# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 21:36:14 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: 4-amino-N-[(1S,3S,4S)-4-{[(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-1-(2-methylpropyl)-5-phenylpentyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(=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
 R37  R37  4-amino-N-[(1S,3S,4S)-4-{[(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-1-(2-methylpropyl)-5-phenylpentyl]benzamide  ligand  80  39  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R37
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
 R37  C     C  CR6   0   0.028   6.2127   1.2385  -0.4254
 R37  C8    C  CR6   0   0.270   5.1764   1.3785  -1.3501
 R37  C9    C  CR6   0   0.023   5.1743   2.3794  -2.3224
 R37  C10   C  CR16  0  -0.322   6.2430   3.2714  -2.3442
 R37  C13   C  CR16  0  -0.240   7.2773   3.1654  -1.4266
 R37  C14   C  CR16  0  -0.322   7.2632   2.1511  -0.4808
 R37  C3    C  CH3   0  -0.716   4.0725   2.4607  -3.3385
 R37  C2    C  CH3   0  -0.720   6.2093   0.1179   0.5740
 R37  C16   C  CR6   0  -0.075  -5.9121   0.2508   0.6234
 R37  C26   C  CR16  0  -0.266  -7.3048   0.1996   0.5599
 R37  C27   C  CR16  0  -0.318  -8.0912   0.9395   1.4197
 R37  C28   C  CR6   0   0.319  -7.5082   1.7505   2.4058
 R37  C29   C  CR16  0  -0.317  -6.1086   1.7823   2.4879
 R37  N1    N  NH2   0  -0.855  -8.2816   2.4453   3.2950
 R37  C30   C  CR16  0  -0.290  -5.3324   1.0495   1.6109
 R37  O1    O  O2    0  -0.479   4.1453   0.4756  -1.3290
 R37  C34   C  CH2   0  -0.276   3.0814   0.8445  -0.4878
 R37  C25   C  C     0   0.513   2.0994  -0.3120  -0.4154
 R37  O26   O  O     0  -0.471   2.2100  -1.3056  -1.1068
 R37  N16   N  NH1   0  -0.647   1.1066  -0.1014   0.4708
 R37  C15   C  CH1   0   0.056  -1.2807  -0.7055   0.5674
 R37  O14   O  OH1   0  -0.660  -1.6674   0.4320   1.3160
 R37  C12   C  CH2   0  -0.492  -1.4965  -0.5165  -0.9361
 R37  C4    C  CH1   0  -0.074  -2.9147  -0.8244  -1.4160
 R37  C5    C  CH2   0  -0.396  -3.1050  -0.4932  -2.8995
 R37  C6    C  CH1   0  -0.254  -2.1720  -1.2163  -3.8732
 R37  C11   C  CH3   0  -0.659  -2.2764  -2.7341  -3.7556
 R37  C7    C  CH3   0  -0.646  -2.4766  -0.7691  -5.2999
 R37  N3    N  NH1   0  -0.642  -3.8840  -0.1103  -0.6066
 R37  C1    C  C     0   0.518  -5.1129  -0.5745  -0.3204
 R37  O2    O  O     0  -0.507  -5.5590  -1.6136  -0.7987
 R37  C17   C  CH1   0  -0.102   0.1611  -1.1170   0.8857
 R37  C18   C  CH2   0  -0.529   0.3560  -1.4455   2.3718
 R37  C19   C  CR6   0   0.156   1.7668  -1.8701   2.6642
 R37  C20   C  CR16  0  -0.328   2.6874  -0.9763   3.2050
 R37  C21   C  CR16  0  -0.234   4.0058  -1.3544   3.4253
 R37  C22   C  CR16  0  -0.270   4.4242  -2.6384   3.1048
 R37  C23   C  CR16  0  -0.240   3.5138  -3.5410   2.5689
 R37  C24   C  CR16  0  -0.300   2.1981  -3.1576   2.3514
 R37  H101  H  HCR6  0   0.249   6.2630   4.0562  -3.0906
 R37  H131  H  HCR6  0   0.252   8.1018   3.8657  -1.4565
 R37  H141  H  HCR6  0   0.249   8.0793   2.0611   0.2259
 R37  H31   H  HCH3  0   0.248   4.0202   1.5533  -3.9417
 R37  H32   H  HCH3  0   0.242   3.0914   2.5960  -2.8811
 R37  H33   H  HCH3  0   0.247   4.2326   3.2990  -4.0146
 R37  H21   H  HCH3  0   0.246   6.1608  -0.8561   0.0857
 R37  H22   H  HCH3  0   0.246   7.1143   0.1416   1.1791
 R37  H23   H  HCH3  0   0.246   5.3607   0.1671   1.2577
 R37  H261  H  HCR6  0   0.252  -7.7850  -0.4201  -0.1868
 R37  H271  H  HCR6  0   0.259  -9.1704   0.8938   1.3340
 R37  H291  H  HCR6  0   0.260  -5.6304   2.3792   3.2552
 R37  H11   H  HNH2  0   0.385  -9.2363   2.6217   3.0289
 R37  H12   H  HNH2  0   0.385  -7.8528   3.2294   3.7586
 R37  H301  H  HCR6  0   0.256  -4.2555   1.0818   1.7311
 R37  H341  H  HCH2  0   0.263   2.5598   1.7357  -0.8607
 R37  H342  H  HCH2  0   0.250   3.4297   1.0863   0.5234
 R37  H161  H  HNH1  0   0.397   1.1733   0.7231   1.0494
 R37  H151  H  HCH1  0   0.244  -1.9226  -1.5206   0.9196
 R37  H14O  H  HOH1  0   0.443  -1.2559   1.2118   0.9283
 R37  H121  H  HCH2  0   0.252  -0.8119  -1.1712  -1.4792
 R37  H122  H  HCH2  0   0.236  -1.2141   0.5030  -1.2264
 R37  H41   H  HCH1  0   0.244  -3.1023  -1.8899  -1.2614
 R37  H51   H  HCH2  0   0.219  -2.9868   0.5887  -3.0271
 R37  H52   H  HCH2  0   0.226  -4.1399  -0.7276  -3.1701
 R37  H61   H  HCH1  0   0.220  -1.1387  -0.9270  -3.6522
 R37  H111  H  HCH3  0   0.216  -3.3017  -3.0697  -3.9320
 R37  H112  H  HCH3  0   0.229  -1.6371  -3.2247  -4.4918
 R37  H113  H  HCH3  0   0.226  -1.9737  -3.0998  -2.7730
 R37  H71   H  HCH3  0   0.213  -3.4978  -1.0358  -5.5832
 R37  H72   H  HCH3  0   0.224  -2.3747   0.3122  -5.4088
 R37  H73   H  HCH3  0   0.225  -1.8004  -1.2396  -6.0156
 R37  HN31  H  HNH1  0   0.394  -3.6305   0.8090  -0.2848
 R37  H171  H  HCH1  0   0.267   0.3797  -2.0144   0.3045
 R37  H181  H  HCH2  0   0.253   0.0888  -0.5763   2.9773
 R37  H182  H  HCH2  0   0.257  -0.3449  -2.2411   2.6381
 R37  H201  H  HCR6  0   0.245   2.3702   0.0277   3.4640
 R37  H211  H  HCR6  0   0.253   4.7053  -0.6451   3.8492
 R37  H221  H  HCR6  0   0.251   5.4508  -2.9351   3.2763
 R37  H231  H  HCR6  0   0.251   3.8283  -4.5468   2.3206
 R37  H241  H  HCR6  0   0.244   1.4948  -3.8694   1.9330

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
 R37  C    C8    aromatic  1.396  0.020  1.396
 R37  C    C14   aromatic  1.393  0.020  1.393
 R37  C    C2    single    1.502  0.020  1.502
 R37  C8   C9    aromatic  1.395  0.020  1.395
 R37  C8   O1    single    1.371  0.020  1.371
 R37  C9   C10   aromatic  1.392  0.020  1.392
 R37  C9   C3    single    1.501  0.020  1.501
 R37  C10  C13   aromatic  1.387  0.020  1.387
 R37  C10  H101  single    0.930  0.020  1.080
 R37  C13  C14   aromatic  1.387  0.020  1.387
 R37  C13  H131  single    0.930  0.020  1.080
 R37  C14  H141  single    0.930  0.020  1.080
 R37  C3   H31   single    0.970  0.020  1.090
 R37  C3   H32   single    0.970  0.020  1.090
 R37  C3   H33   single    0.970  0.020  1.090
 R37  C2   H21   single    0.970  0.020  1.090
 R37  C2   H22   single    0.970  0.020  1.090
 R37  C2   H23   single    0.970  0.020  1.090
 R37  C16  C26   aromatic  1.395  0.020  1.395
 R37  C16  C30   aromatic  1.396  0.020  1.396
 R37  C16  C1    single    1.487  0.020  1.487
 R37  C26  C27   aromatic  1.380  0.020  1.380
 R37  C26  H261  single    0.930  0.020  1.080
 R37  C27  C28   aromatic  1.403  0.020  1.403
 R37  C27  H271  single    0.930  0.020  1.080
 R37  C28  C29   aromatic  1.402  0.020  1.402
 R37  C28  N1    single    1.368  0.020  1.368
 R37  C29  C30   aromatic  1.382  0.020  1.382
 R37  C29  H291  single    0.930  0.020  1.080
 R37  N1   H11   single    0.890  0.020  1.040
 R37  N1   H12   single    0.890  0.020  1.040
 R37  C30  H301  single    0.930  0.020  1.080
 R37  O1   C34   single    1.406  0.020  1.406
 R37  C34  C25   single    1.519  0.020  1.519
 R37  C34  H341  single    0.970  0.020  1.090
 R37  C34  H342  single    0.970  0.020  1.090
 R37  C25  O26   double    1.216  0.020  1.216
 R37  C25  N16   single    1.347  0.020  1.347
 R37  N16  C17   single    1.448  0.020  1.448
 R37  N16  H161  single    0.860  0.020  1.020
 R37  C15  O14   single    1.416  0.020  1.416
 R37  C15  C12   single    1.531  0.020  1.531
 R37  C15  C17   single    1.533  0.020  1.533
 R37  C15  H151  single    0.970  0.020  1.090
 R37  O14  H14O  single    0.850  0.020  0.980
 R37  C12  C4    single    1.529  0.020  1.529
 R37  C12  H121  single    0.970  0.020  1.090
 R37  C12  H122  single    0.970  0.020  1.090
 R37  C4   C5    single    1.532  0.020  1.532
 R37  C4   N3    single    1.451  0.020  1.451
 R37  C4   H41   single    0.970  0.020  1.090
 R37  C5   C6    single    1.530  0.020  1.530
 R37  C5   H51   single    0.970  0.020  1.090
 R37  C5   H52   single    0.970  0.020  1.090
 R37  C6   C11   single    1.526  0.020  1.526
 R37  C6   C7    single    1.526  0.020  1.526
 R37  C6   H61   single    0.970  0.020  1.090
 R37  C11  H111  single    0.970  0.020  1.090
 R37  C11  H112  single    0.970  0.020  1.090
 R37  C11  H113  single    0.970  0.020  1.090
 R37  C7   H71   single    0.970  0.020  1.090
 R37  C7   H72   single    0.970  0.020  1.090
 R37  C7   H73   single    0.970  0.020  1.090
 R37  N3   C1    single    1.345  0.020  1.345
 R37  N3   HN31  single    0.860  0.020  1.020
 R37  C1   O2    double    1.228  0.020  1.228
 R37  C17  C18   single    1.534  0.020  1.534
 R37  C17  H171  single    0.970  0.020  1.090
 R37  C18  C19   single    1.502  0.020  1.502
 R37  C18  H181  single    0.970  0.020  1.090
 R37  C18  H182  single    0.970  0.020  1.090
 R37  C19  C20   aromatic  1.393  0.020  1.393
 R37  C19  C24   aromatic  1.393  0.020  1.393
 R37  C20  C21   aromatic  1.389  0.020  1.389
 R37  C20  H201  single    0.930  0.020  1.080
 R37  C21  C22   aromatic  1.388  0.020  1.388
 R37  C21  H211  single    0.930  0.020  1.080
 R37  C22  C23   aromatic  1.389  0.020  1.389
 R37  C22  H221  single    0.930  0.020  1.080
 R37  C23  C24   aromatic  1.388  0.020  1.388
 R37  C23  H231  single    0.930  0.020  1.080
 R37  C24  H241  single    0.930  0.020  1.080

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
 R37  C2    C    C14   121.14  3.000
 R37  C2    C    C8    120.94  3.000
 R37  C14   C    C8    117.90  3.000
 R37  O1    C8   C9    118.82  3.000
 R37  O1    C8   C     118.83  3.000
 R37  C9    C8   C     122.32  3.000
 R37  C3    C9   C10   121.21  3.000
 R37  C3    C9   C8    120.77  3.000
 R37  C10   C9   C8    118.00  3.000
 R37  H101  C10  C13   119.84  3.000
 R37  H101  C10  C9    119.29  3.000
 R37  C13   C10  C9    120.87  3.000
 R37  H131  C13  C14   119.99  3.000
 R37  H131  C13  C10   120.03  3.000
 R37  C14   C13  C10   119.97  3.000
 R37  H141  C14  C13   119.86  3.000
 R37  H141  C14  C     119.20  3.000
 R37  C13   C14  C     120.93  3.000
 R37  H33   C3   H32   107.29  3.000
 R37  H33   C3   H31   107.70  3.000
 R37  H32   C3   H31   106.97  3.000
 R37  H33   C3   C9    110.74  3.000
 R37  H32   C3   C9    112.52  3.000
 R37  H31   C3   C9    111.37  3.000
 R37  H23   C2   H22   107.29  3.000
 R37  H23   C2   H21   106.63  3.000
 R37  H22   C2   H21   107.77  3.000
 R37  H23   C2   C     112.66  3.000
 R37  H22   C2   C     110.60  3.000
 R37  H21   C2   C     111.62  3.000
 R37  C1    C16  C30   122.91  3.000
 R37  C1    C16  C26   119.16  3.000
 R37  C30   C16  C26   117.89  3.000
 R37  H261  C26  C27   118.93  3.000
 R37  H261  C26  C16   119.68  3.000
 R37  C27   C26  C16   121.38  3.000
 R37  H271  C27  C28   119.58  3.000
 R37  H271  C27  C26   119.70  3.000
 R37  C28   C27  C26   120.72  3.000
 R37  N1    C28  C29   120.97  3.000
 R37  N1    C28  C27   121.02  3.000
 R37  C29   C28  C27   117.95  3.000
 R37  H291  C29  C30   119.59  3.000
 R37  H291  C29  C28   119.64  3.000
 R37  C30   C29  C28   120.77  3.000
 R37  H12   N1   H11   112.90  3.000
 R37  H12   N1   C28   117.00  3.000
 R37  H11   N1   C28   116.96  3.000
 R37  H301  C30  C29   118.16  3.000
 R37  H301  C30  C16   120.53  3.000
 R37  C29   C30  C16   121.28  3.000
 R37  C34   O1   C8    113.94  3.000
 R37  H342  C34  H341  106.57  3.000
 R37  H342  C34  C25   109.22  3.000
 R37  H341  C34  C25   109.09  3.000
 R37  H342  C34  O1    111.68  3.000
 R37  H341  C34  O1    111.68  3.000
 R37  C25   C34  O1    108.55  3.000
 R37  N16   C25  O26   124.68  3.000
 R37  N16   C25  C34   112.88  3.000
 R37  O26   C25  C34   122.44  3.000
 R37  H161  N16  C17   116.85  3.000
 R37  H161  N16  C25   117.13  3.000
 R37  C17   N16  C25   124.05  3.000
 R37  H151  C15  C17   106.54  3.000
 R37  H151  C15  C12   108.96  3.000
 R37  C17   C15  C12   111.70  3.000
 R37  H151  C15  O14   105.53  3.000
 R37  C17   C15  O14   111.28  3.000
 R37  C12   C15  O14   112.44  3.000
 R37  H14O  O14  C15   108.72  3.000
 R37  H122  C12  H121  105.32  3.000
 R37  H122  C12  C4    110.06  3.000
 R37  H121  C12  C4    107.75  3.000
 R37  H122  C12  C15   109.78  3.000
 R37  H121  C12  C15   109.04  3.000
 R37  C4    C12  C15   114.48  3.000
 R37  H41   C4   N3    106.64  3.000
 R37  H41   C4   C5    109.06  3.000
 R37  N3    C4   C5    110.54  3.000
 R37  H41   C4   C12   108.14  3.000
 R37  N3    C4   C12   110.22  3.000
 R37  C5    C4   C12   112.07  3.000
 R37  H52   C5   H51   106.53  3.000
 R37  H52   C5   C6    108.53  3.000
 R37  H51   C5   C6    109.07  3.000
 R37  H52   C5   C4    108.08  3.000
 R37  H51   C5   C4    108.23  3.000
 R37  C6    C5   C4    116.00  3.000
 R37  H61   C6   C7    107.43  3.000
 R37  H61   C6   C11   108.16  3.000
 R37  C7    C6   C11   110.48  3.000
 R37  H61   C6   C5    108.78  3.000
 R37  C7    C6   C5    109.56  3.000
 R37  C11   C6   C5    112.29  3.000
 R37  H113  C11  H112  107.11  3.000
 R37  H113  C11  H111  107.62  3.000
 R37  H112  C11  H111  107.61  3.000
 R37  H113  C11  C6    112.56  3.000
 R37  H112  C11  C6    110.80  3.000
 R37  H111  C11  C6    110.92  3.000
 R37  H73   C7   H72   107.69  3.000
 R37  H73   C7   H71   107.68  3.000
 R37  H72   C7   H71   107.65  3.000
 R37  H73   C7   C6    111.30  3.000
 R37  H72   C7   C6    111.41  3.000
 R37  H71   C7   C6    110.94  3.000
 R37  HN31  N3   C1    118.52  3.000
 R37  HN31  N3   C4    117.37  3.000
 R37  C1    N3   C4    124.02  3.000
 R37  O2    C1   N3    122.78  3.000
 R37  O2    C1   C16   121.45  3.000
 R37  N3    C1   C16   115.77  3.000
 R37  H171  C17  C18   108.32  3.000
 R37  H171  C17  C15   107.37  3.000
 R37  C18   C17  C15   112.22  3.000
 R37  H171  C17  N16   107.05  3.000
 R37  C18   C17  N16   110.17  3.000
 R37  C15   C17  N16   111.49  3.000
 R37  H182  C18  H181  106.69  3.000
 R37  H182  C18  C19   110.43  3.000
 R37  H181  C18  C19   110.29  3.000
 R37  H182  C18  C17   108.08  3.000
 R37  H181  C18  C17   109.59  3.000
 R37  C19   C18  C17   111.62  3.000
 R37  C24   C19  C20   118.40  3.000
 R37  C24   C19  C18   120.55  3.000
 R37  C20   C19  C18   121.01  3.000
 R37  H201  C20  C21   119.46  3.000
 R37  H201  C20  C19   119.59  3.000
 R37  C21   C20  C19   120.95  3.000
 R37  H211  C21  C22   120.11  3.000
 R37  H211  C21  C20   119.80  3.000
 R37  C22   C21  C20   120.09  3.000
 R37  H221  C22  C23   120.30  3.000
 R37  H221  C22  C21   120.19  3.000
 R37  C23   C22  C21   119.51  3.000
 R37  H231  C23  C24   119.74  3.000
 R37  H231  C23  C22   120.11  3.000
 R37  C24   C23  C22   120.15  3.000
 R37  H241  C24  C23   119.60  3.000
 R37  H241  C24  C19   119.49  3.000
 R37  C23   C24  C19   120.91  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
 R37  CONST_01  C10   C9   C8   C       0.00   0.0  0
 R37  CONST_02  C10   C13  C14  C       0.00   0.0  0
 R37  CONST_03  C13   C14  C    C8      0.00   0.0  0
 R37  CONST_04  C13   C10  C9   C8      0.00   0.0  0
 R37  CONST_05  C14   C    C8   C9      0.00   0.0  0
 R37  CONST_06  C14   C13  C10  C9      0.00   0.0  0
 R37  CONST_07  C28   C27  C26  C16     0.00   0.0  0
 R37  CONST_08  C28   C29  C30  C16     0.00   0.0  0
 R37  CONST_09  C29   C30  C16  C26     0.00   0.0  0
 R37  CONST_10  C29   C28  C27  C26     0.00   0.0  0
 R37  CONST_11  C30   C16  C26  C27     0.00   0.0  0
 R37  CONST_12  C30   C29  C28  C27     0.00   0.0  0
 R37  CONST_13  C22   C21  C20  C19     0.00   0.0  0
 R37  CONST_14  C22   C23  C24  C19     0.00   0.0  0
 R37  CONST_15  C23   C24  C19  C20     0.00   0.0  0
 R37  CONST_16  C23   C22  C21  C20     0.00   0.0  0
 R37  CONST_17  C24   C19  C20  C21     0.00   0.0  0
 R37  CONST_18  C24   C23  C22  C21     0.00   0.0  0
 R37  CONST_19  C3    C9   C8   C     180.00   0.0  0
 R37  CONST_20  C2    C    C8   C9    180.00   0.0  0
 R37  CONST_21  O1    C8   C9   C10   180.00   0.0  0
 R37  CONST_22  C3    C9   C10  C13   180.00   0.0  0
 R37  CONST_23  C2    C    C14  C13   180.00   0.0  0
 R37  CONST_24  O1    C8   C    C14   180.00   0.0  0
 R37  CONST_25  N1    C28  C27  C26   180.00   0.0  0
 R37  CONST_26  C1    C16  C26  C27   180.00   0.0  0
 R37  CONST_27  C1    C16  C30  C29   180.00   0.0  0
 R37  CONST_28  C30   C29  C28  N1    180.00   0.0  0
 R37  CONST_29  C21   C20  C19  C18   180.00   0.0  0
 R37  CONST_30  C23   C24  C19  C18   180.00   0.0  0
 R37  CONST_31  H131  C13  C14  C     180.00   0.0  0
 R37  CONST_32  H141  C14  C    C8    180.00   0.0  0
 R37  CONST_33  H101  C10  C9   C8    180.00   0.0  0
 R37  CONST_34  H271  C27  C26  C16   180.00   0.0  0
 R37  CONST_35  H291  C29  C30  C16   180.00   0.0  0
 R37  CONST_36  H301  C30  C16  C26   180.00   0.0  0
 R37  CONST_37  H261  C26  C27  C28   180.00   0.0  0
 R37  CONST_38  H211  C21  C20  C19   180.00   0.0  0
 R37  CONST_39  H231  C23  C24  C19   180.00   0.0  0
 R37  CONST_40  H241  C24  C19  C20   180.00   0.0  0
 R37  CONST_41  H221  C22  C21  C20   180.00   0.0  0
 R37  CONST_42  H201  C20  C21  C22   180.00   0.0  0
 R37  CONST_45  C4    N3   C1   C16   180.00   0.0  0
 R37  CONST_46  HN31  N3   C1   C16     0.00   0.0  0
 R37  CONST_47  C17   N16  C25  C34   180.00   0.0  0
 R37  CONST_48  C17   N16  C25  O26     0.00   0.0  0
 R37  CONST_49  O2    C1   N3   C4      0.00   0.0  0
 R37  CONST_50  H161  N16  C25  C34     0.00   0.0  0
 R37  Var_01    N3    C1   C16  C26   153.47  30.0  2
 R37  Var_02    C20   C19  C18  C17    99.60  30.0  2
 R37  Var_03    H21   C2   C    C8     57.40  30.0  2
 R37  Var_04    H31   C3   C9   C8    -60.19  30.0  2
 R37  Var_05    C25   C34  O1   C8   -172.73  30.0  3
 R37  Var_06    O26   C25  C34  O1     -6.82  30.0  3
 R37  Var_07    C11   C6   C5   C4     57.45  30.0  3
 R37  Var_08    H111  C11  C6   C5     57.88  30.0  3
 R37  Var_09    H71   C7   C6   C5    -62.30  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
 R37  chir_01  C15  O14  C12  C17  negativ
 R37  chir_02  C4   N3   C5   C12  negativ
 R37  chir_03  C17  N16  C18  C15  negativ

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
 R37  plan-1  C     0.020
 R37  plan-1  C8    0.020
 R37  plan-1  C9    0.020
 R37  plan-1  C10   0.020
 R37  plan-1  C13   0.020
 R37  plan-1  C14   0.020
 R37  plan-1  C3    0.020
 R37  plan-1  C2    0.020
 R37  plan-1  O1    0.020
 R37  plan-1  H101  0.020
 R37  plan-1  H131  0.020
 R37  plan-1  H141  0.020
 R37  plan-2  C16   0.020
 R37  plan-2  C26   0.020
 R37  plan-2  C27   0.020
 R37  plan-2  C28   0.020
 R37  plan-2  C29   0.020
 R37  plan-2  N1    0.020
 R37  plan-2  C30   0.020
 R37  plan-2  C1    0.020
 R37  plan-2  H261  0.020
 R37  plan-2  H271  0.020
 R37  plan-2  H291  0.020
 R37  plan-2  H301  0.020
 R37  plan-3  C18   0.020
 R37  plan-3  C19   0.020
 R37  plan-3  C20   0.020
 R37  plan-3  C21   0.020
 R37  plan-3  C22   0.020
 R37  plan-3  C23   0.020
 R37  plan-3  C24   0.020
 R37  plan-3  H201  0.020
 R37  plan-3  H211  0.020
 R37  plan-3  H221  0.020
 R37  plan-3  H231  0.020
 R37  plan-3  H241  0.020
 R37  plan-4  C34   0.020
 R37  plan-4  C25   0.020
 R37  plan-4  O26   0.020
 R37  plan-4  N16   0.020
 R37  plan-4  C17   0.020
 R37  plan-4  H161  0.020
 R37  plan-5  C16   0.020
 R37  plan-5  C4    0.020
 R37  plan-5  N3    0.020
 R37  plan-5  C1    0.020
 R37  plan-5  O2    0.020
 R37  plan-5  HN31  0.020
 R37  plan-6  C28   0.020
 R37  plan-6  N1    0.020
 R37  plan-6  H11   0.020
 R37  plan-6  H12   0.020

