# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:05:23 2022
#   Inital geometry file: a 180 line input string
#   Ligand name: (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 AFJ  AFJ  (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide  ligand  82  33  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AFJ
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 AFJ  S1    S  S2    0  -0.039    2.0994   4.8477   0.4424
 AFJ  C2    C  CH2   0  -0.548    2.5591   3.1190   0.7456
 AFJ  C5    C  CH2   0  -0.463    1.6940   2.2107  -0.1162
 AFJ  C8    C  CH1   0  -0.186    2.0532   0.7335   0.0548
 AFJ  N10   N  NH1   0  -0.642    3.3720   0.4787  -0.4575
 AFJ  C12   C  C     0   0.570    3.9702  -0.7174  -0.3026
 AFJ  O13   O  O     0  -0.490    3.4414  -1.6238   0.3258
 AFJ  C14   C  CH2   0  -0.581    5.3357  -0.8539  -0.9354
 AFJ  C17   C  CH2   0  -0.403    6.3769  -1.3360   0.0722
 AFJ  C20   C  CH1   0  -0.234    7.7573  -1.5936  -0.5334
 AFJ  C22   C  CH3   0  -0.661    8.3694  -0.3351  -1.1409
 AFJ  C26   C  CH3   0  -0.652    8.6856  -2.1814   0.5252
 AFJ  C30   C  C     0   0.569    1.0112  -0.1120  -0.6810
 AFJ  O31   O  O     0  -0.487    1.0780  -0.2906  -1.8851
 AFJ  N32   N  NH1   0  -0.643    0.0123  -0.5483   0.1029
 AFJ  C34   C  CH1   0  -0.106   -1.1129  -1.3448  -0.3459
 AFJ  C36   C  CH1   0   0.040   -2.4113  -0.5210  -0.2844
 AFJ  O38   O  OH1   0  -0.663   -2.6344  -0.0058   1.0130
 AFJ  C40   C  CH2   0  -0.459   -2.4363   0.5708  -1.3486
 AFJ  C43   C  CH1   0  -0.365   -3.6703   1.4809  -1.3094
 AFJ  C45   C  CH3   0  -0.654   -3.5948   2.5375  -2.4057
 AFJ  C49   C  C     0   0.548   -4.9333   0.6476  -1.4613
 AFJ  O50   O  O     0  -0.504   -5.2788   0.2007  -2.5485
 AFJ  N51   N  NH1   0  -0.626   -5.6156   0.4374  -0.3244
 AFJ  C53   C  CH2   0  -0.263   -6.8145  -0.3625  -0.2078
 AFJ  C56   C  CH2   0  -0.434   -7.9096   0.3683   0.5561
 AFJ  C59   C  CH2   0  -0.427   -9.1554  -0.4895   0.7374
 AFJ  C62   C  CH3   0  -0.661  -10.2507   0.2312   1.5105
 AFJ  C66   C  CH2   0  -0.415   -1.2208  -2.6298   0.4716
 AFJ  C69   C  CH1   0  -0.235    0.0250  -3.5181   0.4713
 AFJ  C71   C  CH3   0  -0.651   -0.2253  -4.7479   1.3398
 AFJ  C75   C  CH3   0  -0.665    0.4471  -3.9316  -0.9348
 AFJ  C79   C  CH3   0  -0.764    3.2431   5.6732   1.5697
 AFJ  H2    H  HCH2  0   0.265    3.6188   2.9906   0.5173
 AFJ  H2A   H  HCH2  0   0.268    2.4119   2.8857   1.8024
 AFJ  H5    H  HCH2  0   0.264    0.6456   2.3461   0.1595
 AFJ  H5A   H  HCH2  0   0.259    1.7829   2.4863  -1.1713
 AFJ  H8    H  HCH1  0   0.270    2.0339   0.4901   1.1222
 AFJ  HN10  H  HNH1  0   0.404    3.7956   1.1611  -1.0654
 AFJ  H14   H  HCH2  0   0.261    5.2542  -1.5788  -1.7517
 AFJ  H14A  H  HCH2  0   0.252    5.6451   0.0908  -1.3851
 AFJ  H17   H  HCH2  0   0.220    6.4728  -0.5982   0.8765
 AFJ  H17A  H  HCH2  0   0.231    6.0181  -2.2569   0.5379
 AFJ  H20   H  HCH1  0   0.215    7.6403  -2.3361  -1.3321
 AFJ  H22   H  HCH3  0   0.228    9.3750  -0.5324  -1.5161
 AFJ  H22A  H  HCH3  0   0.229    7.7839   0.0474  -1.9776
 AFJ  H22B  H  HCH3  0   0.213    8.4446   0.4611  -0.3956
 AFJ  H26   H  HCH3  0   0.224    8.2872  -3.1123   0.9330
 AFJ  H26A  H  HCH3  0   0.226    9.6729  -2.3951   0.1124
 AFJ  H26B  H  HCH3  0   0.213    8.8181  -1.4849   1.3569
 AFJ  HN32  H  HNH1  0   0.395    0.1255  -0.4412   1.0996
 AFJ  H34   H  HCH1  0   0.258   -0.9354  -1.5976  -1.3926
 AFJ  H36   H  HCH1  0   0.237   -3.2362  -1.2176  -0.4685
 AFJ  HO38  H  HOH1  0   0.441   -2.0416   0.7409   1.1499
 AFJ  H40   H  HCH2  0   0.235   -1.5499   1.2078  -1.2522
 AFJ  H40A  H  HCH2  0   0.242   -2.3674   0.0993  -2.3329
 AFJ  H43   H  HCH1  0   0.245   -3.6923   1.9971  -0.3457
 AFJ  H45   H  HCH3  0   0.236   -4.4561   3.2054  -2.3750
 AFJ  H45A  H  HCH3  0   0.232   -2.6990   3.1467  -2.2810
 AFJ  H45B  H  HCH3  0   0.227   -3.5546   2.0816  -3.3947
 AFJ  HN51  H  HNH1  0   0.391   -5.2122   0.7807   0.5327
 AFJ  H53   H  HCH2  0   0.242   -7.1575  -0.6129  -1.2107
 AFJ  H53A  H  HCH2  0   0.231   -6.5806  -1.3069   0.2945
 AFJ  H56   H  HCH2  0   0.219   -7.5312   0.6698   1.5390
 AFJ  H56A  H  HCH2  0   0.223   -8.1667   1.2902   0.0256
 AFJ  H59   H  HCH2  0   0.217   -9.5353  -0.7909  -0.2435
 AFJ  H59A  H  HCH2  0   0.217   -8.8861  -1.4144   1.2563
 AFJ  H62   H  HCH3  0   0.218   -9.9098   0.5075   2.5098
 AFJ  H62A  H  HCH3  0   0.218  -10.5521   1.1480   1.0009
 AFJ  H62B  H  HCH3  0   0.228  -11.1379  -0.3925   1.6235
 AFJ  H66   H  HCH2  0   0.228   -1.4789  -2.3773   1.5054
 AFJ  H66A  H  HCH2  0   0.224   -2.0676  -3.2014   0.0769
 AFJ  H69   H  HCH1  0   0.224    0.8526  -2.9544   0.9138
 AFJ  H71   H  HCH3  0   0.211   -1.0372  -5.3558   0.9329
 AFJ  H71A  H  HCH3  0   0.224    0.6637  -5.3786   1.3940
 AFJ  H71B  H  HCH3  0   0.222   -0.4978  -4.4705   2.3598
 AFJ  H75   H  HCH3  0   0.233    0.7721  -3.0810  -1.5341
 AFJ  H75A  H  HCH3  0   0.224    1.2825  -4.6331  -0.8967
 AFJ  H75B  H  HCH3  0   0.209   -0.3723  -4.4237  -1.4652
 AFJ  H79   H  HCH3  0   0.275    3.0910   6.7459   1.4648
 AFJ  H79A  H  HCH3  0   0.262    3.0496   5.3933   2.6041
 AFJ  H79B  H  HCH3  0   0.262    4.2776   5.4423   1.3195

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 AFJ  S1   C2    single  1.814  0.020  1.814
 AFJ  S1   C79   single  1.806  0.020  1.806
 AFJ  C5   C2    single  1.522  0.020  1.522
 AFJ  C2   H2    single  0.970  0.020  1.090
 AFJ  C2   H2A   single  0.970  0.020  1.090
 AFJ  C5   C8    single  1.530  0.020  1.530
 AFJ  C5   H5    single  0.970  0.020  1.090
 AFJ  C5   H5A   single  0.970  0.020  1.090
 AFJ  C30  C8    single  1.530  0.020  1.530
 AFJ  C8   N10   single  1.438  0.020  1.438
 AFJ  C8   H8    single  0.970  0.020  1.090
 AFJ  N10  C12   single  1.346  0.020  1.346
 AFJ  N10  HN10  single  0.860  0.020  1.020
 AFJ  C12  O13   double  1.223  0.020  1.223
 AFJ  C12  C14   single  1.511  0.020  1.511
 AFJ  C14  C17   single  1.527  0.020  1.527
 AFJ  C14  H14   single  0.970  0.020  1.090
 AFJ  C14  H14A  single  0.970  0.020  1.090
 AFJ  C20  C17   single  1.529  0.020  1.529
 AFJ  C17  H17   single  0.970  0.020  1.090
 AFJ  C17  H17A  single  0.970  0.020  1.090
 AFJ  C26  C20   single  1.526  0.020  1.526
 AFJ  C20  C22   single  1.526  0.020  1.526
 AFJ  C20  H20   single  0.970  0.020  1.090
 AFJ  C22  H22   single  0.970  0.020  1.090
 AFJ  C22  H22A  single  0.970  0.020  1.090
 AFJ  C22  H22B  single  0.970  0.020  1.090
 AFJ  C26  H26   single  0.970  0.020  1.090
 AFJ  C26  H26A  single  0.970  0.020  1.090
 AFJ  C26  H26B  single  0.970  0.020  1.090
 AFJ  O31  C30   double  1.219  0.020  1.219
 AFJ  C30  N32   single  1.343  0.020  1.343
 AFJ  C34  N32   single  1.450  0.020  1.450
 AFJ  N32  HN32  single  0.860  0.020  1.020
 AFJ  C36  C34   single  1.539  0.020  1.539
 AFJ  C34  C66   single  1.527  0.020  1.527
 AFJ  C34  H34   single  0.970  0.020  1.090
 AFJ  C40  C36   single  1.525  0.020  1.525
 AFJ  C36  O38   single  1.414  0.020  1.414
 AFJ  C36  H36   single  0.970  0.020  1.090
 AFJ  O38  HO38  single  0.850  0.020  0.980
 AFJ  C43  C40   single  1.534  0.020  1.534
 AFJ  C40  H40   single  0.970  0.020  1.090
 AFJ  C40  H40A  single  0.970  0.020  1.090
 AFJ  C49  C43   single  1.521  0.020  1.521
 AFJ  C45  C43   single  1.524  0.020  1.524
 AFJ  C43  H43   single  0.970  0.020  1.090
 AFJ  C45  H45   single  0.970  0.020  1.090
 AFJ  C45  H45A  single  0.970  0.020  1.090
 AFJ  C45  H45B  single  0.970  0.020  1.090
 AFJ  N51  C49   single  1.342  0.020  1.342
 AFJ  O50  C49   double  1.225  0.020  1.225
 AFJ  C53  N51   single  1.446  0.020  1.446
 AFJ  N51  HN51  single  0.860  0.020  1.020
 AFJ  C56  C53   single  1.522  0.020  1.522
 AFJ  C53  H53   single  0.970  0.020  1.090
 AFJ  C53  H53A  single  0.970  0.020  1.090
 AFJ  C59  C56   single  1.523  0.020  1.523
 AFJ  C56  H56   single  0.970  0.020  1.090
 AFJ  C56  H56A  single  0.970  0.020  1.090
 AFJ  C62  C59   single  1.522  0.020  1.522
 AFJ  C59  H59   single  0.970  0.020  1.090
 AFJ  C59  H59A  single  0.970  0.020  1.090
 AFJ  C62  H62   single  0.970  0.020  1.090
 AFJ  C62  H62A  single  0.970  0.020  1.090
 AFJ  C62  H62B  single  0.970  0.020  1.090
 AFJ  C66  C69   single  1.530  0.020  1.530
 AFJ  C66  H66   single  0.970  0.020  1.090
 AFJ  C66  H66A  single  0.970  0.020  1.090
 AFJ  C71  C69   single  1.526  0.020  1.526
 AFJ  C69  C75   single  1.525  0.020  1.525
 AFJ  C69  H69   single  0.970  0.020  1.090
 AFJ  C71  H71   single  0.970  0.020  1.090
 AFJ  C71  H71A  single  0.970  0.020  1.090
 AFJ  C71  H71B  single  0.970  0.020  1.090
 AFJ  C75  H75   single  0.970  0.020  1.090
 AFJ  C75  H75A  single  0.970  0.020  1.090
 AFJ  C75  H75B  single  0.970  0.020  1.090
 AFJ  C79  H79   single  0.970  0.020  1.090
 AFJ  C79  H79A  single  0.970  0.020  1.090
 AFJ  C79  H79B  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 AFJ  C79   S1   C2     99.83  3.000
 AFJ  H2A   C2   H2    107.94  3.000
 AFJ  H2A   C2   C5    110.12  3.000
 AFJ  H2    C2   C5    111.30  3.000
 AFJ  H2A   C2   S1    109.33  3.000
 AFJ  H2    C2   S1    108.85  3.000
 AFJ  C5    C2   S1    109.27  3.000
 AFJ  H5A   C5   H5    106.86  3.000
 AFJ  H5A   C5   C8    109.39  3.000
 AFJ  H5    C5   C8    108.47  3.000
 AFJ  H5A   C5   C2    110.47  3.000
 AFJ  H5    C5   C2    109.19  3.000
 AFJ  C8    C5   C2    112.30  3.000
 AFJ  H8    C8   C30   109.50  3.000
 AFJ  H8    C8   N10   108.92  3.000
 AFJ  C30   C8   N10   110.81  3.000
 AFJ  H8    C8   C5    108.63  3.000
 AFJ  N10   C8   C5    110.29  3.000
 AFJ  C30   C8   C5    108.66  3.000
 AFJ  HN10  N10  C12   118.98  3.000
 AFJ  HN10  N10  C8    118.74  3.000
 AFJ  C12   N10  C8    121.61  3.000
 AFJ  C14   C12  O13   122.60  3.000
 AFJ  C14   C12  N10   115.70  3.000
 AFJ  O13   C12  N10   121.69  3.000
 AFJ  H14A  C14  H14   106.68  3.000
 AFJ  H14A  C14  C17   110.61  3.000
 AFJ  H14   C14  C17   109.50  3.000
 AFJ  H14A  C14  C12   110.52  3.000
 AFJ  H14   C14  C12   107.75  3.000
 AFJ  C17   C14  C12   111.62  3.000
 AFJ  H17A  C17  H17   106.47  3.000
 AFJ  H17A  C17  C20   108.86  3.000
 AFJ  H17   C17  C20   108.97  3.000
 AFJ  H17A  C17  C14   108.87  3.000
 AFJ  H17   C17  C14   109.36  3.000
 AFJ  C20   C17  C14   114.04  3.000
 AFJ  H20   C20  C26   108.02  3.000
 AFJ  H20   C20  C22   108.14  3.000
 AFJ  C26   C20  C22   110.49  3.000
 AFJ  H20   C20  C17   107.83  3.000
 AFJ  C22   C20  C17   112.39  3.000
 AFJ  C26   C20  C17   109.84  3.000
 AFJ  H22B  C22  H22A  107.73  3.000
 AFJ  H22B  C22  H22   107.62  3.000
 AFJ  H22A  C22  H22   107.13  3.000
 AFJ  H22B  C22  C20   110.91  3.000
 AFJ  H22A  C22  C20   112.30  3.000
 AFJ  H22   C22  C20   110.94  3.000
 AFJ  H26B  C26  H26A  107.64  3.000
 AFJ  H26B  C26  H26   107.66  3.000
 AFJ  H26A  C26  H26   107.73  3.000
 AFJ  H26B  C26  C20   110.87  3.000
 AFJ  H26A  C26  C20   111.31  3.000
 AFJ  H26   C26  C20   111.45  3.000
 AFJ  N32   C30  O31   124.74  3.000
 AFJ  N32   C30  C8    113.92  3.000
 AFJ  O31   C30  C8    121.23  3.000
 AFJ  HN32  N32  C34   116.82  3.000
 AFJ  HN32  N32  C30   117.31  3.000
 AFJ  C34   N32  C30   125.12  3.000
 AFJ  H34   C34  C66   109.28  3.000
 AFJ  H34   C34  C36   107.43  3.000
 AFJ  C66   C34  C36   111.68  3.000
 AFJ  H34   C34  N32   107.33  3.000
 AFJ  C66   C34  N32   110.58  3.000
 AFJ  C36   C34  N32   110.38  3.000
 AFJ  H36   C36  C40   109.01  3.000
 AFJ  H36   C36  O38   105.50  3.000
 AFJ  C40   C36  O38   112.15  3.000
 AFJ  H36   C36  C34   106.75  3.000
 AFJ  O38   C36  C34   111.40  3.000
 AFJ  C40   C36  C34   111.67  3.000
 AFJ  HO38  O38  C36   108.41  3.000
 AFJ  H40A  C40  H40   106.19  3.000
 AFJ  H40A  C40  C43   109.24  3.000
 AFJ  H40   C40  C43   107.67  3.000
 AFJ  H40A  C40  C36   108.57  3.000
 AFJ  H40   C40  C36   109.97  3.000
 AFJ  C43   C40  C36   114.84  3.000
 AFJ  H43   C43  C49   109.27  3.000
 AFJ  H43   C43  C45   107.91  3.000
 AFJ  C49   C43  C45   110.43  3.000
 AFJ  H43   C43  C40   108.60  3.000
 AFJ  C45   C43  C40   110.67  3.000
 AFJ  C49   C43  C40   109.91  3.000
 AFJ  H45B  C45  H45A  107.89  3.000
 AFJ  H45B  C45  H45   108.12  3.000
 AFJ  H45A  C45  H45   107.66  3.000
 AFJ  H45B  C45  C43   111.38  3.000
 AFJ  H45A  C45  C43   110.22  3.000
 AFJ  H45   C45  C43   111.42  3.000
 AFJ  N51   C49  O50   123.43  3.000
 AFJ  O50   C49  C43   121.52  3.000
 AFJ  N51   C49  C43   115.04  3.000
 AFJ  HN51  N51  C53   116.86  3.000
 AFJ  HN51  N51  C49   117.62  3.000
 AFJ  C53   N51  C49   125.19  3.000
 AFJ  H53A  C53  H53   106.95  3.000
 AFJ  H53A  C53  C56   109.73  3.000
 AFJ  H53   C53  C56   110.24  3.000
 AFJ  H53A  C53  N51   109.70  3.000
 AFJ  H53   C53  N51   108.30  3.000
 AFJ  C56   C53  N51   111.80  3.000
 AFJ  H56A  C56  H56   106.52  3.000
 AFJ  H56A  C56  C59   109.87  3.000
 AFJ  H56   C56  C59   109.31  3.000
 AFJ  H56A  C56  C53   109.28  3.000
 AFJ  H56   C56  C53   109.51  3.000
 AFJ  C59   C56  C53   112.19  3.000
 AFJ  H59A  C59  H59   106.12  3.000
 AFJ  H59A  C59  C62   109.66  3.000
 AFJ  H59   C59  C62   109.63  3.000
 AFJ  H59A  C59  C56   109.34  3.000
 AFJ  H59   C59  C56   109.41  3.000
 AFJ  C62   C59  C56   112.48  3.000
 AFJ  H62B  C62  H62A  107.71  3.000
 AFJ  H62B  C62  H62   107.70  3.000
 AFJ  H62A  C62  H62   107.52  3.000
 AFJ  H62B  C62  C59   111.56  3.000
 AFJ  H62A  C62  C59   111.06  3.000
 AFJ  H62   C62  C59   111.11  3.000
 AFJ  H66A  C66  H66   106.17  3.000
 AFJ  H66A  C66  C69   109.05  3.000
 AFJ  H66   C66  C69   109.03  3.000
 AFJ  H66A  C66  C34   107.51  3.000
 AFJ  H66   C66  C34   109.15  3.000
 AFJ  C69   C66  C34   115.53  3.000
 AFJ  H69   C69  C75   107.64  3.000
 AFJ  H69   C69  C71   107.99  3.000
 AFJ  C75   C69  C71   110.58  3.000
 AFJ  H69   C69  C66   108.45  3.000
 AFJ  C75   C69  C66   112.51  3.000
 AFJ  C71   C69  C66   109.52  3.000
 AFJ  H71B  C71  H71A  107.69  3.000
 AFJ  H71B  C71  H71   107.69  3.000
 AFJ  H71A  C71  H71   107.60  3.000
 AFJ  H71B  C71  C69   111.58  3.000
 AFJ  H71A  C71  C69   111.12  3.000
 AFJ  H71   C71  C69   110.98  3.000
 AFJ  H75B  C75  H75A  107.54  3.000
 AFJ  H75B  C75  H75   107.94  3.000
 AFJ  H75A  C75  H75   107.01  3.000
 AFJ  H75B  C75  C69   111.22  3.000
 AFJ  H75A  C75  C69   110.72  3.000
 AFJ  H75   C75  C69   112.20  3.000
 AFJ  H79B  C79  H79A  109.42  3.000
 AFJ  H79B  C79  H79   108.64  3.000
 AFJ  H79A  C79  H79   108.67  3.000
 AFJ  H79B  C79  S1    111.18  3.000
 AFJ  H79A  C79  S1    111.28  3.000
 AFJ  H79   C79  S1    107.57  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 AFJ  CONST_01  C34   N32  C30  C8    180.00   0.0  0
 AFJ  CONST_02  O13   C12  N10  C8      0.00   0.0  0
 AFJ  CONST_03  C14   C12  N10  C8    180.00   0.0  0
 AFJ  CONST_04  C34   N32  C30  O31     0.00   0.0  0
 AFJ  CONST_05  C53   N51  C49  C43   180.00   0.0  0
 AFJ  CONST_06  C53   N51  C49  O50     0.00   0.0  0
 AFJ  CONST_07  HN32  N32  C30  C8      0.00   0.0  0
 AFJ  CONST_08  HN10  N10  C12  O13   180.00   0.0  0
 AFJ  CONST_09  HN51  N51  C49  C43     0.00   0.0  0
 AFJ  Var_01    C8    C5   C2   S1    178.31  30.0  1
 AFJ  Var_02    C17   C14  C12  N10   126.61  30.0  3
 AFJ  Var_03    C20   C17  C14  C12   175.68  30.0  3
 AFJ  Var_04    C26   C20  C17  C14  -175.21  30.0  1
 AFJ  Var_05    C71   C69  C66  C34   179.26  30.0  3
 AFJ  Var_06    C56   C53  N51  C49  -131.37  30.0  2
 AFJ  Var_07    C59   C56  C53  N51  -177.49  30.0  1
 AFJ  Var_08    C62   C59  C56  C53   179.54  30.0  2
 AFJ  Var_09    H79   C79  S1   C2    178.35  30.0  3
 AFJ  Var_10    H26   C26  C20  C17    58.47  30.0  3
 AFJ  Var_11    H22   C22  C20  C17   176.85  30.0  3
 AFJ  Var_12    H62   C62  C59  C56   -60.32  30.0  3
 AFJ  Var_13    H71   C71  C69  C66    62.84  30.0  3
 AFJ  Var_14    H75   C75  C69  C66    65.49  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 AFJ  chir_01  C8   C5   C30  N10  negativ
 AFJ  chir_02  C34  N32  C36  C66  positiv
 AFJ  chir_03  C36  O38  C34  C40  positiv
 AFJ  chir_04  C43  C40  C49  C45  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 AFJ  plan-1  C8    0.020
 AFJ  plan-1  N10   0.020
 AFJ  plan-1  C12   0.020
 AFJ  plan-1  O13   0.020
 AFJ  plan-1  C14   0.020
 AFJ  plan-1  HN10  0.020
 AFJ  plan-2  C8    0.020
 AFJ  plan-2  C30   0.020
 AFJ  plan-2  O31   0.020
 AFJ  plan-2  N32   0.020
 AFJ  plan-2  C34   0.020
 AFJ  plan-2  HN32  0.020
 AFJ  plan-3  C43   0.020
 AFJ  plan-3  C49   0.020
 AFJ  plan-3  O50   0.020
 AFJ  plan-3  N51   0.020
 AFJ  plan-3  C53   0.020
 AFJ  plan-3  HN51  0.020

