# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 12:16:35 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: 3-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)c3cccc(N)c3
#
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
 R36  R36  3-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_R36
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
 R36  C     C  CR6   0   0.032  -6.0431   1.1277   0.1123
 R36  C8    C  CR6   0   0.271  -5.0430   2.1020   0.0679
 R36  C9    C  CR6   0   0.016  -5.2760   3.3855  -0.4264
 R36  C10   C  CR16  0  -0.321  -6.5534   3.6866  -0.8911
 R36  C13   C  CR16  0  -0.242  -7.5620   2.7350  -0.8685
 R36  C14   C  CR16  0  -0.324  -7.3060   1.4683  -0.3657
 R36  C3    C  CH3   0  -0.715  -4.1835   4.4147  -0.4393
 R36  C2    C  CH3   0  -0.722  -5.7731  -0.2372   0.6760
 R36  C16   C  CR6   0  -0.028   5.3546   0.3632  -0.8564
 R36  C26   C  CR16  0  -0.333   5.8414   1.6394  -0.5805
 R36  C27   C  CR16  0  -0.238   6.5886   2.2965  -1.5491
 R36  C28   C  CR16  0  -0.325   6.8398   1.7100  -2.7772
 R36  C29   C  CR6   0   0.328   6.3506   0.4292  -3.0669
 R36  N1    N  NH2   0  -0.862   6.5413  -0.1361  -4.3070
 R36  C30   C  CR16  0  -0.356   5.6192  -0.2385  -2.0797
 R36  O1    O  O2    0  -0.480  -3.7989   1.8058   0.5577
 R36  C34   C  CH2   0  -0.294  -2.9562   1.1036  -0.3211
 R36  C25   C  C     0   0.522  -2.0979   0.1228   0.4617
 R36  O26   O  O     0  -0.469  -2.3603  -0.2119   1.6007
 R36  N16   N  NH1   0  -0.643  -1.0600  -0.3513  -0.2538
 R36  C15   C  CH1   0   0.051   1.1839  -1.2323   0.2564
 R36  O14   O  OH1   0  -0.662   1.7288  -0.7323  -0.9464
 R36  C12   C  CH2   0  -0.449   1.4287  -0.3201   1.4552
 R36  C4    C  CH1   0  -0.106   2.8783  -0.2502   1.9398
 R36  C5    C  CH2   0  -0.404   2.9788   0.5662   3.2288
 R36  C6    C  CH1   0  -0.231   4.3806   0.6758   3.8299
 R36  C11   C  CH3   0  -0.651   4.3426   1.5709   5.0652
 R36  C7    C  CH3   0  -0.664   4.9635  -0.6912   4.1756
 R36  N3    N  NH1   0  -0.632   3.7631   0.3066   0.9361
 R36  C1    C  C     0   0.543   4.5721  -0.4208   0.1506
 R36  O2    O  O     0  -0.501   4.6893  -1.6365   0.2340
 R36  C17   C  CH1   0  -0.089  -0.3109  -1.5415   0.0932
 R36  C18   C  CH2   0  -0.531  -0.5631  -2.6401  -0.9492
 R36  C19   C  CR6   0   0.152  -2.0282  -2.9428  -1.0854
 R36  C20   C  CR16  0  -0.327  -2.7847  -2.3764  -2.1081
 R36  C21   C  CR16  0  -0.241  -4.1508  -2.6117  -2.2004
 R36  C22   C  CR16  0  -0.269  -4.7813  -3.4231  -1.2669
 R36  C23   C  CR16  0  -0.236  -4.0369  -3.9958  -0.2432
 R36  C24   C  CR16  0  -0.300  -2.6732  -3.7548  -0.1548
 R36  H101  H  HCR6  0   0.248  -6.7555   4.6782  -1.2780
 R36  H131  H  HCR6  0   0.251  -8.5497   2.9843  -1.2339
 R36  H141  H  HCR6  0   0.248  -8.0975   0.7291  -0.3388
 R36  H31   H  HCH3  0   0.247  -3.8340   4.6442   0.5683
 R36  H32   H  HCH3  0   0.243  -3.3144   4.0862  -1.0114
 R36  H33   H  HCH3  0   0.245  -4.5364   5.3429  -0.8864
 R36  H21   H  HCH3  0   0.247  -5.2915  -0.1826   1.6515
 R36  H22   H  HCH3  0   0.243  -6.7030  -0.7929   0.7869
 R36  H23   H  HCH3  0   0.252  -5.1185  -0.8315   0.0347
 R36  H261  H  HCR6  0   0.251   5.6790   2.1071   0.3820
 R36  H271  H  HCR6  0   0.257   6.9888   3.2804  -1.3409
 R36  H281  H  HCR6  0   0.260   7.4227   2.2416  -3.5200
 R36  H11   H  HNH2  0   0.380   7.3200   0.2176  -4.8388
 R36  H12   H  HNH2  0   0.381   6.4796  -1.1405  -4.3505
 R36  H301  H  HCR6  0   0.256   5.2415  -1.2343  -2.2782
 R36  H341  H  HCH2  0   0.266  -2.3242   1.7934  -0.8930
 R36  H342  H  HCH2  0   0.255  -3.5286   0.5212  -1.0547
 R36  H161  H  HNH1  0   0.394  -0.9559  -0.0134  -1.1997
 R36  H151  H  HCH1  0   0.231   1.6853  -2.1894   0.4393
 R36  H14O  H  HOH1  0   0.441   1.5584   0.2140  -0.9936
 R36  H121  H  HCH2  0   0.240   0.8240  -0.6871   2.2889
 R36  H122  H  HCH2  0   0.232   1.0597   0.6900   1.2384
 R36  H41   H  HCH1  0   0.252   3.2187  -1.2684   2.1329
 R36  H51   H  HCH2  0   0.224   2.3106   0.1153   3.9705
 R36  H52   H  HCH2  0   0.223   2.5866   1.5730   3.0404
 R36  H61   H  HCH1  0   0.217   5.0367   1.1511   3.0928
 R36  H111  H  HCH3  0   0.225   5.3398   1.7056   5.4875
 R36  H112  H  HCH3  0   0.223   3.9459   2.5603   4.8301
 R36  H113  H  HCH3  0   0.212   3.7109   1.1371   5.8445
 R36  H71   H  HCH3  0   0.228   5.1231  -1.3098   3.2918
 R36  H72   H  HCH3  0   0.227   5.9292  -0.5893   4.6740
 R36  H73   H  HCH3  0   0.213   4.2982  -1.2375   4.8495
 R36  HN31  H  HNH1  0   0.394   3.6398   1.2834   0.7182
 R36  H171  H  HCH1  0   0.263  -0.6843  -1.8911   1.0575
 R36  H181  H  HCH2  0   0.253  -0.1495  -2.3321  -1.9128
 R36  H182  H  HCH2  0   0.257  -0.0178  -3.5354  -0.6397
 R36  H201  H  HCR6  0   0.248  -2.2983  -1.7489  -2.8464
 R36  H211  H  HCR6  0   0.253  -4.7213  -2.1617  -3.0031
 R36  H221  H  HCR6  0   0.251  -5.8452  -3.6094  -1.3366
 R36  H231  H  HCR6  0   0.252  -4.5206  -4.6315   0.4876
 R36  H241  H  HCR6  0   0.244  -2.0997  -4.2036   0.6483

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
 R36  C    C8    aromatic  1.397  0.020  1.397
 R36  C    C14   aromatic  1.393  0.020  1.393
 R36  C    C2    single    1.501  0.020  1.501
 R36  C8   C9    aromatic  1.395  0.020  1.395
 R36  C8   O1    single    1.369  0.020  1.369
 R36  C9   C10   aromatic  1.392  0.020  1.392
 R36  C9   C3    single    1.501  0.020  1.501
 R36  C10  C13   aromatic  1.387  0.020  1.387
 R36  C10  H101  single    0.930  0.020  1.080
 R36  C13  C14   aromatic  1.387  0.020  1.387
 R36  C13  H131  single    0.930  0.020  1.080
 R36  C14  H141  single    0.930  0.020  1.080
 R36  C3   H31   single    0.970  0.020  1.090
 R36  C3   H32   single    0.970  0.020  1.090
 R36  C3   H33   single    0.970  0.020  1.090
 R36  C2   H21   single    0.970  0.020  1.090
 R36  C2   H22   single    0.970  0.020  1.090
 R36  C2   H23   single    0.970  0.020  1.090
 R36  C16  C26   aromatic  1.393  0.020  1.393
 R36  C16  C30   aromatic  1.389  0.020  1.389
 R36  C16  C1    single    1.497  0.020  1.497
 R36  C26  C27   aromatic  1.389  0.020  1.389
 R36  C26  H261  single    0.930  0.020  1.080
 R36  C27  C28   aromatic  1.384  0.020  1.384
 R36  C27  H271  single    0.930  0.020  1.080
 R36  C28  C29   aromatic  1.401  0.020  1.401
 R36  C28  H281  single    0.930  0.020  1.080
 R36  C29  N1    single    1.376  0.020  1.376
 R36  C29  C30   aromatic  1.398  0.020  1.398
 R36  N1   H11   single    0.890  0.020  1.040
 R36  N1   H12   single    0.890  0.020  1.040
 R36  C30  H301  single    0.930  0.020  1.080
 R36  O1   C34   single    1.406  0.020  1.406
 R36  C34  C25   single    1.520  0.020  1.520
 R36  C34  H341  single    0.970  0.020  1.090
 R36  C34  H342  single    0.970  0.020  1.090
 R36  C25  O26   double    1.216  0.020  1.216
 R36  C25  N16   single    1.347  0.020  1.347
 R36  N16  C17   single    1.449  0.020  1.449
 R36  N16  H161  single    0.860  0.020  1.020
 R36  C15  O14   single    1.412  0.020  1.412
 R36  C15  C12   single    1.526  0.020  1.526
 R36  C15  C17   single    1.535  0.020  1.535
 R36  C15  H151  single    0.970  0.020  1.090
 R36  O14  H14O  single    0.850  0.020  0.980
 R36  C12  C4    single    1.530  0.020  1.530
 R36  C12  H121  single    0.970  0.020  1.090
 R36  C12  H122  single    0.970  0.020  1.090
 R36  C4   C5    single    1.529  0.020  1.529
 R36  C4   N3    single    1.449  0.020  1.449
 R36  C4   H41   single    0.970  0.020  1.090
 R36  C5   C6    single    1.529  0.020  1.529
 R36  C5   H51   single    0.970  0.020  1.090
 R36  C5   H52   single    0.970  0.020  1.090
 R36  C6   C11   single    1.526  0.020  1.526
 R36  C6   C7    single    1.526  0.020  1.526
 R36  C6   H61   single    0.970  0.020  1.090
 R36  C11  H111  single    0.970  0.020  1.090
 R36  C11  H112  single    0.970  0.020  1.090
 R36  C11  H113  single    0.970  0.020  1.090
 R36  C7   H71   single    0.970  0.020  1.090
 R36  C7   H72   single    0.970  0.020  1.090
 R36  C7   H73   single    0.970  0.020  1.090
 R36  N3   C1    single    1.342  0.020  1.342
 R36  N3   HN31  single    0.860  0.020  1.020
 R36  C1   O2    double    1.224  0.020  1.224
 R36  C17  C18   single    1.535  0.020  1.535
 R36  C17  H171  single    0.970  0.020  1.090
 R36  C18  C19   single    1.502  0.020  1.502
 R36  C18  H181  single    0.970  0.020  1.090
 R36  C18  H182  single    0.970  0.020  1.090
 R36  C19  C20   aromatic  1.392  0.020  1.392
 R36  C19  C24   aromatic  1.393  0.020  1.393
 R36  C20  C21   aromatic  1.389  0.020  1.389
 R36  C20  H201  single    0.930  0.020  1.080
 R36  C21  C22   aromatic  1.388  0.020  1.388
 R36  C21  H211  single    0.930  0.020  1.080
 R36  C22  C23   aromatic  1.389  0.020  1.389
 R36  C22  H221  single    0.930  0.020  1.080
 R36  C23  C24   aromatic  1.388  0.020  1.388
 R36  C23  H231  single    0.930  0.020  1.080
 R36  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
 R36  C2    C    C14   120.95  3.000
 R36  C2    C    C8    121.15  3.000
 R36  C14   C    C8    117.89  3.000
 R36  O1    C8   C9    118.52  3.000
 R36  O1    C8   C     119.22  3.000
 R36  C9    C8   C     122.23  3.000
 R36  C3    C9   C10   121.11  3.000
 R36  C3    C9   C8    120.82  3.000
 R36  C10   C9   C8    118.07  3.000
 R36  H101  C10  C13   119.88  3.000
 R36  H101  C10  C9    119.23  3.000
 R36  C13   C10  C9    120.89  3.000
 R36  H131  C13  C14   120.09  3.000
 R36  H131  C13  C10   120.01  3.000
 R36  C14   C13  C10   119.90  3.000
 R36  H141  C14  C13   119.83  3.000
 R36  H141  C14  C     119.15  3.000
 R36  C13   C14  C     121.02  3.000
 R36  H33   C3   H32   107.42  3.000
 R36  H33   C3   H31   107.68  3.000
 R36  H32   C3   H31   107.00  3.000
 R36  H33   C3   C9    110.62  3.000
 R36  H32   C3   C9    112.20  3.000
 R36  H31   C3   C9    111.69  3.000
 R36  H23   C2   H22   107.09  3.000
 R36  H23   C2   H21   106.74  3.000
 R36  H22   C2   H21   108.18  3.000
 R36  H23   C2   C     112.46  3.000
 R36  H22   C2   C     110.41  3.000
 R36  H21   C2   C     111.73  3.000
 R36  C1    C16  C30   117.73  3.000
 R36  C1    C16  C26   121.94  3.000
 R36  C30   C16  C26   120.30  3.000
 R36  H261  C26  C27   119.77  3.000
 R36  H261  C26  C16   121.29  3.000
 R36  C27   C26  C16   118.90  3.000
 R36  H271  C27  C28   119.26  3.000
 R36  H271  C27  C26   119.66  3.000
 R36  C28   C27  C26   121.07  3.000
 R36  H281  C28  C29   119.64  3.000
 R36  H281  C28  C27   119.87  3.000
 R36  C29   C28  C27   120.49  3.000
 R36  C30   C29  N1    120.83  3.000
 R36  C30   C29  C28   118.24  3.000
 R36  N1    C29  C28   120.89  3.000
 R36  H12   N1   H11   112.01  3.000
 R36  H12   N1   C29   116.11  3.000
 R36  H11   N1   C29   116.02  3.000
 R36  H301  C30  C29   119.47  3.000
 R36  H301  C30  C16   119.55  3.000
 R36  C29   C30  C16   120.98  3.000
 R36  C34   O1   C8    115.41  3.000
 R36  H342  C34  H341  106.61  3.000
 R36  H342  C34  C25   107.23  3.000
 R36  H341  C34  C25   110.42  3.000
 R36  H342  C34  O1    111.73  3.000
 R36  H341  C34  O1    110.94  3.000
 R36  C25   C34  O1    109.81  3.000
 R36  N16   C25  O26   124.55  3.000
 R36  N16   C25  C34   112.87  3.000
 R36  O26   C25  C34   122.55  3.000
 R36  H161  N16  C17   116.48  3.000
 R36  H161  N16  C25   117.35  3.000
 R36  C17   N16  C25   124.09  3.000
 R36  H151  C15  C17   106.70  3.000
 R36  H151  C15  C12   108.51  3.000
 R36  C17   C15  C12   111.11  3.000
 R36  H151  C15  O14   105.96  3.000
 R36  C17   C15  O14   110.89  3.000
 R36  C12   C15  O14   113.30  3.000
 R36  H14O  O14  C15   108.76  3.000
 R36  H122  C12  H121  105.89  3.000
 R36  H122  C12  C4    109.83  3.000
 R36  H121  C12  C4    107.33  3.000
 R36  H122  C12  C15   109.95  3.000
 R36  H121  C12  C15   108.03  3.000
 R36  C4    C12  C15   115.34  3.000
 R36  H41   C4   N3    106.90  3.000
 R36  H41   C4   C5    109.19  3.000
 R36  N3    C4   C5    109.79  3.000
 R36  H41   C4   C12   108.01  3.000
 R36  N3    C4   C12   112.12  3.000
 R36  C5    C4   C12   110.71  3.000
 R36  H52   C5   H51   106.02  3.000
 R36  H52   C5   C6    109.24  3.000
 R36  H51   C5   C6    108.81  3.000
 R36  H52   C5   C4    108.78  3.000
 R36  H51   C5   C4    108.11  3.000
 R36  C6    C5   C4    115.46  3.000
 R36  H61   C6   C7    108.21  3.000
 R36  H61   C6   C11   107.77  3.000
 R36  C7    C6   C11   110.59  3.000
 R36  H61   C6   C5    108.40  3.000
 R36  C7    C6   C5    112.03  3.000
 R36  C11   C6   C5    109.72  3.000
 R36  H113  C11  H112  107.65  3.000
 R36  H113  C11  H111  107.53  3.000
 R36  H112  C11  H111  107.67  3.000
 R36  H113  C11  C6    111.03  3.000
 R36  H112  C11  C6    111.50  3.000
 R36  H111  C11  C6    111.28  3.000
 R36  H73   C7   H72   107.67  3.000
 R36  H73   C7   H71   107.76  3.000
 R36  H72   C7   H71   107.07  3.000
 R36  H73   C7   C6    110.79  3.000
 R36  H72   C7   C6    110.97  3.000
 R36  H71   C7   C6    112.37  3.000
 R36  HN31  N3   C1    118.19  3.000
 R36  HN31  N3   C4    116.55  3.000
 R36  C1    N3   C4    124.42  3.000
 R36  O2    C1   N3    123.79  3.000
 R36  O2    C1   C16   121.06  3.000
 R36  N3    C1   C16   115.15  3.000
 R36  H171  C17  C18   108.33  3.000
 R36  H171  C17  C15   107.68  3.000
 R36  C18   C17  C15   112.10  3.000
 R36  H171  C17  N16   107.33  3.000
 R36  C18   C17  N16   109.90  3.000
 R36  C15   C17  N16   111.32  3.000
 R36  H182  C18  H181  106.96  3.000
 R36  H182  C18  C19   110.31  3.000
 R36  H181  C18  C19   110.24  3.000
 R36  H182  C18  C17   108.18  3.000
 R36  H181  C18  C17   109.56  3.000
 R36  C19   C18  C17   111.47  3.000
 R36  C24   C19  C20   118.43  3.000
 R36  C24   C19  C18   120.56  3.000
 R36  C20   C19  C18   120.96  3.000
 R36  H201  C20  C21   119.60  3.000
 R36  H201  C20  C19   119.46  3.000
 R36  C21   C20  C19   120.94  3.000
 R36  H211  C21  C22   120.14  3.000
 R36  H211  C21  C20   119.80  3.000
 R36  C22   C21  C20   120.06  3.000
 R36  H221  C22  C23   120.21  3.000
 R36  H221  C22  C21   120.25  3.000
 R36  C23   C22  C21   119.55  3.000
 R36  H231  C23  C24   119.87  3.000
 R36  H231  C23  C22   120.01  3.000
 R36  C24   C23  C22   120.12  3.000
 R36  H241  C24  C23   119.68  3.000
 R36  H241  C24  C19   119.41  3.000
 R36  C23   C24  C19   120.90  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
 R36  CONST_01  C10   C9   C8   C       0.00   0.0  0
 R36  CONST_02  C10   C13  C14  C       0.00   0.0  0
 R36  CONST_03  C13   C14  C    C8      0.00   0.0  0
 R36  CONST_04  C13   C10  C9   C8      0.00   0.0  0
 R36  CONST_05  C14   C    C8   C9      0.00   0.0  0
 R36  CONST_06  C14   C13  C10  C9      0.00   0.0  0
 R36  CONST_07  C28   C27  C26  C16     0.00   0.0  0
 R36  CONST_08  C28   C29  C30  C16     0.00   0.0  0
 R36  CONST_09  C29   C30  C16  C26     0.00   0.0  0
 R36  CONST_10  C29   C28  C27  C26     0.00   0.0  0
 R36  CONST_11  C30   C16  C26  C27     0.00   0.0  0
 R36  CONST_12  C30   C29  C28  C27     0.00   0.0  0
 R36  CONST_13  C22   C21  C20  C19     0.00   0.0  0
 R36  CONST_14  C22   C23  C24  C19     0.00   0.0  0
 R36  CONST_15  C23   C24  C19  C20     0.00   0.0  0
 R36  CONST_16  C23   C22  C21  C20     0.00   0.0  0
 R36  CONST_17  C24   C19  C20  C21     0.00   0.0  0
 R36  CONST_18  C24   C23  C22  C21     0.00   0.0  0
 R36  CONST_19  C3    C9   C8   C     180.00   0.0  0
 R36  CONST_20  C2    C    C8   C9    180.00   0.0  0
 R36  CONST_21  O1    C8   C9   C10   180.00   0.0  0
 R36  CONST_22  C3    C9   C10  C13   180.00   0.0  0
 R36  CONST_23  C2    C    C14  C13   180.00   0.0  0
 R36  CONST_24  O1    C8   C    C14   180.00   0.0  0
 R36  CONST_25  N1    C29  C30  C16   180.00   0.0  0
 R36  CONST_26  C1    C16  C26  C27   180.00   0.0  0
 R36  CONST_27  N1    C29  C28  C27   180.00   0.0  0
 R36  CONST_28  C1    C16  C30  C29   180.00   0.0  0
 R36  CONST_29  C21   C20  C19  C18   180.00   0.0  0
 R36  CONST_30  C23   C24  C19  C18   180.00   0.0  0
 R36  CONST_31  H131  C13  C14  C     180.00   0.0  0
 R36  CONST_32  H141  C14  C    C8    180.00   0.0  0
 R36  CONST_33  H101  C10  C9   C8    180.00   0.0  0
 R36  CONST_34  H271  C27  C26  C16   180.00   0.0  0
 R36  CONST_35  H301  C30  C16  C26   180.00   0.0  0
 R36  CONST_36  H281  C28  C27  C26   180.00   0.0  0
 R36  CONST_37  H261  C26  C27  C28   180.00   0.0  0
 R36  CONST_38  H211  C21  C20  C19   180.00   0.0  0
 R36  CONST_39  H231  C23  C24  C19   180.00   0.0  0
 R36  CONST_40  H241  C24  C19  C20   180.00   0.0  0
 R36  CONST_41  H221  C22  C21  C20   180.00   0.0  0
 R36  CONST_42  H201  C20  C21  C22   180.00   0.0  0
 R36  CONST_45  C4    N3   C1   C16   180.00   0.0  0
 R36  CONST_46  HN31  N3   C1   C16     0.00   0.0  0
 R36  CONST_49  O2    C1   N3   C4      0.00   0.0  0
 R36  CONST_50  H161  N16  C25  C34     0.00   0.0  0
 R36  Var_01    N3    C1   C16  C26    35.34  30.0  2
 R36  Var_02    C20   C19  C18  C17    97.82  30.0  2
 R36  Var_03    H21   C2   C    C8     49.66  30.0  2
 R36  Var_04    H31   C3   C9   C8    -61.84  30.0  2
 R36  Var_05    C25   C34  O1   C8   -144.42  30.0  3
 R36  Var_06    O26   C25  C34  O1     16.61  30.0  3
 R36  Var_07    C11   C6   C5   C4    177.17  30.0  3
 R36  Var_08    H111  C11  C6   C5   -177.27  30.0  3
 R36  Var_09    H71   C7   C6   C5     64.59  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
 R36  chir_01  C15  O14  C12  C17  negativ
 R36  chir_02  C4   N3   C5   C12  negativ
 R36  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
 R36  plan-1  C     0.020
 R36  plan-1  C8    0.020
 R36  plan-1  C9    0.020
 R36  plan-1  C10   0.020
 R36  plan-1  C13   0.020
 R36  plan-1  C14   0.020
 R36  plan-1  C3    0.020
 R36  plan-1  C2    0.020
 R36  plan-1  O1    0.020
 R36  plan-1  H101  0.020
 R36  plan-1  H131  0.020
 R36  plan-1  H141  0.020
 R36  plan-2  C16   0.020
 R36  plan-2  C26   0.020
 R36  plan-2  C27   0.020
 R36  plan-2  C28   0.020
 R36  plan-2  C29   0.020
 R36  plan-2  N1    0.020
 R36  plan-2  C30   0.020
 R36  plan-2  C1    0.020
 R36  plan-2  H261  0.020
 R36  plan-2  H271  0.020
 R36  plan-2  H281  0.020
 R36  plan-2  H301  0.020
 R36  plan-3  C18   0.020
 R36  plan-3  C19   0.020
 R36  plan-3  C20   0.020
 R36  plan-3  C21   0.020
 R36  plan-3  C22   0.020
 R36  plan-3  C23   0.020
 R36  plan-3  C24   0.020
 R36  plan-3  H201  0.020
 R36  plan-3  H211  0.020
 R36  plan-3  H221  0.020
 R36  plan-3  H231  0.020
 R36  plan-3  H241  0.020
 R36  plan-4  C34   0.020
 R36  plan-4  C25   0.020
 R36  plan-4  O26   0.020
 R36  plan-4  N16   0.020
 R36  plan-4  C17   0.020
 R36  plan-4  H161  0.020
 R36  plan-5  C16   0.020
 R36  plan-5  C4    0.020
 R36  plan-5  N3    0.020
 R36  plan-5  C1    0.020
 R36  plan-5  O2    0.020
 R36  plan-5  HN31  0.020
 R36  plan-6  C29   0.020
 R36  plan-6  N1    0.020
 R36  plan-6  H11   0.020
 R36  plan-6  H12   0.020

