;
;
; This file was generated by PRODRG version AA100323.0717
; PRODRG written/copyrighted by Daan van Aalten
; and Alexander Schuettelkopf
;
; Questions/comments to dava@davapc1.bioch.dundee.ac.uk
;
; When using this software in a publication, cite:
; A. W. Schuettelkopf and D. M. F. van Aalten (2004).
; PRODRG - a tool for high-throughput crystallography
; of protein-ligand complexes.
; Acta Crystallogr. D60, 1355--1363.
;
;
[ moleculetype ]
; Name nrexcl
AMO 3
[ atoms ]
; nr type resnr resid atom cgnr charge mass
1 CH3 1 AMO CBE 1 -0.011 15.0350
2 CH2 1 AMO CBD 1 0.011 14.0270
3 CH2 1 AMO CBC 2 0.000 14.0270
4 CH2 1 AMO CBB 2 0.000 14.0270
5 CH2 1 AMO CBA 2 0.001 14.0270
6 CH2 1 AMO CAZ 2 -0.001 14.0270
7 CH2 1 AMO CAY 3 0.000 14.0270
8 CH2 1 AMO CAX 3 0.002 14.0270
9 CH2 1 AMO CAW 3 0.000 14.0270
10 CH2 1 AMO CAV 3 0.000 14.0270
11 CH2 1 AMO CAU 3 0.000 14.0270
12 CH2 1 AMO CAT 3 -0.001 14.0270
13 CH2 1 AMO CAS 3 -0.001 14.0270
14 CH2 1 AMO CAR 4 0.037 14.0270
15 CH2 1 AMO CAQ 4 0.038 14.0270
16 CH2 1 AMO CAP 4 0.038 14.0270
17 CH2 1 AMO CAO 4 0.036 14.0270
18 CH2 1 AMO CAN 4 0.038 14.0270
19 C 1 AMO CAL 4 0.219 12.0110
20 O 1 AMO OAM 4 -0.406 15.9994
21 C 1 AMO CAJ 5 -0.002 12.0110
22 CR1 1 AMO CAK 5 -0.002 12.0110
23 HC 1 AMO HAK 5 0.006 1.0080
24 C 1 AMO CAE 5 -0.002 12.0110
25 SDMSO 1 AMO SAB 6 1.652 32.0600
26 OM 1 AMO OAC 6 -0.569 15.9994
27 OM 1 AMO OAD 6 -0.569 15.9994
28 OM 1 AMO OAA 6 -0.569 15.9994
29 CR1 1 AMO CAI 6 -0.015 12.0110
30 HC 1 AMO HAI 6 0.001 1.0080
31 CR1 1 AMO CAG 6 -0.016 12.0110
32 HC 1 AMO HAG 6 0.001 1.0080
33 C 1 AMO CAF 6 0.084 12.0110
34 N 1 AMO NAH 7 0.032 14.0067
35 H 1 AMO HAH 7 -0.027 1.0080
36 C 1 AMO CBF 7 0.032 12.0110
37 CR1 1 AMO CBJ 7 -0.037 12.0110
38 HC 1 AMO HBQ 7 0.000 1.0080
39 CR1 1 AMO CBK 8 -0.021 12.0110
40 HC 1 AMO HBR 8 0.001 1.0080
41 CR1 1 AMO CBG 8 -0.020 12.0110
42 HC 1 AMO HBO 8 0.000 1.0080
43 CR1 1 AMO CBH 8 -0.021 12.0110
44 HC 1 AMO HBP 8 0.001 1.0080
45 C 1 AMO CBI 8 0.060 12.0110
46 N 1 AMO NBL 9 0.044 14.0067
47 H 1 AMO HBZ 9 -0.020 1.0080
48 C 1 AMO CBM 9 0.044 12.0110
49 CR1 1 AMO CBO 9 -0.028 12.0110
50 HC 1 AMO HBT 9 0.000 1.0080
51 C 1 AMO CBP 9 -0.040 12.0110
52 SDMSO 1 AMO SCA 10 1.652 32.0600
53 OM 1 AMO OCC 10 -0.569 15.9994
54 OM 1 AMO OCD 10 -0.569 15.9994
55 OM 1 AMO OCB 10 -0.569 15.9994
56 CR1 1 AMO CBN 10 -0.015 12.0110
57 HC 1 AMO HBS 10 0.001 1.0080
58 CR1 1 AMO CBR 10 -0.016 12.0110
59 HC 1 AMO HBU 10 0.001 1.0080
60 C 1 AMO CBQ 10 0.084 12.0110
61 N 1 AMO NBS 11 0.032 14.0067
62 H 1 AMO HB0 11 -0.027 1.0080
63 C 1 AMO CBT 11 0.032 12.0110
64 CR1 1 AMO CBU 11 -0.037 12.0110
65 HC 1 AMO HBV 11 0.000 1.0080
66 CR1 1 AMO CBV 12 -0.019 12.0110
67 HC 1 AMO HBW 12 0.001 1.0080
68 C 1 AMO CBW 12 0.064 12.0110
69 NT 1 AMO NBZ 12 0.019 14.0067
70 H 1 AMO HB2 12 -0.014 1.0080
71 H 1 AMO HB1 12 -0.014 1.0080
72 CR1 1 AMO CBY 12 -0.020 12.0110
73 HC 1 AMO HBY 12 0.001 1.0080
74 CR1 1 AMO CBX 12 -0.019 12.0110
75 HC 1 AMO HBX 12 0.001 1.0080
[ bonds ]
; ai aj fu c0, c1, ...
2 1 2 0.153 7150000.0 0.153 7150000.0 ; CBD CBE
2 3 2 0.153 7150000.0 0.153 7150000.0 ; CBD CBC
3 4 2 0.153 7150000.0 0.153 7150000.0 ; CBC CBB
4 5 2 0.153 7150000.0 0.153 7150000.0 ; CBB CBA
5 6 2 0.153 7150000.0 0.153 7150000.0 ; CBA CAZ
6 7 2 0.153 7150000.0 0.153 7150000.0 ; CAZ CAY
7 8 2 0.153 7150000.0 0.153 7150000.0 ; CAY CAX
8 9 2 0.153 7150000.0 0.153 7150000.0 ; CAX CAW
9 10 2 0.153 7150000.0 0.153 7150000.0 ; CAW CAV
10 11 2 0.153 7150000.0 0.153 7150000.0 ; CAV CAU
11 12 2 0.153 7150000.0 0.153 7150000.0 ; CAU CAT
12 13 2 0.153 7150000.0 0.153 7150000.0 ; CAT CAS
13 14 2 0.153 7150000.0 0.153 7150000.0 ; CAS CAR
14 15 2 0.153 7150000.0 0.153 7150000.0 ; CAR CAQ
15 16 2 0.153 7150000.0 0.153 7150000.0 ; CAQ CAP
16 17 2 0.153 7150000.0 0.153 7150000.0 ; CAP CAO
17 18 2 0.153 7150000.0 0.153 7150000.0 ; CAO CAN
19 18 2 0.153 7150000.0 0.153 7150000.0 ; CAL CAN
19 20 2 0.123 16600000.0 0.123 16600000.0 ; CAL OAM
21 19 2 0.139 10800000.0 0.139 10800000.0 ; CAJ CAL
21 22 2 0.139 10800000.0 0.139 10800000.0 ; CAJ CAK
21 29 2 0.139 10800000.0 0.139 10800000.0 ; CAJ CAI
22 23 2 0.109 12300000.0 0.109 12300000.0 ; CAK HAK
24 22 2 0.139 10800000.0 0.139 10800000.0 ; CAE CAK
24 25 2 0.175 2619184.0 0.175 2619184.0 ; CAE SAB
24 33 2 0.139 10800000.0 0.139 10800000.0 ; CAE CAF
25 26 2 0.153 8040000.0 0.153 8040000.0 ; SAB OAC
25 27 2 0.153 8040000.0 0.153 8040000.0 ; SAB OAD
25 28 2 0.153 8040000.0 0.153 8040000.0 ; SAB OAA
29 30 2 0.109 12300000.0 0.109 12300000.0 ; CAI HAI
29 31 2 0.139 10800000.0 0.139 10800000.0 ; CAI CAG
31 32 2 0.109 12300000.0 0.109 12300000.0 ; CAG HAG
33 31 2 0.139 10800000.0 0.139 10800000.0 ; CAF CAG
33 34 2 0.133 10600000.0 0.133 10600000.0 ; CAF NAH
34 35 2 0.100 18700000.0 0.100 18700000.0 ; NAH HAH
36 34 2 0.133 10600000.0 0.133 10600000.0 ; CBF NAH
36 37 2 0.139 10800000.0 0.139 10800000.0 ; CBF CBJ
36 41 2 0.139 10800000.0 0.139 10800000.0 ; CBF CBG
37 38 2 0.109 12300000.0 0.109 12300000.0 ; CBJ HBQ
37 39 2 0.139 10800000.0 0.139 10800000.0 ; CBJ CBK
39 40 2 0.109 12300000.0 0.109 12300000.0 ; CBK HBR
45 39 2 0.139 10800000.0 0.139 10800000.0 ; CBI CBK
41 42 2 0.109 12300000.0 0.109 12300000.0 ; CBG HBO
41 43 2 0.139 10800000.0 0.139 10800000.0 ; CBG CBH
43 44 2 0.109 12300000.0 0.109 12300000.0 ; CBH HBP
45 43 2 0.139 10800000.0 0.139 10800000.0 ; CBI CBH
45 46 2 0.133 10600000.0 0.133 10600000.0 ; CBI NBL
46 47 2 0.100 18700000.0 0.100 18700000.0 ; NBL HBZ
48 46 2 0.133 10600000.0 0.133 10600000.0 ; CBM NBL
48 49 2 0.139 10800000.0 0.139 10800000.0 ; CBM CBO
48 56 2 0.139 10800000.0 0.139 10800000.0 ; CBM CBN
49 50 2 0.109 12300000.0 0.109 12300000.0 ; CBO HBT
51 49 2 0.139 10800000.0 0.139 10800000.0 ; CBP CBO
51 52 2 0.175 2619184.0 0.175 2619184.0 ; CBP SCA
51 60 2 0.139 10800000.0 0.139 10800000.0 ; CBP CBQ
52 53 2 0.153 8040000.0 0.153 8040000.0 ; SCA OCC
52 54 2 0.153 8040000.0 0.153 8040000.0 ; SCA OCD
52 55 2 0.153 8040000.0 0.153 8040000.0 ; SCA OCB
56 57 2 0.109 12300000.0 0.109 12300000.0 ; CBN HBS
56 58 2 0.139 10800000.0 0.139 10800000.0 ; CBN CBR
58 59 2 0.109 12300000.0 0.109 12300000.0 ; CBR HBU
60 58 2 0.139 10800000.0 0.139 10800000.0 ; CBQ CBR
60 61 2 0.133 10600000.0 0.133 10600000.0 ; CBQ NBS
61 62 2 0.100 18700000.0 0.100 18700000.0 ; NBS HB0
63 61 2 0.133 10600000.0 0.133 10600000.0 ; CBT NBS
63 64 2 0.139 10800000.0 0.139 10800000.0 ; CBT CBU
63 74 2 0.139 10800000.0 0.139 10800000.0 ; CBT CBX
64 65 2 0.109 12300000.0 0.109 12300000.0 ; CBU HBV
64 66 2 0.139 10800000.0 0.139 10800000.0 ; CBU CBV
66 67 2 0.109 12300000.0 0.109 12300000.0 ; CBV HBW
68 66 2 0.139 10800000.0 0.139 10800000.0 ; CBW CBV
68 69 2 0.133 10600000.0 0.133 10600000.0 ; CBW NBZ
68 72 2 0.139 10800000.0 0.139 10800000.0 ; CBW CBY
69 70 2 0.100 18700000.0 0.100 18700000.0 ; NBZ HB2
69 71 2 0.100 18700000.0 0.100 18700000.0 ; NBZ HB1
72 73 2 0.109 12300000.0 0.109 12300000.0 ; CBY HBY
72 74 2 0.139 10800000.0 0.139 10800000.0 ; CBY CBX
74 75 2 0.109 12300000.0 0.109 12300000.0 ; CBX HBX
[ pairs ]
; ai aj fu c0, c1, ...
1 4 1 ; CBE CBB
2 5 1 ; CBD CBA
3 6 1 ; CBC CAZ
4 7 1 ; CBB CAY
5 8 1 ; CBA CAX
6 9 1 ; CAZ CAW
7 10 1 ; CAY CAV
8 11 1 ; CAX CAU
9 12 1 ; CAW CAT
10 13 1 ; CAV CAS
11 14 1 ; CAU CAR
12 15 1 ; CAT CAQ
13 16 1 ; CAS CAP
14 17 1 ; CAR CAO
15 18 1 ; CAQ CAN
16 19 1 ; CAP CAL
17 20 1 ; CAO OAM
17 21 1 ; CAO CAJ
18 22 1 ; CAN CAK
18 29 1 ; CAN CAI
19 23 1 ; CAL HAK
19 24 1 ; CAL CAE
19 30 1 ; CAL HAI
19 31 1 ; CAL CAG
20 22 1 ; OAM CAK
20 29 1 ; OAM CAI
21 25 1 ; CAJ SAB
21 32 1 ; CAJ HAG
21 33 1 ; CAJ CAF
22 26 1 ; CAK OAC
22 27 1 ; CAK OAD
22 28 1 ; CAK OAA
22 30 1 ; CAK HAI
22 31 1 ; CAK CAG
22 34 1 ; CAK NAH
23 25 1 ; HAK SAB
23 29 1 ; HAK CAI
23 33 1 ; HAK CAF
24 29 1 ; CAE CAI
24 32 1 ; CAE HAG
24 35 1 ; CAE HAH
24 36 1 ; CAE CBF
25 31 1 ; SAB CAG
25 34 1 ; SAB NAH
26 33 1 ; OAC CAF
27 33 1 ; OAD CAF
28 33 1 ; OAA CAF
29 34 1 ; CAI NAH
30 32 1 ; HAI HAG
30 33 1 ; HAI CAF
31 35 1 ; CAG HAH
31 36 1 ; CAG CBF
32 34 1 ; HAG NAH
33 37 1 ; CAF CBJ
33 41 1 ; CAF CBG
34 38 1 ; NAH HBQ
34 39 1 ; NAH CBK
34 42 1 ; NAH HBO
34 43 1 ; NAH CBH
35 37 1 ; HAH CBJ
35 41 1 ; HAH CBG
36 40 1 ; CBF HBR
36 44 1 ; CBF HBP
36 45 1 ; CBF CBI
37 42 1 ; CBJ HBO
37 43 1 ; CBJ CBH
37 46 1 ; CBJ NBL
38 40 1 ; HBQ HBR
38 41 1 ; HBQ CBG
38 45 1 ; HBQ CBI
39 41 1 ; CBK CBG
39 44 1 ; CBK HBP
39 47 1 ; CBK HBZ
39 48 1 ; CBK CBM
40 43 1 ; HBR CBH
40 46 1 ; HBR NBL
41 46 1 ; CBG NBL
42 44 1 ; HBO HBP
42 45 1 ; HBO CBI
43 47 1 ; CBH HBZ
43 48 1 ; CBH CBM
44 46 1 ; HBP NBL
45 49 1 ; CBI CBO
45 56 1 ; CBI CBN
46 50 1 ; NBL HBT
46 51 1 ; NBL CBP
46 57 1 ; NBL HBS
46 58 1 ; NBL CBR
47 49 1 ; HBZ CBO
47 56 1 ; HBZ CBN
48 52 1 ; CBM SCA
48 59 1 ; CBM HBU
48 60 1 ; CBM CBQ
49 53 1 ; CBO OCC
49 54 1 ; CBO OCD
49 55 1 ; CBO OCB
49 57 1 ; CBO HBS
49 58 1 ; CBO CBR
49 61 1 ; CBO NBS
50 52 1 ; HBT SCA
50 56 1 ; HBT CBN
50 60 1 ; HBT CBQ
51 56 1 ; CBP CBN
51 59 1 ; CBP HBU
51 62 1 ; CBP HB0
51 63 1 ; CBP CBT
52 58 1 ; SCA CBR
52 61 1 ; SCA NBS
53 60 1 ; OCC CBQ
54 60 1 ; OCD CBQ
55 60 1 ; OCB CBQ
56 61 1 ; CBN NBS
57 59 1 ; HBS HBU
57 60 1 ; HBS CBQ
58 62 1 ; CBR HB0
58 63 1 ; CBR CBT
59 61 1 ; HBU NBS
60 64 1 ; CBQ CBU
60 74 1 ; CBQ CBX
61 65 1 ; NBS HBV
61 66 1 ; NBS CBV
61 72 1 ; NBS CBY
61 75 1 ; NBS HBX
62 64 1 ; HB0 CBU
62 74 1 ; HB0 CBX
63 67 1 ; CBT HBW
63 68 1 ; CBT CBW
63 73 1 ; CBT HBY
64 69 1 ; CBU NBZ
64 72 1 ; CBU CBY
64 75 1 ; CBU HBX
65 67 1 ; HBV HBW
65 68 1 ; HBV CBW
65 74 1 ; HBV CBX
66 70 1 ; CBV HB2
66 71 1 ; CBV HB1
66 73 1 ; CBV HBY
66 74 1 ; CBV CBX
67 69 1 ; HBW NBZ
67 72 1 ; HBW CBY
68 75 1 ; CBW HBX
69 73 1 ; NBZ HBY
69 74 1 ; NBZ CBX
70 72 1 ; HB2 CBY
71 72 1 ; HB1 CBY
73 75 1 ; HBY HBX
[ angles ]
; ai aj ak fu c0, c1, ...
1 2 3 2 109.5 520.0 109.5 520.0 ; CBE CBD CBC
2 3 4 2 109.5 520.0 109.5 520.0 ; CBD CBC CBB
3 4 5 2 109.5 520.0 109.5 520.0 ; CBC CBB CBA
4 5 6 2 109.5 520.0 109.5 520.0 ; CBB CBA CAZ
5 6 7 2 109.5 520.0 109.5 520.0 ; CBA CAZ CAY
6 7 8 2 109.5 520.0 109.5 520.0 ; CAZ CAY CAX
7 8 9 2 109.5 520.0 109.5 520.0 ; CAY CAX CAW
8 9 10 2 109.5 520.0 109.5 520.0 ; CAX CAW CAV
9 10 11 2 109.5 520.0 109.5 520.0 ; CAW CAV CAU
10 11 12 2 109.5 520.0 109.5 520.0 ; CAV CAU CAT
11 12 13 2 109.5 520.0 109.5 520.0 ; CAU CAT CAS
12 13 14 2 109.5 520.0 109.5 520.0 ; CAT CAS CAR
13 14 15 2 109.5 520.0 109.5 520.0 ; CAS CAR CAQ
14 15 16 2 109.5 520.0 109.5 520.0 ; CAR CAQ CAP
15 16 17 2 109.5 520.0 109.5 520.0 ; CAQ CAP CAO
16 17 18 2 109.5 520.0 109.5 520.0 ; CAP CAO CAN
17 18 19 2 109.5 520.0 109.5 520.0 ; CAO CAN CAL
18 19 20 2 121.0 685.0 121.0 685.0 ; CAN CAL OAM
18 19 21 2 115.0 610.0 115.0 610.0 ; CAN CAL CAJ
20 19 21 2 121.0 685.0 121.0 685.0 ; OAM CAL CAJ
19 21 22 2 120.0 560.0 120.0 560.0 ; CAL CAJ CAK
19 21 29 2 120.0 560.0 120.0 560.0 ; CAL CAJ CAI
22 21 29 2 120.0 560.0 120.0 560.0 ; CAK CAJ CAI
21 22 23 2 120.0 505.0 120.0 505.0 ; CAJ CAK HAK
21 22 24 2 120.0 505.0 120.0 505.0 ; CAJ CAK CAE
23 22 24 2 120.0 505.0 120.0 505.0 ; HAK CAK CAE
22 24 25 2 120.0 560.0 120.0 560.0 ; CAK CAE SAB
22 24 33 2 120.0 560.0 120.0 560.0 ; CAK CAE CAF
25 24 33 2 120.0 560.0 120.0 560.0 ; SAB CAE CAF
24 25 26 2 109.5 518.0 109.5 518.0 ; CAE SAB OAC
24 25 27 2 109.5 518.0 109.5 518.0 ; CAE SAB OAD
24 25 28 2 109.5 518.0 109.5 518.0 ; CAE SAB OAA
26 25 27 2 109.5 518.0 109.5 518.0 ; OAC SAB OAD
26 25 28 2 109.5 518.0 109.5 518.0 ; OAC SAB OAA
27 25 28 2 109.5 518.0 109.5 518.0 ; OAD SAB OAA
21 29 30 2 120.0 505.0 120.0 505.0 ; CAJ CAI HAI
21 29 31 2 120.0 505.0 120.0 505.0 ; CAJ CAI CAG
30 29 31 2 120.0 505.0 120.0 505.0 ; HAI CAI CAG
29 31 32 2 120.0 505.0 120.0 505.0 ; CAI CAG HAG
29 31 33 2 120.0 505.0 120.0 505.0 ; CAI CAG CAF
32 31 33 2 120.0 505.0 120.0 505.0 ; HAG CAG CAF
24 33 31 2 120.0 560.0 120.0 560.0 ; CAE CAF CAG
24 33 34 2 115.0 610.0 115.0 610.0 ; CAE CAF NAH
31 33 34 2 120.0 560.0 120.0 560.0 ; CAG CAF NAH
33 34 35 2 123.0 415.0 123.0 415.0 ; CAF NAH HAH
33 34 36 2 117.0 635.0 117.0 635.0 ; CAF NAH CBF
35 34 36 2 123.0 415.0 123.0 415.0 ; HAH NAH CBF
34 36 37 2 120.0 560.0 120.0 560.0 ; NAH CBF CBJ
34 36 41 2 120.0 560.0 120.0 560.0 ; NAH CBF CBG
37 36 41 2 120.0 560.0 120.0 560.0 ; CBJ CBF CBG
36 37 38 2 120.0 505.0 120.0 505.0 ; CBF CBJ HBQ
36 37 39 2 120.0 505.0 120.0 505.0 ; CBF CBJ CBK
38 37 39 2 120.0 505.0 120.0 505.0 ; HBQ CBJ CBK
37 39 40 2 120.0 505.0 120.0 505.0 ; CBJ CBK HBR
37 39 45 2 120.0 505.0 120.0 505.0 ; CBJ CBK CBI
40 39 45 2 120.0 505.0 120.0 505.0 ; HBR CBK CBI
36 41 42 2 120.0 505.0 120.0 505.0 ; CBF CBG HBO
36 41 43 2 120.0 505.0 120.0 505.0 ; CBF CBG CBH
42 41 43 2 120.0 505.0 120.0 505.0 ; HBO CBG CBH
41 43 44 2 120.0 505.0 120.0 505.0 ; CBG CBH HBP
41 43 45 2 120.0 505.0 120.0 505.0 ; CBG CBH CBI
44 43 45 2 120.0 505.0 120.0 505.0 ; HBP CBH CBI
39 45 43 2 120.0 560.0 120.0 560.0 ; CBK CBI CBH
39 45 46 2 120.0 560.0 120.0 560.0 ; CBK CBI NBL
43 45 46 2 120.0 560.0 120.0 560.0 ; CBH CBI NBL
45 46 47 2 123.0 415.0 123.0 415.0 ; CBI NBL HBZ
45 46 48 2 117.0 635.0 117.0 635.0 ; CBI NBL CBM
47 46 48 2 123.0 415.0 123.0 415.0 ; HBZ NBL CBM
46 48 49 2 120.0 560.0 120.0 560.0 ; NBL CBM CBO
46 48 56 2 120.0 560.0 120.0 560.0 ; NBL CBM CBN
49 48 56 2 120.0 560.0 120.0 560.0 ; CBO CBM CBN
48 49 50 2 120.0 505.0 120.0 505.0 ; CBM CBO HBT
48 49 51 2 120.0 505.0 120.0 505.0 ; CBM CBO CBP
50 49 51 2 120.0 505.0 120.0 505.0 ; HBT CBO CBP
49 51 52 2 120.0 560.0 120.0 560.0 ; CBO CBP SCA
49 51 60 2 120.0 560.0 120.0 560.0 ; CBO CBP CBQ
52 51 60 2 120.0 560.0 120.0 560.0 ; SCA CBP CBQ
51 52 53 2 109.5 518.0 109.5 518.0 ; CBP SCA OCC
51 52 54 2 109.5 518.0 109.5 518.0 ; CBP SCA OCD
51 52 55 2 109.5 518.0 109.5 518.0 ; CBP SCA OCB
53 52 54 2 109.5 518.0 109.5 518.0 ; OCC SCA OCD
53 52 55 2 109.5 518.0 109.5 518.0 ; OCC SCA OCB
54 52 55 2 109.5 518.0 109.5 518.0 ; OCD SCA OCB
48 56 57 2 120.0 505.0 120.0 505.0 ; CBM CBN HBS
48 56 58 2 120.0 505.0 120.0 505.0 ; CBM CBN CBR
57 56 58 2 120.0 505.0 120.0 505.0 ; HBS CBN CBR
56 58 59 2 120.0 505.0 120.0 505.0 ; CBN CBR HBU
56 58 60 2 120.0 505.0 120.0 505.0 ; CBN CBR CBQ
59 58 60 2 120.0 505.0 120.0 505.0 ; HBU CBR CBQ
51 60 58 2 120.0 560.0 120.0 560.0 ; CBP CBQ CBR
51 60 61 2 115.0 610.0 115.0 610.0 ; CBP CBQ NBS
58 60 61 2 120.0 560.0 120.0 560.0 ; CBR CBQ NBS
60 61 62 2 123.0 415.0 123.0 415.0 ; CBQ NBS HB0
60 61 63 2 117.0 635.0 117.0 635.0 ; CBQ NBS CBT
62 61 63 2 123.0 415.0 123.0 415.0 ; HB0 NBS CBT
61 63 64 2 120.0 560.0 120.0 560.0 ; NBS CBT CBU
61 63 74 2 120.0 560.0 120.0 560.0 ; NBS CBT CBX
64 63 74 2 120.0 560.0 120.0 560.0 ; CBU CBT CBX
63 64 65 2 120.0 505.0 120.0 505.0 ; CBT CBU HBV
63 64 66 2 120.0 505.0 120.0 505.0 ; CBT CBU CBV
65 64 66 2 120.0 505.0 120.0 505.0 ; HBV CBU CBV
64 66 67 2 120.0 505.0 120.0 505.0 ; CBU CBV HBW
64 66 68 2 120.0 505.0 120.0 505.0 ; CBU CBV CBW
67 66 68 2 120.0 505.0 120.0 505.0 ; HBW CBV CBW
66 68 69 2 120.0 560.0 120.0 560.0 ; CBV CBW NBZ
66 68 72 2 120.0 560.0 120.0 560.0 ; CBV CBW CBY
69 68 72 2 120.0 560.0 120.0 560.0 ; NBZ CBW CBY
68 69 70 2 120.0 390.0 120.0 390.0 ; CBW NBZ HB2
68 69 71 2 120.0 390.0 120.0 390.0 ; CBW NBZ HB1
70 69 71 2 120.0 445.0 120.0 445.0 ; HB2 NBZ HB1
68 72 73 2 120.0 505.0 120.0 505.0 ; CBW CBY HBY
68 72 74 2 120.0 505.0 120.0 505.0 ; CBW CBY CBX
73 72 74 2 120.0 505.0 120.0 505.0 ; HBY CBY CBX
63 74 72 2 120.0 505.0 120.0 505.0 ; CBT CBX CBY
63 74 75 2 120.0 505.0 120.0 505.0 ; CBT CBX HBX
72 74 75 2 120.0 505.0 120.0 505.0 ; CBY CBX HBX
[ dihedrals ]
; ai aj ak al fu c0, c1, m, ...
19 18 20 21 2 0.0 167.4 0.0 167.4 ; imp CAL CAN OAM CAJ
21 19 29 22 2 0.0 167.4 0.0 167.4 ; imp CAJ CAL CAI CAK
22 21 24 23 2 0.0 167.4 0.0 167.4 ; imp CAK CAJ CAE HAK
24 22 25 33 2 0.0 167.4 0.0 167.4 ; imp CAE CAK SAB CAF
25 24 27 26 2 35.3 334.8 35.3 334.8 ; imp SAB CAE OAD OAC
29 21 31 30 2 0.0 167.4 0.0 167.4 ; imp CAI CAJ CAG HAI
31 29 33 32 2 0.0 167.4 0.0 167.4 ; imp CAG CAI CAF HAG
33 34 31 24 2 0.0 167.4 0.0 167.4 ; imp CAF NAH CAG CAE
34 33 35 36 2 0.0 167.4 0.0 167.4 ; imp NAH CAF HAH CBF
36 34 41 37 2 0.0 167.4 0.0 167.4 ; imp CBF NAH CBG CBJ
37 36 39 38 2 0.0 167.4 0.0 167.4 ; imp CBJ CBF CBK HBQ
39 37 45 40 2 0.0 167.4 0.0 167.4 ; imp CBK CBJ CBI HBR
41 36 43 42 2 0.0 167.4 0.0 167.4 ; imp CBG CBF CBH HBO
43 41 45 44 2 0.0 167.4 0.0 167.4 ; imp CBH CBG CBI HBP
45 46 43 39 2 0.0 167.4 0.0 167.4 ; imp CBI NBL CBH CBK
46 45 47 48 2 0.0 167.4 0.0 167.4 ; imp NBL CBI HBZ CBM
48 46 56 49 2 0.0 167.4 0.0 167.4 ; imp CBM NBL CBN CBO
49 48 51 50 2 0.0 167.4 0.0 167.4 ; imp CBO CBM CBP HBT
51 49 52 60 2 0.0 167.4 0.0 167.4 ; imp CBP CBO SCA CBQ
52 51 54 53 2 35.3 334.8 35.3 334.8 ; imp SCA CBP OCD OCC
56 48 58 57 2 0.0 167.4 0.0 167.4 ; imp CBN CBM CBR HBS
58 56 60 59 2 0.0 167.4 0.0 167.4 ; imp CBR CBN CBQ HBU
60 61 58 51 2 0.0 167.4 0.0 167.4 ; imp CBQ NBS CBR CBP
61 60 62 63 2 0.0 167.4 0.0 167.4 ; imp NBS CBQ HB0 CBT
63 61 74 64 2 0.0 167.4 0.0 167.4 ; imp CBT NBS CBX CBU
64 63 66 65 2 0.0 167.4 0.0 167.4 ; imp CBU CBT CBV HBV
66 64 68 67 2 0.0 167.4 0.0 167.4 ; imp CBV CBU CBW HBW
68 72 69 66 2 0.0 167.4 0.0 167.4 ; imp CBW CBY NBZ CBV
69 68 71 70 2 0.0 167.4 0.0 167.4 ; imp NBZ CBW HB1 HB2
72 68 74 73 2 0.0 167.4 0.0 167.4 ; imp CBY CBW CBX HBY
74 63 72 75 2 0.0 167.4 0.0 167.4 ; imp CBX CBT CBY HBX
63 64 66 68 2 0.0 209.3 0.0 209.3 ; imp CBT CBU CBV CBW
64 66 68 72 2 0.0 209.3 0.0 209.3 ; imp CBU CBV CBW CBY
66 68 72 74 2 0.0 209.3 0.0 209.3 ; imp CBV CBW CBY CBX
68 72 74 63 2 0.0 209.3 0.0 209.3 ; imp CBW CBY CBX CBT
72 74 63 64 2 0.0 209.3 0.0 209.3 ; imp CBY CBX CBT CBU
74 63 64 66 2 0.0 209.3 0.0 209.3 ; imp CBX CBT CBU CBV
48 49 51 60 2 0.0 209.3 0.0 209.3 ; imp CBM CBO CBP CBQ
49 51 60 58 2 0.0 209.3 0.0 209.3 ; imp CBO CBP CBQ CBR
51 60 58 56 2 0.0 209.3 0.0 209.3 ; imp CBP CBQ CBR CBN
60 58 56 48 2 0.0 209.3 0.0 209.3 ; imp CBQ CBR CBN CBM
58 56 48 49 2 0.0 209.3 0.0 209.3 ; imp CBR CBN CBM CBO
56 48 49 51 2 0.0 209.3 0.0 209.3 ; imp CBN CBM CBO CBP
36 37 39 45 2 0.0 209.3 0.0 209.3 ; imp CBF CBJ CBK CBI
37 39 45 43 2 0.0 209.3 0.0 209.3 ; imp CBJ CBK CBI CBH
39 45 43 41 2 0.0 209.3 0.0 209.3 ; imp CBK CBI CBH CBG
45 43 41 36 2 0.0 209.3 0.0 209.3 ; imp CBI CBH CBG CBF
43 41 36 37 2 0.0 209.3 0.0 209.3 ; imp CBH CBG CBF CBJ
41 36 37 39 2 0.0 209.3 0.0 209.3 ; imp CBG CBF CBJ CBK
21 22 24 33 2 0.0 209.3 0.0 209.3 ; imp CAJ CAK CAE CAF
22 24 33 31 2 0.0 209.3 0.0 209.3 ; imp CAK CAE CAF CAG
24 33 31 29 2 0.0 209.3 0.0 209.3 ; imp CAE CAF CAG CAI
33 31 29 21 2 0.0 209.3 0.0 209.3 ; imp CAF CAG CAI CAJ
31 29 21 22 2 0.0 209.3 0.0 209.3 ; imp CAG CAI CAJ CAK
29 21 22 24 2 0.0 209.3 0.0 209.3 ; imp CAI CAJ CAK CAE
4 3 2 1 1 0.0 5.9 3 0.0 5.9 3 ; dih CBB CBC CBD CBE
5 4 3 2 1 0.0 5.9 3 0.0 5.9 3 ; dih CBA CBB CBC CBD
6 5 4 3 1 0.0 5.9 3 0.0 5.9 3 ; dih CAZ CBA CBB CBC
7 6 5 4 1 0.0 5.9 3 0.0 5.9 3 ; dih CAY CAZ CBA CBB
8 7 6 5 1 0.0 5.9 3 0.0 5.9 3 ; dih CAX CAY CAZ CBA
9 8 7 6 1 0.0 5.9 3 0.0 5.9 3 ; dih CAW CAX CAY CAZ
10 9 8 7 1 0.0 5.9 3 0.0 5.9 3 ; dih CAV CAW CAX CAY
11 10 9 8 1 0.0 5.9 3 0.0 5.9 3 ; dih CAU CAV CAW CAX
12 11 10 9 1 0.0 5.9 3 0.0 5.9 3 ; dih CAT CAU CAV CAW
13 12 11 10 1 0.0 5.9 3 0.0 5.9 3 ; dih CAS CAT CAU CAV
14 13 12 11 1 0.0 5.9 3 0.0 5.9 3 ; dih CAR CAS CAT CAU
15 14 13 12 1 0.0 5.9 3 0.0 5.9 3 ; dih CAQ CAR CAS CAT
16 15 14 13 1 0.0 5.9 3 0.0 5.9 3 ; dih CAP CAQ CAR CAS
17 16 15 14 1 0.0 5.9 3 0.0 5.9 3 ; dih CAO CAP CAQ CAR
18 17 16 15 1 0.0 5.9 3 0.0 5.9 3 ; dih CAN CAO CAP CAQ
19 18 17 16 1 0.0 5.9 3 0.0 5.9 3 ; dih CAL CAN CAO CAP
17 18 19 21 1 0.0 1.0 6 0.0 1.0 6 ; dih CAO CAN CAL CAJ
29 21 19 18 1 180.0 5.9 2 180.0 5.9 2 ; dih CAI CAJ CAL CAN
22 24 25 28 1 0.0 4.2 3 0.0 4.2 3 ; dih CAK CAE SAB OAA
24 33 34 36 1 180.0 33.5 2 180.0 33.5 2 ; dih CAE CAF NAH CBF
41 36 34 33 1 180.0 33.5 2 180.0 33.5 2 ; dih CBG CBF NAH CAF
39 45 46 48 1 180.0 33.5 2 180.0 33.5 2 ; dih CBK CBI NBL CBM
56 48 46 45 1 180.0 33.5 2 180.0 33.5 2 ; dih CBN CBM NBL CBI
49 51 52 55 1 0.0 4.2 3 0.0 4.2 3 ; dih CBO CBP SCA OCB
51 60 61 63 1 180.0 33.5 2 180.0 33.5 2 ; dih CBP CBQ NBS CBT
74 63 61 60 1 180.0 33.5 2 180.0 33.5 2 ; dih CBX CBT NBS CBQ
66 68 69 71 1 180.0 33.5 2 180.0 33.5 2 ; dih CBV CBW NBZ HB1
Thursday, March 05, 2015
AMO.itp
Subscribe to:
Post Comments (Atom)
No comments:
Post a Comment