# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 23:40:30 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: (3R,5R)-7-[1-(4-fluorophenyl)-3-(1-methylethyl)-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c3c4ccccc4N(C(=O)c13)c5ccccc5
#
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
 HR1  HR1  '(3R,5R)-7-[1-(4-fluorophenyl)-3-(1-methylethyl)-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid'  ligand  73  41  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HR1
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
 HR1  N1    N  NR5    0  -0.571  -0.7332  -1.2443   0.8601
 HR1  C4    C  CR16   0  -0.262  -6.9149  -2.2390  -2.1304
 HR1  C5    C  CR5    0  -0.053  -0.4539   0.9718   0.6583
 HR1  C6    C  CH1    0  -0.113  -0.3823  -2.6398   1.1572
 HR1  C7    C  CH2    0  -0.553   1.5893  -0.3814   1.3807
 HR1  C8    C  CH2    0  -0.461   2.4700  -0.7915   0.1975
 HR1  C10   C  CH2    0  -0.487   4.7638  -1.3371  -0.6624
 HR1  C13   C  CH3    0  -0.659  -1.1422  -3.1931   2.3548
 HR1  C15   C  C1     0  -0.401   0.8644   4.3167   1.8115
 HR1  C17   C  CR16   0  -0.249  -6.3775  -1.3439   0.4449
 HR1  C20   C  CR6    0   0.239  -5.4353  -1.1927  -0.5610
 HR1  C21   C  C1     0  -0.262   0.8802   2.7425  -0.4774
 HR1  C22   C  CR16   0  -0.257  -3.9025   3.6016  -0.7075
 HR1  C24   C  C1     0  -0.399   1.5204   3.9733  -0.4905
 HR1  C26   C  CR16   0  -0.251  -5.6966  -1.6367  -1.8482
 HR1  C28   C  CR16   0  -0.269  -5.0970   2.9475  -0.9970
 HR1  O1    O  O      0  -0.484  -3.3893  -2.5930   0.2459
 HR1  C3    C  C      0   0.542  -3.1718  -1.3919   0.1522
 HR1  C2    C  CR5    0   0.124  -1.9339  -0.7158   0.4382
 HR1  C14   C  CH3    0  -0.667  -0.4280  -3.5338  -0.0738
 HR1  C1    C  CR5    0   0.215  -1.7847   0.6605   0.3049
 HR1  C31   C  CR6    0  -0.051  -2.8845   1.4796  -0.1314
 HR1  C25   C  CR16   0  -0.369  -2.8137   2.8699  -0.2817
 HR1  C16   C  CR6    0   0.313  -4.0973   0.8298  -0.4216
 HR1  C19   C  CR16   0  -0.301  -5.1976   1.5775  -0.8572
 HR1  N2    N  NT     0  -0.715  -4.1910  -0.5509  -0.2721
 HR1  C23   C  CR16   0  -0.246  -7.8635  -2.3959  -1.1281
 HR1  C29   C  CR16   0  -0.263  -7.5939  -1.9481   0.1588
 HR1  C27   C  C      0  -0.073   0.2236   2.2824   0.6628
 HR1  C30   C  C      0   0.518   1.4968   4.7396   0.6584
 HR1  C18   C  C1     0  -0.260   0.2297   3.0828   1.8038
 HR1  F1    F  F      0  -0.315   2.1103   5.9342   0.6550
 HR1  C12   C  CR5    0   0.364   0.1576  -0.2200   0.9939
 HR1  C9    C  CH1    0   0.048   3.9485  -0.9178   0.5602
 HR1  O4    O  OH1    0  -0.663   4.1335  -1.7896   1.6602
 HR1  C11   C  CH1    0   0.048   6.2587  -1.0307  -0.6026
 HR1  O3    O  OH1    0  -0.671   6.8744  -1.5086   0.5786
 HR1  C35   C  CH2    0  -0.581   6.9691  -1.5568  -1.8425
 HR1  C36   C  C      0   0.407   8.4628  -1.1955  -1.8939
 HR1  O7    O  OC    -1  -0.622   9.2556  -2.0940  -2.2428
 HR1  O6    O  O      0  -0.619   8.7620  -0.0174  -1.6097
 HR1  H6    H  HCH1   0   0.257   0.6604  -2.5950   1.4622
 HR1  H71   H  HCH2   0   0.264   1.7062  -1.0809   2.2094
 HR1  H72   H  HCH2   0   0.266   1.9341   0.5845   1.7577
 HR1  H81   H  HCH2   0   0.232   2.1233  -1.7383  -0.2342
 HR1  H82   H  HCH2   0   0.242   2.3648  -0.0449  -0.5941
 HR1  H101  H  HCH2   0   0.222   4.6054  -2.4086  -0.8470
 HR1  H102  H  HCH2   0   0.234   4.3643  -0.8294  -1.5455
 HR1  H131  H  HCH3   0   0.246  -2.1940  -3.3555   2.1390
 HR1  H132  H  HCH3   0   0.234  -0.7011  -4.1493   2.6376
 HR1  H133  H  HCH3   0   0.234  -1.0572  -2.5220   3.2102
 HR1  H17   H  HCR6   0   0.267  -6.1609  -0.9884   1.4444
 HR1  H21   H  H      0   0.259   0.8867   2.1329  -1.3722
 HR1  H22   H  HCR6   0   0.256  -3.8248   4.6750  -0.8150
 HR1  H24   H  H      0   0.280   2.0278   4.3278  -1.3780
 HR1  H26   H  HCR6   0   0.267  -4.9527  -1.5088  -2.6243
 HR1  H28   H  HCR6   0   0.261  -5.9594   3.5077  -1.3336
 HR1  H141  H  HCH3   0   0.233   0.1585  -3.1059  -0.8878
 HR1  H142  H  HCH3   0   0.234   0.0104  -4.5003   0.1776
 HR1  H143  H  HCH3   0   0.249  -1.4420  -3.7019  -0.4240
 HR1  H25   H  HCR6   0   0.259  -1.8889   3.3809  -0.0573
 HR1  H19   H  HCR6   0   0.278  -6.1345   1.0925  -1.0905
 HR1  H23   H  HCR6   0   0.262  -8.8120  -2.8668  -1.3507
 HR1  H29   H  HCR6   0   0.264  -8.3300  -2.0687   0.9425
 HR1  H18   H  H      0   0.260  -0.2702   2.7394   2.7005
 HR1  H9    H  HCH1   0   0.224   4.2983   0.0620   0.9050
 HR1  HO4   H  HOH1   0   0.438   3.8228  -2.6641   1.4015
 HR1  H11   H  HCH1   0   0.208   6.3832   0.0557  -0.5721
 HR1  HO3   H  HOH1   0   0.432   6.5983  -2.4197   0.7172
 HR1  H351  H  HCH2   0   0.201   6.8330  -2.6412  -1.9139
 HR1  H352  H  HCH2   0   0.222   6.4843  -1.1300  -2.7288
 HR1  H4    H  HCR6   0   0.264  -7.1227  -2.5858  -3.1340
 HR1  H15   H  H      0   0.280   0.8676   4.9368   2.6984

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
 HR1  N1   C6    single    1.469  0.020  1.469
 HR1  N1   C12   aromatic  1.364  0.020  1.364
 HR1  N1   C2    aromatic  1.378  0.020  1.378
 HR1  C4   C23   aromatic  1.389  0.020  1.389
 HR1  C4   C26   aromatic  1.388  0.020  1.388
 HR1  C4   H4    single    0.930  0.020  1.080
 HR1  C5   C12   aromatic  1.381  0.020  1.381
 HR1  C5   C1    aromatic  1.412  0.020  1.412
 HR1  C5   C27   single    1.475  0.020  1.475
 HR1  C6   C13   single    1.523  0.020  1.523
 HR1  C6   C14   single    1.522  0.020  1.522
 HR1  C6   H6    single    0.970  0.020  1.090
 HR1  C7   C8    single    1.531  0.020  1.531
 HR1  C7   C12   single    1.492  0.020  1.492
 HR1  C7   H71   single    0.970  0.020  1.090
 HR1  C7   H72   single    0.970  0.020  1.090
 HR1  C8   C9    single    1.528  0.020  1.528
 HR1  C8   H81   single    0.970  0.020  1.090
 HR1  C8   H82   single    0.970  0.020  1.090
 HR1  C10  C9    single    1.528  0.020  1.528
 HR1  C10  C11   single    1.527  0.020  1.527
 HR1  C10  H101  single    0.970  0.020  1.090
 HR1  C10  H102  single    0.970  0.020  1.090
 HR1  C13  H131  single    0.970  0.020  1.090
 HR1  C13  H132  single    0.970  0.020  1.090
 HR1  C13  H133  single    0.970  0.020  1.090
 HR1  C15  C18   aromatic  1.388  0.020  1.388
 HR1  C15  C30   aromatic  1.381  0.020  1.381
 HR1  C15  H15   single    0.930  0.020  1.080
 HR1  C17  C29   aromatic  1.388  0.020  1.388
 HR1  C17  C20   aromatic  1.386  0.020  1.386
 HR1  C17  H17   single    0.930  0.020  1.080
 HR1  C20  C26   aromatic  1.386  0.020  1.386
 HR1  C20  N2    single    1.430  0.020  1.430
 HR1  C21  C27   aromatic  1.394  0.020  1.394
 HR1  C21  C24   aromatic  1.387  0.020  1.387
 HR1  C21  H21   single    0.930  0.020  1.080
 HR1  C22  C25   aromatic  1.379  0.020  1.379
 HR1  C22  C28   aromatic  1.392  0.020  1.392
 HR1  C22  H22   single    0.930  0.020  1.080
 HR1  C24  C30   aromatic  1.381  0.020  1.381
 HR1  C24  H24   single    0.930  0.020  1.080
 HR1  C26  H26   single    0.930  0.020  1.080
 HR1  C28  C19   aromatic  1.381  0.020  1.381
 HR1  C28  H28   single    0.930  0.020  1.080
 HR1  O1   C3    double    1.224  0.020  1.224
 HR1  C3   C2    single    1.439  0.020  1.439
 HR1  C3   N2    single    1.388  0.020  1.388
 HR1  C2   C1    aromatic  1.391  0.020  1.391
 HR1  C14  H141  single    0.970  0.020  1.090
 HR1  C14  H142  single    0.970  0.020  1.090
 HR1  C14  H143  single    0.970  0.020  1.090
 HR1  C1   C31   aromatic  1.439  0.020  1.439
 HR1  C31  C16   aromatic  1.406  0.020  1.406
 HR1  C31  C25   aromatic  1.400  0.020  1.400
 HR1  C25  H25   single    0.930  0.020  1.080
 HR1  C16  N2    single    1.392  0.020  1.392
 HR1  C16  C19   aromatic  1.400  0.020  1.400
 HR1  C19  H19   single    0.930  0.020  1.080
 HR1  C23  C29   aromatic  1.389  0.020  1.389
 HR1  C23  H23   single    0.930  0.020  1.080
 HR1  C29  H29   single    0.930  0.020  1.080
 HR1  C27  C18   aromatic  1.394  0.020  1.394
 HR1  C30  F1    single    1.343  0.020  1.343
 HR1  C18  H18   single    0.930  0.020  1.080
 HR1  C9   O4    single    1.416  0.020  1.416
 HR1  C9   H9    single    0.970  0.020  1.090
 HR1  O4   HO4   single    0.850  0.020  0.980
 HR1  C11  C35   single    1.523  0.020  1.523
 HR1  C11  O3    single    1.415  0.020  1.415
 HR1  C11  H11   single    0.970  0.020  1.090
 HR1  O3   HO3   single    0.850  0.020  0.980
 HR1  C35  C36   single    1.538  0.020  1.538
 HR1  C35  H351  single    0.970  0.020  1.090
 HR1  C35  H352  single    0.970  0.020  1.090
 HR1  C36  O6    deloc     1.248  0.020  1.248
 HR1  C36  O7    deloc     1.248  0.020  1.248

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
 HR1  C12   N1   C2    108.12  3.000
 HR1  C2    N1   C6    129.36  3.000
 HR1  C12   N1   C6    122.51  3.000
 HR1  H4    C4   C23   120.13  3.000
 HR1  H4    C4   C26   119.75  3.000
 HR1  C23   C4   C26   120.12  3.000
 HR1  C12   C5   C27   124.23  3.000
 HR1  C27   C5   C1    129.02  3.000
 HR1  C12   C5   C1    106.74  3.000
 HR1  H6    C6   C14   106.25  3.000
 HR1  H6    C6   C13   105.84  3.000
 HR1  C14   C6   C13   114.06  3.000
 HR1  H6    C6   N1    104.28  3.000
 HR1  C14   C6   N1    112.78  3.000
 HR1  C13   C6   N1    112.65  3.000
 HR1  H72   C7   H71   105.72  3.000
 HR1  H72   C7   C12   107.26  3.000
 HR1  H71   C7   C12   111.67  3.000
 HR1  H72   C7   C8    108.78  3.000
 HR1  H71   C7   C8    110.71  3.000
 HR1  C12   C7   C8    112.38  3.000
 HR1  H82   C8   H81   105.91  3.000
 HR1  H82   C8   C9    108.76  3.000
 HR1  H81   C8   C9    109.15  3.000
 HR1  H82   C8   C7    108.74  3.000
 HR1  H81   C8   C7    110.70  3.000
 HR1  C9    C8   C7    113.30  3.000
 HR1  H102  C10  H101  105.33  3.000
 HR1  H102  C10  C11   107.22  3.000
 HR1  H101  C10  C11   110.08  3.000
 HR1  H102  C10  C9    108.88  3.000
 HR1  H101  C10  C9    108.97  3.000
 HR1  C11   C10  C9    115.84  3.000
 HR1  H133  C13  H132  107.74  3.000
 HR1  H133  C13  H131  108.87  3.000
 HR1  H132  C13  H131  108.20  3.000
 HR1  H133  C13  C6    110.76  3.000
 HR1  H132  C13  C6    108.71  3.000
 HR1  H131  C13  C6    112.42  3.000
 HR1  H15   C15  C18   121.02  3.000
 HR1  H15   C15  C30   120.49  3.000
 HR1  C18   C15  C30   118.49  3.000
 HR1  H17   C17  C29   120.57  3.000
 HR1  H17   C17  C20   119.87  3.000
 HR1  C29   C17  C20   119.57  3.000
 HR1  N2    C20  C26   119.69  3.000
 HR1  N2    C20  C17   119.59  3.000
 HR1  C26   C20  C17   120.71  3.000
 HR1  H21   C21  C27   119.53  3.000
 HR1  H21   C21  C24   119.27  3.000
 HR1  C27   C21  C24   121.19  3.000
 HR1  H22   C22  C25   120.03  3.000
 HR1  H22   C22  C28   120.48  3.000
 HR1  C25   C22  C28   119.49  3.000
 HR1  H24   C24  C30   120.57  3.000
 HR1  H24   C24  C21   120.98  3.000
 HR1  C30   C24  C21   118.46  3.000
 HR1  H26   C26  C20   119.89  3.000
 HR1  H26   C26  C4    120.57  3.000
 HR1  C20   C26  C4    119.54  3.000
 HR1  H28   C28  C19   119.15  3.000
 HR1  H28   C28  C22   120.35  3.000
 HR1  C19   C28  C22   120.50  3.000
 HR1  N2    C3   C2    114.07  3.000
 HR1  N2    C3   O1    119.17  3.000
 HR1  C2    C3   O1    126.76  3.000
 HR1  C1    C2   C3    122.55  3.000
 HR1  C1    C2   N1    108.39  3.000
 HR1  C3    C2   N1    129.06  3.000
 HR1  H143  C14  H142  108.21  3.000
 HR1  H143  C14  H141  108.80  3.000
 HR1  H142  C14  H141  107.67  3.000
 HR1  H143  C14  C6    112.32  3.000
 HR1  H142  C14  C6    108.79  3.000
 HR1  H141  C14  C6    110.91  3.000
 HR1  C31   C1   C2    120.69  3.000
 HR1  C31   C1   C5    132.13  3.000
 HR1  C2    C1   C5    107.18  3.000
 HR1  C16   C31  C25   118.71  3.000
 HR1  C25   C31  C1    123.99  3.000
 HR1  C16   C31  C1    117.30  3.000
 HR1  H25   C25  C31   119.39  3.000
 HR1  H25   C25  C22   119.28  3.000
 HR1  C31   C25  C22   121.33  3.000
 HR1  N2    C16  C19   120.69  3.000
 HR1  C19   C16  C31   119.69  3.000
 HR1  N2    C16  C31   119.62  3.000
 HR1  H19   C19  C16   120.60  3.000
 HR1  H19   C19  C28   119.12  3.000
 HR1  C16   C19  C28   120.28  3.000
 HR1  C16   N2   C3    125.77  3.000
 HR1  C16   N2   C20   118.83  3.000
 HR1  C3    N2   C20   115.40  3.000
 HR1  H23   C23  C29   120.07  3.000
 HR1  H23   C23  C4    119.96  3.000
 HR1  C29   C23  C4    119.98  3.000
 HR1  H29   C29  C23   120.21  3.000
 HR1  H29   C29  C17   119.70  3.000
 HR1  C23   C29  C17   120.09  3.000
 HR1  C18   C27  C21   118.55  3.000
 HR1  C18   C27  C5    120.97  3.000
 HR1  C21   C27  C5    120.47  3.000
 HR1  F1    C30  C24   118.92  3.000
 HR1  F1    C30  C15   118.92  3.000
 HR1  C24   C30  C15   122.16  3.000
 HR1  H18   C18  C27   119.59  3.000
 HR1  H18   C18  C15   119.26  3.000
 HR1  C27   C18  C15   121.15  3.000
 HR1  C7    C12  C5    125.55  3.000
 HR1  C7    C12  N1    124.81  3.000
 HR1  C5    C12  N1    109.58  3.000
 HR1  H9    C9   O4    105.33  3.000
 HR1  H9    C9   C10   109.07  3.000
 HR1  O4    C9   C10   112.52  3.000
 HR1  H9    C9   C8    108.04  3.000
 HR1  O4    C9   C8    111.22  3.000
 HR1  C10   C9   C8    110.44  3.000
 HR1  HO4   O4   C9    107.95  3.000
 HR1  H11   C11  C35   108.22  3.000
 HR1  H11   C11  O3    105.23  3.000
 HR1  C35   C11  O3    111.10  3.000
 HR1  H11   C11  C10   108.17  3.000
 HR1  O3    C11  C10   113.01  3.000
 HR1  C35   C11  C10   110.82  3.000
 HR1  HO3   O3   C11   108.37  3.000
 HR1  H352  C35  H351  106.12  3.000
 HR1  H352  C35  C36   108.12  3.000
 HR1  H351  C35  C36   110.56  3.000
 HR1  H352  C35  C11   108.50  3.000
 HR1  H351  C35  C11   109.71  3.000
 HR1  C36   C35  C11   113.53  3.000
 HR1  O6    C36  O7    126.22  3.000
 HR1  O7    C36  C35   117.21  3.000
 HR1  O6    C36  C35   116.55  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
 HR1  CONST_01  C1    C5   C12  N1     0.00   0.0  0
 HR1  CONST_02  C27   C5   C12  N1   180.00   0.0  0
 HR1  CONST_03  C5    C1   C2   N1     0.00   0.0  0
 HR1  CONST_04  C31   C1   C2   N1   180.00   0.0  0
 HR1  CONST_05  C17   C29  C23  C4     0.00   0.0  0
 HR1  CONST_06  C17   C20  C26  C4     0.00   0.0  0
 HR1  CONST_07  C2    N1   C12  C5     0.00   0.0  0
 HR1  CONST_08  C16   C31  C1   C5   180.00   0.0  0
 HR1  CONST_09  C25   C31  C1   C5     0.00   0.0  0
 HR1  CONST_10  C24   C21  C27  C5   180.00   0.0  0
 HR1  CONST_11  C15   C18  C27  C5   180.00   0.0  0
 HR1  CONST_12  C21   C27  C18  C15    0.00   0.0  0
 HR1  CONST_13  C21   C24  C30  C15    0.00   0.0  0
 HR1  CONST_14  C23   C29  C17  C20    0.00   0.0  0
 HR1  CONST_15  C23   C4   C26  C20    0.00   0.0  0
 HR1  CONST_18  C1    C31  C25  C22  180.00   0.0  0
 HR1  CONST_19  C16   C31  C25  C22    0.00   0.0  0
 HR1  CONST_20  C16   C19  C28  C22    0.00   0.0  0
 HR1  CONST_21  C18   C27  C21  C24    0.00   0.0  0
 HR1  CONST_22  C18   C15  C30  C24    0.00   0.0  0
 HR1  CONST_23  C29   C23  C4   C26    0.00   0.0  0
 HR1  CONST_24  C29   C17  C20  C26    0.00   0.0  0
 HR1  CONST_25  C31   C25  C22  C28    0.00   0.0  0
 HR1  CONST_26  C31   C16  C19  C28    0.00   0.0  0
 HR1  CONST_27  C12   C5   C1   C2     0.00   0.0  0
 HR1  CONST_28  C27   C5   C1   C2   180.00   0.0  0
 HR1  CONST_29  C16   C31  C1   C2     0.00   0.0  0
 HR1  CONST_30  C25   C31  C1   C2   180.00   0.0  0
 HR1  CONST_32  C12   N1   C2   C1     0.00   0.0  0
 HR1  CONST_33  C19   C16  C31  C1   180.00   0.0  0
 HR1  CONST_34  C12   C5   C1   C31  180.00   0.0  0
 HR1  CONST_35  C27   C5   C1   C31    0.00   0.0  0
 HR1  CONST_36  C19   C28  C22  C25    0.00   0.0  0
 HR1  CONST_37  C19   C16  C31  C25    0.00   0.0  0
 HR1  CONST_38  C30   C24  C21  C27    0.00   0.0  0
 HR1  CONST_39  C30   C15  C18  C27    0.00   0.0  0
 HR1  CONST_41  N2    C20  C26  C4   180.00   0.0  0
 HR1  CONST_42  C29   C17  C20  N2   180.00   0.0  0
 HR1  CONST_43  C2    C3   N2   C20  180.00   0.0  0
 HR1  CONST_44  C16   N2   C3   C2     0.00   0.0  0
 HR1  CONST_45  C6    N1   C12  C5   180.00   0.0  0
 HR1  CONST_46  C3    C2   N1   C6     0.00   0.0  0
 HR1  CONST_47  C1    C2   N1   C6   180.00   0.0  0
 HR1  CONST_48  C2    N1   C12  C7   180.00   0.0  0
 HR1  CONST_49  C1    C5   C12  C7   180.00   0.0  0
 HR1  CONST_50  C27   C5   C12  C7     0.00   0.0  0
 HR1  CONST_51  F1    C30  C24  C21  180.00   0.0  0
 HR1  CONST_52  F1    C30  C15  C18  180.00   0.0  0
 HR1  CONST_53  O1    C3   N2   C20    0.00   0.0  0
 HR1  CONST_54  C16   N2   C3   O1   180.00   0.0  0
 HR1  CONST_55  H29   C29  C23  C4   180.00   0.0  0
 HR1  CONST_56  H21   C21  C27  C5     0.00   0.0  0
 HR1  CONST_57  H18   C18  C27  C5     0.00   0.0  0
 HR1  CONST_58  H24   C24  C30  C15  180.00   0.0  0
 HR1  CONST_59  H23   C23  C29  C17  180.00   0.0  0
 HR1  CONST_60  H26   C26  C20  C17  180.00   0.0  0
 HR1  CONST_61  H4    C4   C26  C20  180.00   0.0  0
 HR1  CONST_62  H19   C19  C28  C22  180.00   0.0  0
 HR1  CONST_63  H15   C15  C30  C24  180.00   0.0  0
 HR1  CONST_64  H17   C17  C20  C26  180.00   0.0  0
 HR1  CONST_65  H25   C25  C22  C28  180.00   0.0  0
 HR1  CONST_66  H22   C22  C25  C31  180.00   0.0  0
 HR1  CONST_67  H28   C28  C22  C25  180.00   0.0  0
 HR1  Var_01    C3    N2   C20  C17   89.95  30.0  2
 HR1  Var_02    C8    C7   C12  N1    81.01  30.0  2
 HR1  Var_03    C12   N1   C6   C13  113.86  30.0  2
 HR1  Var_04    C9    C8   C7   C12  178.10  30.0  3
 HR1  Var_05    H131  C13  C6   N1    71.10  30.0  3
 HR1  Var_06    H141  C14  C6   N1    51.74  30.0  3
 HR1  Var_07    O6    C36  C35  C11  -45.19  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
 HR1  chir_01  C9   C8  C10  O4   positiv
 HR1  chir_02  C11  O3  C35  C10  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
 HR1  plan-1  C4   0.020
 HR1  plan-1  C17  0.020
 HR1  plan-1  C20  0.020
 HR1  plan-1  C26  0.020
 HR1  plan-1  N2   0.020
 HR1  plan-1  C23  0.020
 HR1  plan-1  C29  0.020
 HR1  plan-1  H17  0.020
 HR1  plan-1  H26  0.020
 HR1  plan-1  H23  0.020
 HR1  plan-1  H29  0.020
 HR1  plan-1  H4   0.020
 HR1  plan-2  C5   0.020
 HR1  plan-2  C15  0.020
 HR1  plan-2  C21  0.020
 HR1  plan-2  C24  0.020
 HR1  plan-2  C27  0.020
 HR1  plan-2  C30  0.020
 HR1  plan-2  C18  0.020
 HR1  plan-2  F1   0.020
 HR1  plan-2  H21  0.020
 HR1  plan-2  H24  0.020
 HR1  plan-2  H18  0.020
 HR1  plan-2  H15  0.020
 HR1  plan-3  N1   0.020
 HR1  plan-3  C5   0.020
 HR1  plan-3  C6   0.020
 HR1  plan-3  C7   0.020
 HR1  plan-3  C20  0.020
 HR1  plan-3  C22  0.020
 HR1  plan-3  C28  0.020
 HR1  plan-3  O1   0.020
 HR1  plan-3  C3   0.020
 HR1  plan-3  C2   0.020
 HR1  plan-3  C1   0.020
 HR1  plan-3  C31  0.020
 HR1  plan-3  C25  0.020
 HR1  plan-3  C16  0.020
 HR1  plan-3  C19  0.020
 HR1  plan-3  N2   0.020
 HR1  plan-3  C27  0.020
 HR1  plan-3  C12  0.020
 HR1  plan-3  H22  0.020
 HR1  plan-3  H28  0.020
 HR1  plan-3  H25  0.020
 HR1  plan-3  H19  0.020
 HR1  plan-4  C35  0.020
 HR1  plan-4  C36  0.020
 HR1  plan-4  O7   0.020
 HR1  plan-4  O6   0.020

