# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 13:54:55 2020
#   Inital geometry file: a 222 line input string
#   Ligand name: N-[(2S,6S)-6-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-7-oxoheptan-2-yl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)N[C@@H](C)CCC[C@@H](C=O)N(CCC(C)C)[S](=O)(=O)c3ccc(N)cc3
#
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
 595  595  N-[(2S,6S)-6-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-7-oxoheptan-2-yl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide  ligand  92  46  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_595
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
 595  C     C  CR6   0   0.354   4.9895  -0.1631  -3.4269
 595  N     N  NH2   0  -0.854   5.7757  -0.7518  -4.3634
 595  O     O  OS    0  -0.658   2.9903   2.8028   0.3990
 595  S     S  S     0   1.391   2.3645   1.6131  -0.1636
 595  C1    C  CR16  0  -0.322   3.5891  -0.2330  -3.5150
 595  C2    C  CR16  0  -0.228   2.7918   0.3260  -2.5393
 595  C3    C  CR6   0  -0.234   3.3692   0.9646  -1.4453
 595  C4    C  CR16  0  -0.204   4.7562   1.0525  -1.3460
 595  C5    C  CR16  0  -0.325   5.5545   0.5047  -2.3248
 595  N6    N  N     0  -0.587   2.3621   0.4750   1.0277
 595  O7    O  OS    0  -0.656   1.0140   1.7308  -0.7111
 595  C8    C  CH1   0  -0.197   2.7843   0.8075   2.3767
 595  C9    C  CH2   0  -0.469   1.9414   0.1087   3.4501
 595  C10   C  CH2   0  -0.327   1.8973  -0.8595   0.6630
 595  C11   C  CH2   0  -0.392   2.9866  -1.9176   0.5613
 595  C12   C  CH1   0  -0.240   2.5071  -3.1875  -0.1450
 595  C13   C  CH3   0  -0.650   3.6701  -4.1566  -0.3263
 595  C14   C  CH3   0  -0.676   1.3525  -3.8682   0.5844
 595  C15   C  CH2   0  -0.431   0.4832   0.5475   3.3988
 595  C16   C  CH2   0  -0.436  -0.4461  -0.3826   4.1671
 595  C17   C  CH1   0  -0.082  -1.9360  -0.0994   3.9371
 595  N18   N  NH1   0  -0.644  -2.2629   0.0553   2.5206
 595  C19   C  C     0   0.576  -1.9461  -0.8303   1.5650
 595  C20   C  CH1   0  -0.203  -1.9938  -0.3069   0.1107
 595  N21   N  NH1   0  -0.650  -1.7766  -1.3915  -0.8021
 595  C22   C  C     0   0.770  -2.6213  -2.4374  -0.8919
 595  O23   O  O2    0  -0.477  -2.1284  -3.3761  -1.7015
 595  C24   C  CH3   0  -0.416  -2.9331  -4.5308  -1.9124
 595  O25   O  O     0  -0.512  -3.6963  -2.5124  -0.3355
 595  C26   C  C1    0   0.199   4.2550   0.5883   2.6330
 595  O27   O  O     0  -0.358   5.0650   0.2342   1.8185
 595  O28   O  O     0  -0.466  -1.5578  -1.9612   1.8019
 595  C29   C  CR6   0   0.076  -3.3068   1.9036   0.3907
 595  C30   C  CR6   0   0.217  -3.3963   0.6704  -1.7527
 595  C31   C  CR16  0  -0.317  -4.5619   0.2349  -2.3716
 595  C32   C  CR16  0  -0.240  -4.7373   0.3751  -3.7434
 595  C33   C  CR16  0  -0.272  -3.7405   0.9505  -4.5166
 595  C34   C  CR16  0  -0.242  -2.5686   1.3848  -3.9073
 595  C35   C  CR16  0  -0.308  -2.3998   1.2479  -2.5380
 595  C36   C  CR16  0  -0.275  -4.5350   2.3625   0.8657
 595  C37   C  CR16  0  -0.241  -4.6597   3.6234   1.4302
 595  C38   C  CR16  0  -0.263  -3.5501   4.4513   1.5361
 595  C39   C  CR16  0  -0.238  -2.3209   4.0060   1.0709
 595  C40   C  CR16  0  -0.324  -2.1990   2.7450   0.5009
 595  C41   C  CH3   0  -0.655  -2.8196  -1.1264   4.6326
 595  C42   C  CH1   0  -0.445  -3.2496   0.5287  -0.2516
 595  HN    H  HNH2  0   0.394   6.7435  -0.4835  -4.4181
 595  HNA   H  HNH2  0   0.394   5.3622  -1.0036  -5.2451
 595  H1    H  HCR6  0   0.269   3.1290  -0.7261  -4.3621
 595  H2    H  HCR6  0   0.272   1.7167   0.2661  -2.6444
 595  H4    H  HCR6  0   0.271   5.2199   1.5545  -0.5092
 595  H5    H  HCR6  0   0.269   6.6313   0.5869  -2.2433
 595  H8    H  HCH1  0   0.302   2.6402   1.8817   2.5401
 595  H9    H  HCH2  0   0.243   2.0269  -0.9778   3.3529
 595  H9A   H  HCH2  0   0.267   2.3697   0.3536   4.4250
 595  H10   H  HCH2  0   0.270   1.1099  -1.1641   1.3557
 595  H10A  H  HCH2  0   0.236   1.3958  -0.7868  -0.3045
 595  H11   H  HCH2  0   0.245   3.8302  -1.5001   0.0078
 595  H11A  H  HCH2  0   0.217   3.3593  -2.1740   1.5587
 595  H12   H  HCH1  0   0.212   2.1570  -2.8945  -1.1434
 595  H13   H  HCH3  0   0.214   4.0627  -4.4804   0.6407
 595  H13A  H  HCH3  0   0.226   3.3578  -5.0496  -0.8708
 595  H13B  H  HCH3  0   0.224   4.4897  -3.6986  -0.8827
 595  H14   H  HCH3  0   0.226   1.0592  -4.7855   0.0712
 595  H14A  H  HCH3  0   0.213   1.6456  -4.1374   1.6024
 595  H14B  H  HCH3  0   0.241   0.4646  -3.2399   0.6540
 595  H15   H  HCH2  0   0.241   0.4009   1.5700   3.7797
 595  H15A  H  HCH2  0   0.221   0.1719   0.5982   2.3535
 595  H16   H  HCH2  0   0.231  -0.2284  -1.4188   3.9003
 595  H16A  H  HCH2  0   0.238  -0.2577  -0.2951   5.2409
 595  H17   H  HCH1  0   0.249  -2.1605   0.8789   4.3680
 595  HN18  H  HNH1  0   0.411  -2.5317   0.9812   2.2310
 595  H20   H  HCH1  0   0.289  -1.1120   0.3330   0.0076
 595  HN21  H  HNH1  0   0.393  -0.8864  -1.4577  -1.2651
 595  H24   H  HCH3  0   0.248  -2.3644  -5.1721  -2.5798
 595  H24A  H  HCH3  0   0.234  -3.1252  -5.0645  -0.9817
 595  H24B  H  HCH3  0   0.233  -3.8838  -4.2794  -2.3829
 595  H26   H  H     0   0.203   4.5524   0.8175   3.6730
 595  H31   H  HCR6  0   0.246  -5.3434  -0.2230  -1.7775
 595  H32   H  HCR6  0   0.254  -5.6536   0.0295  -4.2045
 595  H33   H  HCR6  0   0.254  -3.8725   1.0603  -5.5853
 595  H34   H  HCR6  0   0.254  -1.7822   1.8336  -4.5005
 595  H35   H  HCR6  0   0.244  -1.4763   1.5952  -2.0903
 595  H36   H  HCR6  0   0.254  -5.4048   1.7200   0.7942
 595  H37   H  HCR6  0   0.260  -5.6236   3.9565   1.7925
 595  H38   H  HCR6  0   0.259  -3.6415   5.4328   1.9828
 595  H39   H  HCR6  0   0.260  -1.4474   4.6396   1.1531
 595  H40   H  HCR6  0   0.272  -1.2219   2.4304   0.1558
 595  H41   H  HCH3  0   0.229  -2.6425  -1.0979   5.7085
 595  H41A  H  HCH3  0   0.233  -3.8749  -0.9138   4.4612
 595  H41B  H  HCH3  0   0.231  -2.6098  -2.1362   4.2834
 595  H42   H  HCH1  0   0.286  -4.1220  -0.0200   0.1064

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
 595  C1   C     aromatic  1.405  0.020  1.405
 595  C    C5    aromatic  1.407  0.020  1.407
 595  C    N     single    1.357  0.020  1.357
 595  N    HN    single    0.890  0.020  1.040
 595  N    HNA   single    0.890  0.020  1.040
 595  S    O     double    1.457  0.020  1.457
 595  O7   S     double    1.462  0.020  1.462
 595  N6   S     single    1.648  0.020  1.648
 595  S    C3    single    1.753  0.020  1.753
 595  C2   C1    aromatic  1.378  0.020  1.378
 595  C1   H1    single    0.930  0.020  1.080
 595  C2   C3    aromatic  1.392  0.020  1.392
 595  C2   H2    single    0.930  0.020  1.080
 595  C3   C4    aromatic  1.393  0.020  1.393
 595  C4   C5    aromatic  1.377  0.020  1.377
 595  C4   H4    single    0.930  0.020  1.080
 595  C5   H5    single    0.930  0.020  1.080
 595  C10  N6    single    1.459  0.020  1.459
 595  N6   C8    single    1.452  0.020  1.452
 595  C9   C8    single    1.533  0.020  1.533
 595  C8   C26   single    1.509  0.020  1.509
 595  C8   H8    single    0.970  0.020  1.090
 595  C15  C9    single    1.524  0.020  1.524
 595  C9   H9    single    0.970  0.020  1.090
 595  C9   H9A   single    0.970  0.020  1.090
 595  C10  C11   single    1.522  0.020  1.522
 595  C10  H10   single    0.970  0.020  1.090
 595  C10  H10A  single    0.970  0.020  1.090
 595  C12  C11   single    1.530  0.020  1.530
 595  C11  H11   single    0.970  0.020  1.090
 595  C11  H11A  single    0.970  0.020  1.090
 595  C13  C12   single    1.525  0.020  1.525
 595  C12  C14   single    1.526  0.020  1.526
 595  C12  H12   single    0.970  0.020  1.090
 595  C13  H13   single    0.970  0.020  1.090
 595  C13  H13A  single    0.970  0.020  1.090
 595  C13  H13B  single    0.970  0.020  1.090
 595  C14  H14   single    0.970  0.020  1.090
 595  C14  H14A  single    0.970  0.020  1.090
 595  C14  H14B  single    0.970  0.020  1.090
 595  C16  C15   single    1.523  0.020  1.523
 595  C15  H15   single    0.970  0.020  1.090
 595  C15  H15A  single    0.970  0.020  1.090
 595  C16  C17   single    1.534  0.020  1.534
 595  C16  H16   single    0.970  0.020  1.090
 595  C16  H16A  single    0.970  0.020  1.090
 595  C41  C17   single    1.523  0.020  1.523
 595  C17  N18   single    1.462  0.020  1.462
 595  C17  H17   single    0.970  0.020  1.090
 595  N18  C19   single    1.341  0.020  1.341
 595  N18  HN18  single    0.860  0.020  1.020
 595  C19  C20   single    1.546  0.020  1.546
 595  C19  O28   double    1.219  0.020  1.219
 595  N21  C20   single    1.434  0.020  1.434
 595  C20  C42   single    1.551  0.020  1.551
 595  C20  H20   single    0.970  0.020  1.090
 595  C22  N21   single    1.347  0.020  1.347
 595  N21  HN21  single    0.860  0.020  1.020
 595  O25  C22   double    1.213  0.020  1.213
 595  O23  C22   single    1.334  0.020  1.334
 595  C24  O23   single    1.423  0.020  1.423
 595  C24  H24   single    0.970  0.020  1.090
 595  C24  H24A  single    0.970  0.020  1.090
 595  C24  H24B  single    0.970  0.020  1.090
 595  O27  C26   double    1.202  0.020  1.202
 595  C26  H26   single    0.930  0.020  1.080
 595  C42  C29   single    1.519  0.020  1.519
 595  C40  C29   aromatic  1.396  0.020  1.396
 595  C29  C36   aromatic  1.395  0.020  1.395
 595  C42  C30   single    1.515  0.020  1.515
 595  C35  C30   aromatic  1.394  0.020  1.394
 595  C30  C31   aromatic  1.390  0.020  1.390
 595  C31  C32   aromatic  1.390  0.020  1.390
 595  C31  H31   single    0.930  0.020  1.080
 595  C33  C32   aromatic  1.387  0.020  1.387
 595  C32  H32   single    0.930  0.020  1.080
 595  C34  C33   aromatic  1.390  0.020  1.390
 595  C33  H33   single    0.930  0.020  1.080
 595  C35  C34   aromatic  1.386  0.020  1.386
 595  C34  H34   single    0.930  0.020  1.080
 595  C35  H35   single    0.930  0.020  1.080
 595  C36  C37   aromatic  1.387  0.020  1.387
 595  C36  H36   single    0.930  0.020  1.080
 595  C38  C37   aromatic  1.388  0.020  1.388
 595  C37  H37   single    0.930  0.020  1.080
 595  C39  C38   aromatic  1.388  0.020  1.388
 595  C38  H38   single    0.930  0.020  1.080
 595  C40  C39   aromatic  1.389  0.020  1.389
 595  C39  H39   single    0.930  0.020  1.080
 595  C40  H40   single    0.930  0.020  1.080
 595  C41  H41   single    0.970  0.020  1.090
 595  C41  H41A  single    0.970  0.020  1.090
 595  C41  H41B  single    0.970  0.020  1.090
 595  C42  H42   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
 595  C5    C    C1    118.23  3.000
 595  C5    C    N     120.92  3.000
 595  C1    C    N     120.84  3.000
 595  HNA   N    HN    114.50  3.000
 595  HNA   N    C     118.38  3.000
 595  HN    N    C     118.63  3.000
 595  O7    S    N6    108.97  3.000
 595  N6    S    C3    105.90  3.000
 595  O7    S    C3    106.58  3.000
 595  C3    S    O     109.77  3.000
 595  N6    S    O     106.58  3.000
 595  O7    S    O     118.39  3.000
 595  H1    C1   C2    119.51  3.000
 595  H1    C1   C     119.69  3.000
 595  C2    C1   C     120.80  3.000
 595  H2    C2   C3    120.92  3.000
 595  H2    C2   C1    118.92  3.000
 595  C3    C2   C1    120.16  3.000
 595  C4    C3   C2    119.85  3.000
 595  C4    C3   S     119.68  3.000
 595  C2    C3   S     120.44  3.000
 595  H4    C4   C5    119.12  3.000
 595  H4    C4   C3    120.78  3.000
 595  C5    C4   C3    120.10  3.000
 595  H5    C5   C4    119.53  3.000
 595  H5    C5   C     119.62  3.000
 595  C4    C5   C     120.85  3.000
 595  C10   N6   C8    122.28  3.000
 595  C8    N6   S     120.87  3.000
 595  C10   N6   S     116.84  3.000
 595  H8    C8   C26   104.19  3.000
 595  H8    C8   C9    105.67  3.000
 595  C26   C8   C9    110.53  3.000
 595  H8    C8   N6    108.95  3.000
 595  C26   C8   N6    114.08  3.000
 595  C9    C8   N6    112.72  3.000
 595  H9A   C9   H9    105.73  3.000
 595  H9A   C9   C15   109.91  3.000
 595  H9    C9   C15   110.97  3.000
 595  H9A   C9   C8    107.88  3.000
 595  H9    C9   C8    110.33  3.000
 595  C15   C9   C8    111.80  3.000
 595  H10A  C10  H10   104.45  3.000
 595  H10A  C10  C11   108.40  3.000
 595  H10   C10  C11   111.38  3.000
 595  H10A  C10  N6    107.86  3.000
 595  H10   C10  N6    109.04  3.000
 595  C11   C10  N6    115.11  3.000
 595  H11A  C11  H11   106.75  3.000
 595  H11A  C11  C12   109.44  3.000
 595  H11   C11  C12   108.99  3.000
 595  H11A  C11  C10   110.20  3.000
 595  H11   C11  C10   108.72  3.000
 595  C12   C11  C10   112.55  3.000
 595  H12   C12  C14   108.21  3.000
 595  H12   C12  C13   107.75  3.000
 595  C14   C12  C13   110.51  3.000
 595  H12   C12  C11   107.35  3.000
 595  C14   C12  C11   112.75  3.000
 595  C13   C12  C11   110.08  3.000
 595  H13B  C13  H13A  107.69  3.000
 595  H13B  C13  H13   107.80  3.000
 595  H13A  C13  H13   107.57  3.000
 595  H13B  C13  C12   111.51  3.000
 595  H13A  C13  C12   111.16  3.000
 595  H13   C13  C12   110.93  3.000
 595  H14B  C14  H14A  107.52  3.000
 595  H14B  C14  H14   107.19  3.000
 595  H14A  C14  H14   107.64  3.000
 595  H14B  C14  C12   112.94  3.000
 595  H14A  C14  C12   110.62  3.000
 595  H14   C14  C12   110.70  3.000
 595  H15A  C15  H15   105.57  3.000
 595  H15A  C15  C16   109.72  3.000
 595  H15   C15  C16   110.44  3.000
 595  H15A  C15  C9    108.57  3.000
 595  H15   C15  C9    109.24  3.000
 595  C16   C15  C9    113.03  3.000
 595  H16A  C16  H16   106.35  3.000
 595  H16A  C16  C17   107.44  3.000
 595  H16   C16  C17   109.40  3.000
 595  H16A  C16  C15   109.95  3.000
 595  H16   C16  C15   109.55  3.000
 595  C17   C16  C15   113.85  3.000
 595  H17   C17  C41   107.73  3.000
 595  H17   C17  N18   103.98  3.000
 595  C41   C17  N18   112.59  3.000
 595  H17   C17  C16   107.80  3.000
 595  N18   C17  C16   112.46  3.000
 595  C41   C17  C16   111.75  3.000
 595  HN18  N18  C19   117.74  3.000
 595  HN18  N18  C17   115.84  3.000
 595  C19   N18  C17   124.60  3.000
 595  O28   C19  C20   120.44  3.000
 595  O28   C19  N18   123.33  3.000
 595  C20   C19  N18   116.07  3.000
 595  H20   C20  C42   108.38  3.000
 595  H20   C20  N21   105.09  3.000
 595  C42   C20  N21   112.41  3.000
 595  H20   C20  C19   105.17  3.000
 595  C42   C20  C19   115.27  3.000
 595  N21   C20  C19   109.75  3.000
 595  HN21  N21  C22   118.25  3.000
 595  HN21  N21  C20   118.48  3.000
 595  C22   N21  C20   122.31  3.000
 595  O25   C22  O23   124.22  3.000
 595  O23   C22  N21   110.79  3.000
 595  O25   C22  N21   124.97  3.000
 595  C24   O23  C22   116.87  3.000
 595  H24B  C24  H24A  109.14  3.000
 595  H24B  C24  H24   109.12  3.000
 595  H24A  C24  H24   109.13  3.000
 595  H24B  C24  O23   111.71  3.000
 595  H24A  C24  O23   111.74  3.000
 595  H24   C24  O23   105.91  3.000
 595  H26   C26  O27   121.15  3.000
 595  H26   C26  C8    113.07  3.000
 595  O27   C26  C8    125.76  3.000
 595  C42   C29  C40   123.33  3.000
 595  C40   C29  C36   118.28  3.000
 595  C42   C29  C36   118.37  3.000
 595  C42   C30  C35   121.85  3.000
 595  C35   C30  C31   118.58  3.000
 595  C42   C30  C31   119.55  3.000
 595  H31   C31  C32   119.53  3.000
 595  H31   C31  C30   119.56  3.000
 595  C32   C31  C30   120.92  3.000
 595  H32   C32  C33   120.23  3.000
 595  H32   C32  C31   119.67  3.000
 595  C33   C32  C31   120.09  3.000
 595  H33   C33  C34   120.25  3.000
 595  H33   C33  C32   120.34  3.000
 595  C34   C33  C32   119.42  3.000
 595  H34   C34  C35   119.59  3.000
 595  H34   C34  C33   120.11  3.000
 595  C35   C34  C33   120.30  3.000
 595  H35   C35  C34   118.70  3.000
 595  H35   C35  C30   120.62  3.000
 595  C34   C35  C30   120.68  3.000
 595  H36   C36  C37   119.57  3.000
 595  H36   C36  C29   119.30  3.000
 595  C37   C36  C29   121.13  3.000
 595  H37   C37  C38   120.18  3.000
 595  H37   C37  C36   119.74  3.000
 595  C38   C37  C36   120.08  3.000
 595  H38   C38  C39   120.28  3.000
 595  H38   C38  C37   120.31  3.000
 595  C39   C38  C37   119.41  3.000
 595  H39   C39  C40   119.46  3.000
 595  H39   C39  C38   120.11  3.000
 595  C40   C39  C38   120.44  3.000
 595  H40   C40  C39   118.27  3.000
 595  H40   C40  C29   121.06  3.000
 595  C39   C40  C29   120.67  3.000
 595  H41B  C41  H41A  108.48  3.000
 595  H41B  C41  H41   108.02  3.000
 595  H41A  C41  H41   107.89  3.000
 595  H41B  C41  C17   111.54  3.000
 595  H41A  C41  C17   111.00  3.000
 595  H41   C41  C17   109.80  3.000
 595  H42   C42  C30   107.14  3.000
 595  H42   C42  C29   106.64  3.000
 595  C30   C42  C29   109.32  3.000
 595  H42   C42  C20   107.44  3.000
 595  C30   C42  C20   111.11  3.000
 595  C29   C42  C20   114.80  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
 595  CONST_01  C3    C2   C1   C       0.00   0.0  0
 595  CONST_02  C3    C4   C5   C       0.00   0.0  0
 595  CONST_03  C4    C5   C    C1      0.00   0.0  0
 595  CONST_04  C4    C3   C2   C1      0.00   0.0  0
 595  CONST_05  C5    C    C1   C2      0.00   0.0  0
 595  CONST_06  C5    C4   C3   C2      0.00   0.0  0
 595  CONST_07  C38   C39  C40  C29     0.00   0.0  0
 595  CONST_08  C38   C37  C36  C29     0.00   0.0  0
 595  CONST_09  C33   C34  C35  C30     0.00   0.0  0
 595  CONST_10  C33   C32  C31  C30     0.00   0.0  0
 595  CONST_11  C34   C35  C30  C31     0.00   0.0  0
 595  CONST_12  C34   C33  C32  C31     0.00   0.0  0
 595  CONST_13  C35   C30  C31  C32     0.00   0.0  0
 595  CONST_14  C35   C34  C33  C32     0.00   0.0  0
 595  CONST_15  C39   C40  C29  C36     0.00   0.0  0
 595  CONST_16  C39   C38  C37  C36     0.00   0.0  0
 595  CONST_17  C40   C29  C36  C37     0.00   0.0  0
 595  CONST_18  C40   C39  C38  C37     0.00   0.0  0
 595  CONST_19  C2    C1   C    N     180.00   0.0  0
 595  CONST_20  C4    C5   C    N     180.00   0.0  0
 595  CONST_21  C1    C2   C3   S     180.00   0.0  0
 595  CONST_22  C5    C4   C3   S     180.00   0.0  0
 595  CONST_23  C42   C30  C31  C32   180.00   0.0  0
 595  CONST_24  C42   C30  C35  C34   180.00   0.0  0
 595  CONST_25  C42   C29  C36  C37   180.00   0.0  0
 595  CONST_26  C42   C29  C40  C39   180.00   0.0  0
 595  CONST_27  H2    C2   C1   C     180.00   0.0  0
 595  CONST_28  H4    C4   C5   C     180.00   0.0  0
 595  CONST_29  H5    C5   C    C1    180.00   0.0  0
 595  CONST_30  H1    C1   C2   C3    180.00   0.0  0
 595  CONST_31  H39   C39  C40  C29   180.00   0.0  0
 595  CONST_32  H37   C37  C36  C29   180.00   0.0  0
 595  CONST_33  H34   C34  C35  C30   180.00   0.0  0
 595  CONST_34  H32   C32  C31  C30   180.00   0.0  0
 595  CONST_35  H35   C35  C30  C31   180.00   0.0  0
 595  CONST_36  H33   C33  C32  C31   180.00   0.0  0
 595  CONST_37  H31   C31  C32  C33   180.00   0.0  0
 595  CONST_38  H40   C40  C29  C36   180.00   0.0  0
 595  CONST_39  H38   C38  C37  C36   180.00   0.0  0
 595  CONST_40  H36   C36  C37  C38   180.00   0.0  0
 595  CONST_44  O28   C19  N18  C17     0.00   0.0  0
 595  CONST_45  HN18  N18  C19  C20     0.00   0.0  0
 595  Var_01    C35   C30  C42  C29    69.22  30.0  2
 595  Var_02    C40   C29  C42  C30   -83.96  30.0  2
 595  Var_03    C2    C3   S    O    -147.55  30.0  2
 595  Var_04    C10   N6   S    C3    -57.42  30.0  2
 595  Var_05    C11   C10  N6   S     107.22  30.0  1
 595  Var_06    C12   C11  C10  N6   -165.96  30.0  3
 595  Var_07    C16   C15  C9   C8    164.09  30.0  1
 595  Var_08    C17   C16  C15  C9   -170.27  30.0  2
 595  Var_09    C13   C12  C11  C10   175.00  30.0  1
 595  Var_10    O25   C22  N21  C20     8.01  30.0  1
 595  Var_11    H13   C13  C12  C11    63.03  30.0  3
 595  Var_12    H14   C14  C12  C11  -178.14  30.0  3
 595  Var_13    H24   C24  O23  C22  -179.37  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
 595  chir_01  C8   N6   C9   C26  negativ
 595  chir_02  C17  N18  C16  C41  positiv
 595  chir_03  C20  N21  C19  C42  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
 595  plan-1  C     0.020
 595  plan-1  N     0.020
 595  plan-1  S     0.020
 595  plan-1  C1    0.020
 595  plan-1  C2    0.020
 595  plan-1  C3    0.020
 595  plan-1  C4    0.020
 595  plan-1  C5    0.020
 595  plan-1  H1    0.020
 595  plan-1  H2    0.020
 595  plan-1  H4    0.020
 595  plan-1  H5    0.020
 595  plan-2  C30   0.020
 595  plan-2  C31   0.020
 595  plan-2  C32   0.020
 595  plan-2  C33   0.020
 595  plan-2  C34   0.020
 595  plan-2  C35   0.020
 595  plan-2  C42   0.020
 595  plan-2  H31   0.020
 595  plan-2  H32   0.020
 595  plan-2  H33   0.020
 595  plan-2  H34   0.020
 595  plan-2  H35   0.020
 595  plan-3  C29   0.020
 595  plan-3  C36   0.020
 595  plan-3  C37   0.020
 595  plan-3  C38   0.020
 595  plan-3  C39   0.020
 595  plan-3  C40   0.020
 595  plan-3  C42   0.020
 595  plan-3  H36   0.020
 595  plan-3  H37   0.020
 595  plan-3  H38   0.020
 595  plan-3  H39   0.020
 595  plan-3  H40   0.020
 595  plan-4  C17   0.020
 595  plan-4  N18   0.020
 595  plan-4  C19   0.020
 595  plan-4  C20   0.020
 595  plan-4  O28   0.020
 595  plan-4  HN18  0.020
 595  plan-5  C     0.020
 595  plan-5  N     0.020
 595  plan-5  HN    0.020
 595  plan-5  HNA   0.020
 595  plan-6  N21   0.020
 595  plan-6  C22   0.020
 595  plan-6  O23   0.020
 595  plan-6  O25   0.020
 595  plan-7  C8    0.020
 595  plan-7  C26   0.020
 595  plan-7  O27   0.020
 595  plan-7  H26   0.020

