# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 16:00:09 2021
#   Inital geometry file: a 209 line input string
#   Ligand name: {4-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-(methoxycarbonyl)phenyl}(fluoro)propanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cc(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O)ccc1C(F)(C(O)=O)C(O)=O
#
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
 903  903  '{4-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-(methoxycarbonyl)phenyl}(fluoro)propanedioic acid'  ligand  84  48  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_903
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
 903  C1    C  CR6   0   0.165  19.2557  26.0309  20.3911
 903  C2    C  CR16  0  -0.277  17.9835  25.7179  19.9414
 903  C3    C  CR16  0  -0.283  17.2929  26.5854  19.1109
 903  C4    C  CR6   0   0.099  17.8333  27.8006  18.7065
 903  C5    C  CR6   0  -0.018  19.1297  28.1173  19.1490
 903  C6    C  CR16  0  -0.320  19.8126  27.2352  19.9799
 903  C7    C  CH2   0  -0.523  19.9803  25.1337  21.3460
 903  C8    C  CH1   0  -0.224  19.6502  25.5174  22.8060
 903  C9    C  C     0   0.576  20.3711  24.5479  23.7333
 903  N10   N  NH1   0  -0.641  19.6596  23.4661  24.0779
 903  O11   O  O     0  -0.485  21.5189  24.7457  24.0985
 903  N12   N  NH1   0  -0.624  20.0522  26.8651  23.0962
 903  C13   C  C     0   0.525  19.1947  27.9037  23.1861
 903  O14   O  O     0  -0.489  17.9821  27.7746  23.1263
 903  C15   C  CH3   0  -0.780  19.8537  29.2506  23.3384
 903  C16   C  CH1   0  -0.167  20.2658  22.3269  24.7153
 903  C17   C  C     0   0.569  21.2204  21.6405  23.7281
 903  N18   N  NT    0  -0.444  22.0638  20.7265  24.2445
 903  O19   O  O     0  -0.491  21.1740  21.9114  22.5374
 903  C20   C  CH2   0  -0.337  22.0538  20.3204  25.6460
 903  C21   C  CH2   0  -0.429  20.7984  19.5721  26.0800
 903  C22   C  CH2   0  -0.420  22.9439  19.9735  23.3623
 903  C23   C  CR6   0   0.117  22.4628  18.5626  23.1399
 903  C24   C  CH2   0  -0.441  19.5996  20.4700  26.3465
 903  C25   C  CH2   0  -0.473  19.1731  21.3556  25.1838
 903  C26   C  CR16  0  -0.293  23.1960  17.4771  23.6020
 903  C27   C  CR16  0  -0.298  22.7429  16.1782  23.4172
 903  C28   C  CR6   0   0.078  21.5365  15.9279  22.7661
 903  C29   C  CR16  0  -0.296  20.8009  17.0228  22.3030
 903  C30   C  CR16  0  -0.277  21.2565  18.3162  22.4860
 903  C31   C  CR6   0   0.091  21.0510  14.5475  22.5688
 903  C32   C  CR16  0  -0.312  19.6889  14.2489  22.6443
 903  C33   C  CR16  0  -0.240  19.2335  12.9514  22.4607
 903  C34   C  CR16  0  -0.267  20.1317  11.9251  22.1984
 903  C35   C  CR16  0  -0.240  21.4890  12.2090  22.1204
 903  C36   C  CR16  0  -0.313  21.9433  13.5067  22.3031
 903  C37   C  C     0   0.560  19.8148  29.3750  18.7462
 903  O38   O  O2    0  -0.444  20.7408  29.7419  19.6116
 903  O39   O  O     0  -0.444  19.5642  29.9932  17.7393
 903  C40   C  CT    0   0.159  17.0396  28.6755  17.7544
 903  C41   C  C     0   0.497  16.9909  30.1755  18.0825
 903  O42   O  OH1   0  -0.570  17.1128  30.4045  19.3719
 903  O43   O  O     0  -0.416  16.7637  30.9969  17.2392
 903  C75   C  C     0   0.477  15.5527  28.2718  17.7407
 903  O76   O  OH1   0  -0.562  15.2390  27.5537  16.6889
 903  O77   O  O     0  -0.403  14.8013  28.6086  18.6151
 903  F80   F  F     0  -0.336  17.5355  28.5392  16.4825
 903  C81   C  CH3   0  -0.425  21.4957  30.9188  19.3171
 903  H2    H  HCR6  0   0.267  17.5163  24.7859  20.2353
 903  H3    H  HCR6  0   0.273  16.3091  26.2730  18.7902
 903  H6    H  HCR6  0   0.268  20.8138  27.4790  20.3066
 903  H71   H  HCH2  0   0.276  19.6997  24.0927  21.1792
 903  H72   H  HCH2  0   0.271  21.0601  25.2048  21.1971
 903  H8    H  HCH1  0   0.296  18.5713  25.4507  22.9549
 903  H10   H  HNH1  0   0.407  18.7472  23.3381  23.6680
 903  H12   H  HNH1  0   0.399  21.0424  27.0426  23.1625
 903  H151  H  HCH3  0   0.263  19.2965  29.8615  24.0460
 903  H152  H  HCH3  0   0.250  20.8908  29.1893  23.6632
 903  H153  H  HCH3  0   0.265  19.8351  29.7614  22.3741
 903  H16   H  HCH1  0   0.277  20.8238  22.6771  25.5885
 903  H201  H  HCH2  0   0.273  22.9180  19.6719  25.7826
 903  H202  H  HCH2  0   0.258  22.2300  21.1854  26.2917
 903  H211  H  HCH2  0   0.237  20.5583  18.8170  25.3273
 903  H212  H  HCH2  0   0.242  21.0339  19.0303  26.9990
 903  H221  H  HCH2  0   0.280  23.0230  20.5030  22.4149
 903  H222  H  HCH2  0   0.272  23.9416  19.9573  23.8055
 903  H241  H  HCH2  0   0.245  18.7484  19.8523  26.6399
 903  H242  H  HCH2  0   0.227  19.8197  21.1120  27.2057
 903  H251  H  HCH2  0   0.261  18.3179  21.9512  25.5112
 903  H252  H  HCH2  0   0.245  18.8245  20.7525  24.3398
 903  H26   H  HCR6  0   0.254  24.1316  17.6438  24.1234
 903  H27   H  HCR6  0   0.253  23.3281  15.3546  23.8074
 903  H29   H  HCR6  0   0.254  19.8709  16.8612  21.7717
 903  H30   H  HCR6  0   0.254  20.6702  19.1437  22.1048
 903  H32   H  HCR6  0   0.254  18.9764  15.0333  22.8676
 903  H33   H  HCR6  0   0.257  18.1738  12.7423  22.5300
 903  H34   H  HCR6  0   0.257  19.7773  10.9126  22.0550
 903  H35   H  HCR6  0   0.258  22.1978  11.4186  21.9095
 903  H36   H  HCR6  0   0.254  23.0032  13.7134  22.2190
 903  H42   H  HOH1  0   0.493  17.0000  31.3502  19.5589
 903  H76   H  HOH1  0   0.499  14.2976  27.3165  16.7108
 903  H811  H  HCH3  0   0.258  22.2007  31.0288  20.1350
 903  H812  H  HCH3  0   0.246  22.0397  30.8179  18.3787
 903  H813  H  HCH3  0   0.244  20.8534  31.7973  19.2706

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
 903  C1   C2    aromatic  1.385  0.020  1.385
 903  C1   C6    aromatic  1.389  0.020  1.389
 903  C1   C7    single    1.497  0.020  1.497
 903  C2   C3    aromatic  1.385  0.020  1.385
 903  C2   H2    single    0.930  0.020  1.080
 903  C3   C4    aromatic  1.390  0.020  1.390
 903  C3   H3    single    0.930  0.020  1.080
 903  C4   C5    aromatic  1.406  0.020  1.406
 903  C4   C40   single    1.517  0.020  1.517
 903  C5   C6    aromatic  1.391  0.020  1.391
 903  C5   C37   single    1.488  0.020  1.488
 903  C6   H6    single    0.930  0.020  1.080
 903  C7   C8    single    1.545  0.020  1.545
 903  C7   H71   single    0.970  0.020  1.090
 903  C7   H72   single    0.970  0.020  1.090
 903  C8   C9    single    1.523  0.020  1.523
 903  C8   N12   single    1.436  0.020  1.436
 903  C8   H8    single    0.970  0.020  1.090
 903  C9   N10   single    1.340  0.020  1.340
 903  C9   O11   double    1.221  0.020  1.221
 903  N10  C16   single    1.439  0.020  1.439
 903  N10  H10   single    0.860  0.020  1.020
 903  N12  C13   single    1.350  0.020  1.350
 903  N12  H12   single    0.860  0.020  1.020
 903  C13  O14   double    1.221  0.020  1.221
 903  C13  C15   single    1.507  0.020  1.507
 903  C15  H151  single    0.970  0.020  1.090
 903  C15  H152  single    0.970  0.020  1.090
 903  C15  H153  single    0.970  0.020  1.090
 903  C16  C17   single    1.535  0.020  1.535
 903  C16  C25   single    1.535  0.020  1.535
 903  C16  H16   single    0.970  0.020  1.090
 903  C17  N18   single    1.347  0.020  1.347
 903  C17  O19   double    1.222  0.020  1.222
 903  N18  C20   single    1.459  0.020  1.459
 903  N18  C22   single    1.456  0.020  1.456
 903  C20  C21   single    1.525  0.020  1.525
 903  C20  H201  single    0.970  0.020  1.090
 903  C20  H202  single    0.970  0.020  1.090
 903  C21  C24   single    1.521  0.020  1.521
 903  C21  H211  single    0.970  0.020  1.090
 903  C21  H212  single    0.970  0.020  1.090
 903  C22  C23   single    1.507  0.020  1.507
 903  C22  H221  single    0.970  0.020  1.090
 903  C22  H222  single    0.970  0.020  1.090
 903  C23  C26   aromatic  1.389  0.020  1.389
 903  C23  C30   aromatic  1.394  0.020  1.394
 903  C24  C25   single    1.522  0.020  1.522
 903  C24  H241  single    0.970  0.020  1.090
 903  C24  H242  single    0.970  0.020  1.090
 903  C25  H251  single    0.970  0.020  1.090
 903  C25  H252  single    0.970  0.020  1.090
 903  C26  C27   aromatic  1.388  0.020  1.388
 903  C26  H26   single    0.930  0.020  1.080
 903  C27  C28   aromatic  1.394  0.020  1.394
 903  C27  H27   single    0.930  0.020  1.080
 903  C28  C29   aromatic  1.398  0.020  1.398
 903  C28  C31   single    1.477  0.020  1.477
 903  C29  C30   aromatic  1.384  0.020  1.384
 903  C29  H29   single    0.930  0.020  1.080
 903  C30  H30   single    0.930  0.020  1.080
 903  C31  C32   aromatic  1.396  0.020  1.396
 903  C31  C36   aromatic  1.396  0.020  1.396
 903  C32  C33   aromatic  1.387  0.020  1.387
 903  C32  H32   single    0.930  0.020  1.080
 903  C33  C34   aromatic  1.389  0.020  1.389
 903  C33  H33   single    0.930  0.020  1.080
 903  C34  C35   aromatic  1.389  0.020  1.389
 903  C34  H34   single    0.930  0.020  1.080
 903  C35  C36   aromatic  1.387  0.020  1.387
 903  C35  H35   single    0.930  0.020  1.080
 903  C36  H36   single    0.930  0.020  1.080
 903  C37  O38   single    1.319  0.020  1.319
 903  C37  O39   double    1.208  0.020  1.208
 903  O38  C81   single    1.429  0.020  1.429
 903  C40  C41   single    1.536  0.020  1.536
 903  C40  C75   single    1.541  0.020  1.541
 903  C40  F80   single    1.372  0.020  1.372
 903  C41  O42   single    1.315  0.020  1.315
 903  C41  O43   double    1.199  0.020  1.199
 903  O42  H42   single    0.850  0.020  0.980
 903  C75  O76   single    1.312  0.020  1.312
 903  C75  O77   double    1.201  0.020  1.201
 903  O76  H76   single    0.850  0.020  0.980
 903  C81  H811  single    0.970  0.020  1.090
 903  C81  H812  single    0.970  0.020  1.090
 903  C81  H813  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
 903  C7    C1   C6    120.95  3.000
 903  C7    C1   C2    121.07  3.000
 903  C6    C1   C2    117.90  3.000
 903  H2    C2   C3    119.11  3.000
 903  H2    C2   C1    120.16  3.000
 903  C3    C2   C1    120.73  3.000
 903  H3    C3   C4    121.35  3.000
 903  H3    C3   C2    116.78  3.000
 903  C4    C3   C2    121.87  3.000
 903  C40   C4   C5    123.36  3.000
 903  C40   C4   C3    118.90  3.000
 903  C5    C4   C3    117.64  3.000
 903  C37   C5   C6    118.14  3.000
 903  C37   C5   C4    122.00  3.000
 903  C6    C5   C4    119.86  3.000
 903  H6    C6   C5    119.48  3.000
 903  H6    C6   C1    118.51  3.000
 903  C5    C6   C1    121.99  3.000
 903  H72   C7   H71   107.19  3.000
 903  H72   C7   C8    108.89  3.000
 903  H71   C7   C8    109.05  3.000
 903  H72   C7   C1    110.64  3.000
 903  H71   C7   C1    110.47  3.000
 903  C8    C7   C1    110.51  3.000
 903  H8    C8   N12   107.85  3.000
 903  H8    C8   C9    110.25  3.000
 903  N12   C8   C9    109.99  3.000
 903  H8    C8   C7    108.96  3.000
 903  N12   C8   C7    111.35  3.000
 903  C9    C8   C7    108.43  3.000
 903  O11   C9   N10   123.59  3.000
 903  O11   C9   C8    121.61  3.000
 903  N10   C9   C8    114.78  3.000
 903  H10   N10  C16   117.43  3.000
 903  H10   N10  C9    118.58  3.000
 903  C16   N10  C9    121.95  3.000
 903  H12   N12  C13   118.95  3.000
 903  H12   N12  C8    116.97  3.000
 903  C13   N12  C8    123.90  3.000
 903  C15   C13  O14   122.26  3.000
 903  C15   C13  N12   114.62  3.000
 903  O14   C13  N12   123.11  3.000
 903  H153  C15  H152  107.83  3.000
 903  H153  C15  H151  107.64  3.000
 903  H152  C15  H151  109.00  3.000
 903  H153  C15  C13   108.75  3.000
 903  H152  C15  C13   113.35  3.000
 903  H151  C15  C13   110.09  3.000
 903  H16   C16  C25   108.78  3.000
 903  H16   C16  C17   109.83  3.000
 903  C25   C16  C17   110.85  3.000
 903  H16   C16  N10   108.36  3.000
 903  C25   C16  N10   109.64  3.000
 903  C17   C16  N10   109.33  3.000
 903  O19   C17  N18   123.22  3.000
 903  O19   C17  C16   120.25  3.000
 903  N18   C17  C16   116.51  3.000
 903  C22   N18  C20   116.24  3.000
 903  C22   N18  C17   119.82  3.000
 903  C20   N18  C17   123.56  3.000
 903  H202  C20  H201  105.61  3.000
 903  H202  C20  C21   110.65  3.000
 903  H201  C20  C21   108.99  3.000
 903  H202  C20  N18   110.23  3.000
 903  H201  C20  N18   106.31  3.000
 903  C21   C20  N18   114.56  3.000
 903  H212  C21  H211  106.50  3.000
 903  H212  C21  C24   108.37  3.000
 903  H211  C21  C24   110.81  3.000
 903  H212  C21  C20   107.78  3.000
 903  H211  C21  C20   108.90  3.000
 903  C24   C21  C20   114.15  3.000
 903  H222  C22  H221  107.11  3.000
 903  H222  C22  C23   109.73  3.000
 903  H221  C22  C23   110.51  3.000
 903  H222  C22  N18   108.30  3.000
 903  H221  C22  N18   108.65  3.000
 903  C23   C22  N18   112.37  3.000
 903  C30   C23  C26   118.34  3.000
 903  C30   C23  C22   120.72  3.000
 903  C26   C23  C22   120.93  3.000
 903  H242  C24  H241  106.11  3.000
 903  H242  C24  C25   108.33  3.000
 903  H241  C24  C25   108.41  3.000
 903  H242  C24  C21   108.98  3.000
 903  H241  C24  C21   109.12  3.000
 903  C25   C24  C21   115.48  3.000
 903  H252  C25  H251  106.39  3.000
 903  H252  C25  C24   110.96  3.000
 903  H251  C25  C24   107.92  3.000
 903  H252  C25  C16   109.88  3.000
 903  H251  C25  C16   107.68  3.000
 903  C24   C25  C16   113.69  3.000
 903  H26   C26  C27   119.33  3.000
 903  H26   C26  C23   119.69  3.000
 903  C27   C26  C23   120.98  3.000
 903  H27   C27  C28   119.97  3.000
 903  H27   C27  C26   119.16  3.000
 903  C28   C27  C26   120.85  3.000
 903  C31   C28  C29   120.99  3.000
 903  C31   C28  C27   121.00  3.000
 903  C29   C28  C27   118.01  3.000
 903  H29   C29  C30   119.15  3.000
 903  H29   C29  C28   119.83  3.000
 903  C30   C29  C28   121.00  3.000
 903  H30   C30  C29   119.30  3.000
 903  H30   C30  C23   119.89  3.000
 903  C29   C30  C23   120.81  3.000
 903  C36   C31  C32   118.31  3.000
 903  C36   C31  C28   120.80  3.000
 903  C32   C31  C28   120.89  3.000
 903  H32   C32  C33   119.26  3.000
 903  H32   C32  C31   119.87  3.000
 903  C33   C32  C31   120.86  3.000
 903  H33   C33  C34   120.17  3.000
 903  H33   C33  C32   119.58  3.000
 903  C34   C33  C32   120.26  3.000
 903  H34   C34  C35   120.25  3.000
 903  H34   C34  C33   120.31  3.000
 903  C35   C34  C33   119.45  3.000
 903  H35   C35  C36   119.63  3.000
 903  H35   C35  C34   120.11  3.000
 903  C36   C35  C34   120.26  3.000
 903  H36   C36  C35   119.26  3.000
 903  H36   C36  C31   119.86  3.000
 903  C35   C36  C31   120.87  3.000
 903  O39   C37  O38   123.37  3.000
 903  O39   C37  C5    124.25  3.000
 903  O38   C37  C5    112.38  3.000
 903  C81   O38  C37   117.69  3.000
 903  F80   C40  C75   108.33  3.000
 903  F80   C40  C41   107.85  3.000
 903  C75   C40  C41   103.13  3.000
 903  F80   C40  C4    109.59  3.000
 903  C75   C40  C4    111.06  3.000
 903  C41   C40  C4    116.46  3.000
 903  O43   C41  O42   126.01  3.000
 903  O43   C41  C40   121.65  3.000
 903  O42   C41  C40   112.11  3.000
 903  H42   O42  C41   110.35  3.000
 903  O77   C75  O76   125.99  3.000
 903  O77   C75  C40   121.59  3.000
 903  O76   C75  C40   112.42  3.000
 903  H76   O76  C75   110.33  3.000
 903  H813  C81  H812  109.41  3.000
 903  H813  C81  H811  109.47  3.000
 903  H812  C81  H811  109.53  3.000
 903  H813  C81  O38   111.19  3.000
 903  H812  C81  O38   111.42  3.000
 903  H811  C81  O38   105.74  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
 903  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 903  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 903  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 903  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 903  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 903  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 903  CONST_07  C28   C27  C26  C23     0.00   0.0  0
 903  CONST_08  C28   C29  C30  C23     0.00   0.0  0
 903  CONST_09  C29   C30  C23  C26     0.00   0.0  0
 903  CONST_10  C29   C28  C27  C26     0.00   0.0  0
 903  CONST_11  C31   C28  C27  C26   180.00   0.0  0
 903  CONST_12  C30   C23  C26  C27     0.00   0.0  0
 903  CONST_13  C30   C29  C28  C27     0.00   0.0  0
 903  CONST_16  C33   C32  C31  C28   180.00   0.0  0
 903  CONST_17  C35   C36  C31  C28   180.00   0.0  0
 903  CONST_20  C31   C28  C29  C30   180.00   0.0  0
 903  CONST_21  C34   C33  C32  C31     0.00   0.0  0
 903  CONST_22  C34   C35  C36  C31     0.00   0.0  0
 903  CONST_23  C35   C36  C31  C32     0.00   0.0  0
 903  CONST_24  C35   C34  C33  C32     0.00   0.0  0
 903  CONST_25  C36   C31  C32  C33     0.00   0.0  0
 903  CONST_26  C36   C35  C34  C33     0.00   0.0  0
 903  CONST_27  C37   C5   C6   C1    180.00   0.0  0
 903  CONST_28  C40   C4   C3   C2    180.00   0.0  0
 903  CONST_29  C7    C1   C2   C3    180.00   0.0  0
 903  CONST_30  C37   C5   C4   C3    180.00   0.0  0
 903  CONST_31  C7    C1   C6   C5    180.00   0.0  0
 903  CONST_32  C40   C4   C5   C6    180.00   0.0  0
 903  CONST_33  C27   C26  C23  C22   180.00   0.0  0
 903  CONST_34  C29   C30  C23  C22   180.00   0.0  0
 903  CONST_35  H3    C3   C2   C1    180.00   0.0  0
 903  CONST_36  H6    C6   C1   C2    180.00   0.0  0
 903  CONST_37  H2    C2   C3   C4    180.00   0.0  0
 903  CONST_38  H27   C27  C26  C23   180.00   0.0  0
 903  CONST_39  H29   C29  C30  C23   180.00   0.0  0
 903  CONST_40  H30   C30  C23  C26   180.00   0.0  0
 903  CONST_41  H26   C26  C27  C28   180.00   0.0  0
 903  CONST_42  H32   C32  C31  C28     0.00   0.0  0
 903  CONST_43  H36   C36  C31  C28     0.00   0.0  0
 903  CONST_44  H33   C33  C32  C31   180.00   0.0  0
 903  CONST_45  H35   C35  C36  C31   180.00   0.0  0
 903  CONST_46  H34   C34  C33  C32   180.00   0.0  0
 903  CONST_47  C16   N10  C9   C8    180.00   0.0  0
 903  CONST_48  C16   N10  C9   O11     0.00   0.0  0
 903  CONST_49  O14   C13  N12  C8      0.00   0.0  0
 903  CONST_50  C15   C13  N12  C8    180.00   0.0  0
 903  CONST_51  H10   N10  C9   C8      0.00   0.0  0
 903  CONST_52  H12   N12  C13  O14   180.00   0.0  0
 903  CONST_53  H42   O42  C41  C40   180.00   0.0  0
 903  CONST_54  H76   O76  C75  C40   180.00   0.0  0
 903  Var_01    C26   C23  C22  N18  -114.27  30.0  2
 903  Var_02    C8    C7   C1   C2    -88.99  30.0  2
 903  Var_03    C41   C40  C4   C3    135.99  30.0  2
 903  Var_04    O38   C37  C5   C4    155.65  30.0  2
 903  Var_05    O42   C41  C40  C4    -28.18  30.0  3
 903  Var_06    O76   C75  C40  C4   -101.74  30.0  3
 903  Var_07    H151  C15  C13  N12  -140.35  30.0  3
 903  Var_08    H811  C81  O38  C37  -179.10  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
 903  chir_01  C8   C7   C9   N12  negativ
 903  chir_02  C16  N10  C17  C25  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
 903  plan-1  C1   0.020
 903  plan-1  C2   0.020
 903  plan-1  C3   0.020
 903  plan-1  C4   0.020
 903  plan-1  C5   0.020
 903  plan-1  C6   0.020
 903  plan-1  C7   0.020
 903  plan-1  C37  0.020
 903  plan-1  C40  0.020
 903  plan-1  H2   0.020
 903  plan-1  H3   0.020
 903  plan-1  H6   0.020
 903  plan-2  C40  0.020
 903  plan-2  C41  0.020
 903  plan-2  O42  0.020
 903  plan-2  O43  0.020
 903  plan-2  H42  0.020
 903  plan-3  C40  0.020
 903  plan-3  C75  0.020
 903  plan-3  O76  0.020
 903  plan-3  O77  0.020
 903  plan-3  H76  0.020
 903  plan-4  C5   0.020
 903  plan-4  C37  0.020
 903  plan-4  O38  0.020
 903  plan-4  O39  0.020
 903  plan-5  C22  0.020
 903  plan-5  C23  0.020
 903  plan-5  C26  0.020
 903  plan-5  C27  0.020
 903  plan-5  C28  0.020
 903  plan-5  C29  0.020
 903  plan-5  C30  0.020
 903  plan-5  C31  0.020
 903  plan-5  H26  0.020
 903  plan-5  H27  0.020
 903  plan-5  H29  0.020
 903  plan-5  H30  0.020
 903  plan-6  C28  0.020
 903  plan-6  C31  0.020
 903  plan-6  C32  0.020
 903  plan-6  C33  0.020
 903  plan-6  C34  0.020
 903  plan-6  C35  0.020
 903  plan-6  C36  0.020
 903  plan-6  H32  0.020
 903  plan-6  H33  0.020
 903  plan-6  H34  0.020
 903  plan-6  H35  0.020
 903  plan-6  H36  0.020
 903  plan-7  C8   0.020
 903  plan-7  C9   0.020
 903  plan-7  N10  0.020
 903  plan-7  O11  0.020
 903  plan-7  C16  0.020
 903  plan-7  H10  0.020
 903  plan-8  C8   0.020
 903  plan-8  N12  0.020
 903  plan-8  C13  0.020
 903  plan-8  O14  0.020
 903  plan-8  C15  0.020
 903  plan-8  H12  0.020
 903  plan-9  C16  0.020
 903  plan-9  C17  0.020
 903  plan-9  N18  0.020
 903  plan-9  O19  0.020
 903  plan-9  C20  0.020
 903  plan-9  C22  0.020

