# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 13:10:07 2021
#   Inital geometry file: a 198 line input string
#   Ligand name: (3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl}-3,5-dihydroxyheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c1[S](=O)(=O)Nc4ccc(cc4)C(N)=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
 9HI  9HI  '(3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl}-3,5-dihydroxyheptanoic acid'  ligand  81  46  .  2021-08-06  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9HI
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
 9HI  N1    N  NR5   0  -0.538  29.4895  -15.6794  10.3796
 9HI  N3    N  NH2   0  -0.818  35.2854  -15.8634   4.6463
 9HI  C5    C  CR5   0   0.302  30.4993  -14.7706  10.6101
 9HI  C6    C  CH1   0  -0.369  29.0362  -18.1654  10.5847
 9HI  C7    C  CH2   0  -0.333  28.1493  -15.2772   9.9770
 9HI  C8    C  CH2   0  -0.468  27.3988  -14.5520  11.0845
 9HI  C10   C  CH2   0  -0.486  25.4750  -12.9750  11.5364
 9HI  C13   C  CH3   0  -0.653  28.7226  -18.5673   9.1412
 9HI  C15   C  CR16  0  -0.403  29.8509  -11.4125   9.0155
 9HI  C17   C  CR16  0  -0.298  34.8707  -16.6075   8.8195
 9HI  C20   C  CR16  0  -0.276  34.9932  -16.2501   7.4915
 9HI  C21   C  CR16  0  -0.256  30.4967  -12.4606  11.5056
 9HI  C22   C  CR16  0  -0.403  34.6302  -14.3182  13.0080
 9HI  C24   C  CR16  0  -0.389  30.3299  -11.0926  11.3640
 9HI  C26   C  CR16  0  -0.296  32.7994  -17.7250   8.3301
 9HI  C28   C  CR6   0   0.517  35.2711  -13.5717  12.0382
 9HI  O5    O  O     0  -0.485  33.0803  -16.2527   4.4158
 9HI  C29   C  CR6   0  -0.055  34.0205  -16.6103   6.5601
 9HI  C23   C  CR16  0  -0.263  32.9226  -17.3388   7.0077
 9HI  C32   C  CR6   0   0.393  33.7754  -17.3538   9.2551
 9HI  S1    S  S     0   1.347  32.3422  -18.1052  11.4447
 9HI  O1    O  OS    0  -0.638  31.8417  -19.3570  10.8993
 9HI  O2    O  OS    0  -0.647  32.7607  -18.0834  12.8361
 9HI  C2    C  CR5   0  -0.429  31.2223  -16.8228  11.0955
 9HI  C1    C  CR5   0   0.096  31.5980  -15.4466  11.0669
 9HI  C31   C  CR6   0  -0.042  32.8841  -14.8222  11.4075
 9HI  C25   C  CR16  0  -0.281  33.4331  -14.9390  12.6846
 9HI  C16   C  CR16  0  -0.252  33.5614  -14.0578  10.4582
 9HI  C19   C  CR16  0  -0.400  34.7562  -13.4258  10.7652
 9HI  C12   C  CR5   0   0.445  29.9014  -16.9384  10.6776
 9HI  C14   C  CH3   0  -0.656  27.7769  -18.1091  11.4583
 9HI  C27   C  CR6   0   0.001  30.3393  -13.3222  10.4195
 9HI  C30   C  CR6   0   0.516  30.0022  -10.5939  10.1175
 9HI  C18   C  CR16  0  -0.268  30.0311  -12.7788   9.1741
 9HI  F1    F  F     0  -0.313  29.8333   -9.2712   9.9698
 9HI  C9    C  CH1   0   0.067  26.0512  -14.0404  10.6032
 9HI  O4    O  OH1   0  -0.676  25.1947  -15.1629  10.5021
 9HI  C11   C  CH1   0   0.021  26.2059  -11.6404  11.4649
 9HI  O3    O  OH1   0  -0.668  26.0385  -11.1102  10.1632
 9HI  C35   C  CH2   0  -0.576  25.6516  -10.6807  12.5207
 9HI  C36   C  C     0   0.533  26.1591   -9.2701  12.3932
 9HI  O6    O  O     0  -0.443  25.4830   -8.2811  12.5305
 9HI  O7    O  OH1   0  -0.588  27.4614   -9.2238  12.1276
 9HI  HN3   H  HNH2  0   0.404  35.3826  -15.6280   3.6722
 9HI  HN3A  H  HNH2  0   0.412  36.1358  -15.9928   5.1656
 9HI  H6    H  HCH1  0   0.275  29.6379  -18.9686  10.9999
 9HI  H7    H  HCH2  0   0.276  28.2275  -14.6352   9.0998
 9HI  H7A   H  HCH2  0   0.279  27.6069  -16.1568   9.6484
 9HI  H8    H  HCH2  0   0.248  27.2610  -15.2098  11.9475
 9HI  H8A   H  HCH2  0   0.259  28.0003  -13.7119  11.4330
 9HI  H10   H  HCH2  0   0.241  24.4229  -12.8054  11.2809
 9HI  H10A  H  HCH2  0   0.238  25.4931  -13.3377  12.5687
 9HI  H13   H  HCH3  0   0.229  28.0855  -17.8474   8.6275
 9HI  H13A  H  HCH3  0   0.238  29.6349  -18.6792   8.5555
 9HI  H13B  H  HCH3  0   0.243  28.2041  -19.5267   9.1330
 9HI  H15   H  HCR6  0   0.284  29.6096  -10.9946   8.0471
 9HI  H17   H  HCR6  0   0.275  35.6255  -16.2918   9.5282
 9HI  H20   H  HCR6  0   0.260  35.8531  -15.6570   7.2080
 9HI  H21   H  HCR6  0   0.267  30.7408  -12.8646  12.4794
 9HI  H22   H  HCR6  0   0.280  35.0498  -14.4085  14.0011
 9HI  H24   H  HCR6  0   0.282  30.4425  -10.4281  12.2101
 9HI  H26   H  HCR6  0   0.277  31.9472  -18.3209   8.6205
 9HI  H23   H  HCR6  0   0.262  32.1509  -17.6291   6.3073
 9HI  HN2   H  HNC1  0   0.429  34.4522  -17.3278  11.1948
 9HI  H25   H  HCR6  0   0.264  32.9154  -15.5066  13.4451
 9HI  H16   H  HCR6  0   0.259  33.1561  -13.9630   9.4597
 9HI  H19   H  HCR6  0   0.279  35.2796  -12.8371  10.0232
 9HI  H14   H  HCH3  0   0.239  28.0076  -17.7683  12.4678
 9HI  H14A  H  HCH3  0   0.226  26.9900  -17.4704  11.0584
 9HI  H14B  H  HCH3  0   0.247  27.3598  -19.1135  11.5378
 9HI  H18   H  HCR6  0   0.274  29.9427  -13.4216   8.3079
 9HI  H9    H  HCH1  0   0.207  26.1886  -13.5830   9.6137
 9HI  HO4   H  HOH1  0   0.450  24.4010  -14.8978  10.0270
 9HI  H11   H  HCH1  0   0.226  27.2702  -11.8028  11.6720
 9HI  HO3   H  HOH1  0   0.449  26.7870  -10.5418   9.9621
 9HI  H35   H  HCH2  0   0.267  24.5616  -10.6510  12.4794
 9HI  H35A  H  HCH2  0   0.285  25.9235  -11.0439  13.5173
 9HI  HO7   H  HOH1  0   0.482  27.7532   -8.3033  12.0469
 9HI  F2    F  F     0  -0.315  36.4296  -12.9656  12.3448
 9HI  N2    N  NC1   0  -0.858  33.7169  -17.6959  10.6040
 9HI  C3    C  C     0   0.488  34.0831  -16.2311   5.1186

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
 9HI  C7   N1    single    1.456  0.020  1.456
 9HI  N1   C5    aromatic  1.378  0.020  1.378
 9HI  N1   C12   aromatic  1.358  0.020  1.358
 9HI  N3   C3    single    1.343  0.020  1.343
 9HI  N3   HN3   single    0.860  0.020  1.020
 9HI  N3   HN3A  single    0.860  0.020  1.020
 9HI  C27  C5    single    1.470  0.020  1.470
 9HI  C5   C1    aromatic  1.368  0.020  1.368
 9HI  C13  C6    single    1.531  0.020  1.531
 9HI  C6   C12   single    1.504  0.020  1.504
 9HI  C6   C14   single    1.534  0.020  1.534
 9HI  C6   H6    single    0.970  0.020  1.090
 9HI  C7   C8    single    1.522  0.020  1.522
 9HI  C7   H7    single    0.970  0.020  1.090
 9HI  C7   H7A   single    0.970  0.020  1.090
 9HI  C9   C8    single    1.520  0.020  1.520
 9HI  C8   H8    single    0.970  0.020  1.090
 9HI  C8   H8A   single    0.970  0.020  1.090
 9HI  C9   C10   single    1.529  0.020  1.529
 9HI  C10  C11   single    1.523  0.020  1.523
 9HI  C10  H10   single    0.970  0.020  1.090
 9HI  C10  H10A  single    0.970  0.020  1.090
 9HI  C13  H13   single    0.970  0.020  1.090
 9HI  C13  H13A  single    0.970  0.020  1.090
 9HI  C13  H13B  single    0.970  0.020  1.090
 9HI  C15  C18   aromatic  1.387  0.020  1.387
 9HI  C15  C30   aromatic  1.381  0.020  1.381
 9HI  C15  H15   single    0.930  0.020  1.080
 9HI  C20  C17   aromatic  1.381  0.020  1.381
 9HI  C17  C32   aromatic  1.395  0.020  1.395
 9HI  C17  H17   single    0.930  0.020  1.080
 9HI  C29  C20   aromatic  1.394  0.020  1.394
 9HI  C20  H20   single    0.930  0.020  1.080
 9HI  C27  C21   aromatic  1.395  0.020  1.395
 9HI  C24  C21   aromatic  1.385  0.020  1.385
 9HI  C21  H21   single    0.930  0.020  1.080
 9HI  C28  C22   aromatic  1.381  0.020  1.381
 9HI  C25  C22   aromatic  1.387  0.020  1.387
 9HI  C22  H22   single    0.930  0.020  1.080
 9HI  C30  C24   aromatic  1.382  0.020  1.382
 9HI  C24  H24   single    0.930  0.020  1.080
 9HI  C23  C26   aromatic  1.383  0.020  1.383
 9HI  C26  C32   aromatic  1.395  0.020  1.395
 9HI  C26  H26   single    0.930  0.020  1.080
 9HI  C19  C28   aromatic  1.381  0.020  1.381
 9HI  C28  F2    single    1.343  0.020  1.343
 9HI  O5   C3    double    1.225  0.020  1.225
 9HI  C3   C29   single    1.492  0.020  1.492
 9HI  C29  C23   aromatic  1.392  0.020  1.392
 9HI  C23  H23   single    0.930  0.020  1.080
 9HI  C32  N2    single    1.393  0.020  1.393
 9HI  N2   S1    single    1.663  0.020  1.663
 9HI  N2   HN2   single    0.890  0.020  1.040
 9HI  C2   S1    single    1.738  0.020  1.738
 9HI  O1   S1    double    1.454  0.020  1.454
 9HI  S1   O2    double    1.453  0.020  1.453
 9HI  C12  C2    aromatic  1.390  0.020  1.390
 9HI  C1   C2    aromatic  1.427  0.020  1.427
 9HI  C1   C31   single    1.470  0.020  1.470
 9HI  C16  C31   aromatic  1.394  0.020  1.394
 9HI  C31  C25   aromatic  1.395  0.020  1.395
 9HI  C25  H25   single    0.930  0.020  1.080
 9HI  C16  C19   aromatic  1.386  0.020  1.386
 9HI  C16  H16   single    0.930  0.020  1.080
 9HI  C19  H19   single    0.930  0.020  1.080
 9HI  C14  H14   single    0.970  0.020  1.090
 9HI  C14  H14A  single    0.970  0.020  1.090
 9HI  C14  H14B  single    0.970  0.020  1.090
 9HI  C18  C27   aromatic  1.393  0.020  1.393
 9HI  F1   C30   single    1.342  0.020  1.342
 9HI  C18  H18   single    0.930  0.020  1.080
 9HI  O4   C9    single    1.416  0.020  1.416
 9HI  C9   H9    single    0.970  0.020  1.090
 9HI  O4   HO4   single    0.850  0.020  0.980
 9HI  O3   C11   single    1.415  0.020  1.415
 9HI  C11  C35   single    1.531  0.020  1.531
 9HI  C11  H11   single    0.970  0.020  1.090
 9HI  O3   HO3   single    0.850  0.020  0.980
 9HI  C35  C36   single    1.505  0.020  1.505
 9HI  C35  H35   single    0.970  0.020  1.090
 9HI  C35  H35A  single    0.970  0.020  1.090
 9HI  O6   C36   double    1.206  0.020  1.206
 9HI  C36  O7    single    1.330  0.020  1.330
 9HI  O7   HO7   single    0.850  0.020  0.980

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
 9HI  C12   N1   C7    126.58  3.000
 9HI  C12   N1   C5    110.64  3.000
 9HI  C7    N1   C5    122.59  3.000
 9HI  HN3A  N3   HN3   116.64  3.000
 9HI  HN3A  N3   C3    122.73  3.000
 9HI  HN3   N3   C3    119.38  3.000
 9HI  C27   C5   C1    128.14  3.000
 9HI  C1    C5   N1    108.56  3.000
 9HI  C27   C5   N1    123.26  3.000
 9HI  H6    C6   C14   105.33  3.000
 9HI  H6    C6   C12   105.12  3.000
 9HI  C14   C6   C12   114.03  3.000
 9HI  H6    C6   C13   106.25  3.000
 9HI  C14   C6   C13   112.25  3.000
 9HI  C12   C6   C13   112.96  3.000
 9HI  H7A   C7   H7    105.66  3.000
 9HI  H7A   C7   C8    111.13  3.000
 9HI  H7    C7   C8    109.90  3.000
 9HI  H7A   C7   N1    108.67  3.000
 9HI  H7    C7   N1    108.61  3.000
 9HI  C8    C7   N1    112.60  3.000
 9HI  H8A   C8   H8    106.30  3.000
 9HI  H8A   C8   C9    109.33  3.000
 9HI  H8    C8   C9    109.91  3.000
 9HI  H8A   C8   C7    109.13  3.000
 9HI  H8    C8   C7    110.47  3.000
 9HI  C9    C8   C7    111.55  3.000
 9HI  H10A  C10  H10   106.68  3.000
 9HI  H10A  C10  C11   109.07  3.000
 9HI  H10   C10  C11   108.31  3.000
 9HI  H10A  C10  C9    109.79  3.000
 9HI  H10   C10  C9    109.11  3.000
 9HI  C11   C10  C9    113.64  3.000
 9HI  H13B  C13  H13A  107.68  3.000
 9HI  H13B  C13  H13   107.43  3.000
 9HI  H13A  C13  H13   107.69  3.000
 9HI  H13B  C13  C6    109.59  3.000
 9HI  H13A  C13  C6    111.24  3.000
 9HI  H13   C13  C6    113.00  3.000
 9HI  H15   C15  C18   120.78  3.000
 9HI  H15   C15  C30   120.64  3.000
 9HI  C18   C15  C30   118.57  3.000
 9HI  H17   C17  C32   119.94  3.000
 9HI  H17   C17  C20   119.49  3.000
 9HI  C32   C17  C20   120.56  3.000
 9HI  H20   C20  C29   121.39  3.000
 9HI  H20   C20  C17   117.66  3.000
 9HI  C29   C20  C17   120.92  3.000
 9HI  H21   C21  C27   119.70  3.000
 9HI  H21   C21  C24   119.19  3.000
 9HI  C27   C21  C24   121.11  3.000
 9HI  H22   C22  C25   120.77  3.000
 9HI  H22   C22  C28   120.63  3.000
 9HI  C25   C22  C28   118.60  3.000
 9HI  H24   C24  C30   120.56  3.000
 9HI  H24   C24  C21   120.94  3.000
 9HI  C30   C24  C21   118.49  3.000
 9HI  H26   C26  C32   121.38  3.000
 9HI  H26   C26  C23   118.78  3.000
 9HI  C32   C26  C23   119.83  3.000
 9HI  F2    C28  C19   118.98  3.000
 9HI  F2    C28  C22   118.94  3.000
 9HI  C19   C28  C22   122.08  3.000
 9HI  C23   C29  C3    118.49  3.000
 9HI  C23   C29  C20   118.09  3.000
 9HI  C3    C29  C20   123.41  3.000
 9HI  H23   C23  C29   119.68  3.000
 9HI  H23   C23  C26   118.72  3.000
 9HI  C29   C23  C26   121.60  3.000
 9HI  N2    C32  C26   123.20  3.000
 9HI  N2    C32  C17   117.82  3.000
 9HI  C26   C32  C17   118.98  3.000
 9HI  C2    S1   O2    111.52  3.000
 9HI  O2    S1   O1    118.11  3.000
 9HI  C2    S1   O1    109.76  3.000
 9HI  O2    S1   N2    104.03  3.000
 9HI  O1    S1   N2    107.87  3.000
 9HI  C2    S1   N2    104.45  3.000
 9HI  C12   C2   C1    108.93  3.000
 9HI  C1    C2   S1    123.10  3.000
 9HI  C12   C2   S1    127.68  3.000
 9HI  C31   C1   C2    129.46  3.000
 9HI  C31   C1   C5    124.75  3.000
 9HI  C2    C1   C5    105.77  3.000
 9HI  C16   C31  C25   118.56  3.000
 9HI  C25   C31  C1    121.40  3.000
 9HI  C16   C31  C1    120.01  3.000
 9HI  H25   C25  C31   119.97  3.000
 9HI  H25   C25  C22   118.98  3.000
 9HI  C31   C25  C22   121.04  3.000
 9HI  H16   C16  C19   119.17  3.000
 9HI  H16   C16  C31   119.63  3.000
 9HI  C19   C16  C31   121.19  3.000
 9HI  H19   C19  C16   120.87  3.000
 9HI  H19   C19  C28   120.61  3.000
 9HI  C16   C19  C28   118.52  3.000
 9HI  C2    C12  C6    129.26  3.000
 9HI  C2    C12  N1    106.08  3.000
 9HI  C6    C12  N1    124.63  3.000
 9HI  H14B  C14  H14A  106.89  3.000
 9HI  H14B  C14  H14   107.54  3.000
 9HI  H14A  C14  H14   108.02  3.000
 9HI  H14B  C14  C6    108.77  3.000
 9HI  H14A  C14  C6    113.92  3.000
 9HI  H14   C14  C6    111.42  3.000
 9HI  C18   C27  C21   118.68  3.000
 9HI  C18   C27  C5    121.63  3.000
 9HI  C21   C27  C5    119.69  3.000
 9HI  F1    C30  C24   119.01  3.000
 9HI  F1    C30  C15   118.87  3.000
 9HI  C24   C30  C15   122.13  3.000
 9HI  H18   C18  C27   120.12  3.000
 9HI  H18   C18  C15   118.87  3.000
 9HI  C27   C18  C15   121.00  3.000
 9HI  H9    C9   O4    109.97  3.000
 9HI  H9    C9   C10   107.86  3.000
 9HI  O4    C9   C10   111.60  3.000
 9HI  H9    C9   C8    108.33  3.000
 9HI  O4    C9   C8    106.99  3.000
 9HI  C10   C9   C8    112.05  3.000
 9HI  HO4   O4   C9    108.41  3.000
 9HI  H11   C11  C35   108.31  3.000
 9HI  H11   C11  O3    110.13  3.000
 9HI  C35   C11  O3    110.89  3.000
 9HI  H11   C11  C10   109.10  3.000
 9HI  C35   C11  C10   110.07  3.000
 9HI  O3    C11  C10   108.34  3.000
 9HI  HO3   O3   C11   108.77  3.000
 9HI  H35A  C35  H35   106.95  3.000
 9HI  H35A  C35  C36   107.72  3.000
 9HI  H35   C35  C36   107.95  3.000
 9HI  H35A  C35  C11   109.26  3.000
 9HI  H35   C35  C11   110.65  3.000
 9HI  C36   C35  C11   114.03  3.000
 9HI  O7    C36  O6    122.91  3.000
 9HI  O7    C36  C35   112.33  3.000
 9HI  O6    C36  C35   124.76  3.000
 9HI  HO7   O7   C36   110.15  3.000
 9HI  HN2   N2   S1    113.26  3.000
 9HI  HN2   N2   C32   116.45  3.000
 9HI  S1    N2   C32   125.79  3.000
 9HI  C29   C3   O5    121.04  3.000
 9HI  C29   C3   N3    116.55  3.000
 9HI  O5    C3   N3    122.41  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
 9HI  CONST_03  C2    C1   C5   N1     0.00   0.0  0
 9HI  CONST_04  C31   C1   C5   N1   180.00   0.0  0
 9HI  CONST_05  C1    C2   C12  N1     0.00   0.0  0
 9HI  CONST_06  C2    C12  N1   C5     0.00   0.0  0
 9HI  CONST_07  C24   C21  C27  C5   180.00   0.0  0
 9HI  CONST_08  C15   C18  C27  C5   180.00   0.0  0
 9HI  CONST_09  C12   C2   C1   C5     0.00   0.0  0
 9HI  CONST_12  C21   C27  C18  C15    0.00   0.0  0
 9HI  CONST_13  C21   C24  C30  C15    0.00   0.0  0
 9HI  CONST_14  C23   C29  C20  C17    0.00   0.0  0
 9HI  CONST_15  C23   C26  C32  C17    0.00   0.0  0
 9HI  CONST_16  C26   C32  C17  C20    0.00   0.0  0
 9HI  CONST_17  C26   C23  C29  C20    0.00   0.0  0
 9HI  CONST_19  C16   C19  C28  C22    0.00   0.0  0
 9HI  CONST_20  C1    C31  C25  C22  180.00   0.0  0
 9HI  CONST_21  C16   C31  C25  C22    0.00   0.0  0
 9HI  CONST_22  C18   C27  C21  C24    0.00   0.0  0
 9HI  CONST_23  C18   C15  C30  C24    0.00   0.0  0
 9HI  CONST_24  C31   C25  C22  C28    0.00   0.0  0
 9HI  CONST_25  C31   C16  C19  C28    0.00   0.0  0
 9HI  CONST_26  C32   C17  C20  C29    0.00   0.0  0
 9HI  CONST_27  C32   C26  C23  C29    0.00   0.0  0
 9HI  CONST_28  C27   C5   C1   C2   180.00   0.0  0
 9HI  CONST_31  C12   N1   C5   C1     0.00   0.0  0
 9HI  CONST_33  C19   C16  C31  C1   180.00   0.0  0
 9HI  CONST_34  C27   C5   C1   C31    0.00   0.0  0
 9HI  CONST_35  C12   C2   C1   C31  180.00   0.0  0
 9HI  CONST_36  C19   C28  C22  C25    0.00   0.0  0
 9HI  CONST_37  C19   C16  C31  C25    0.00   0.0  0
 9HI  CONST_38  C27   C5   N1   C12  180.00   0.0  0
 9HI  CONST_39  C30   C24  C21  C27    0.00   0.0  0
 9HI  CONST_40  C30   C15  C18  C27    0.00   0.0  0
 9HI  CONST_41  S1    C2   C12  N1   180.00   0.0  0
 9HI  CONST_42  C6    C12  N1   C5   180.00   0.0  0
 9HI  CONST_43  S1    C2   C1   C5   180.00   0.0  0
 9HI  CONST_44  C1    C2   C12  C6   180.00   0.0  0
 9HI  CONST_45  C27   C5   N1   C7     0.00   0.0  0
 9HI  CONST_46  C1    C5   N1   C7   180.00   0.0  0
 9HI  CONST_47  C2    C12  N1   C7   180.00   0.0  0
 9HI  CONST_48  C3    C29  C20  C17  180.00   0.0  0
 9HI  CONST_49  N2    C32  C17  C20  180.00   0.0  0
 9HI  CONST_50  F1    C30  C24  C21  180.00   0.0  0
 9HI  CONST_51  C3    C29  C23  C26  180.00   0.0  0
 9HI  CONST_52  N2    C32  C26  C23  180.00   0.0  0
 9HI  CONST_53  C31   C1   C2   S1     0.00   0.0  0
 9HI  CONST_54  F2    C28  C22  C25  180.00   0.0  0
 9HI  CONST_55  F2    C28  C19  C16  180.00   0.0  0
 9HI  CONST_56  F1    C30  C15  C18  180.00   0.0  0
 9HI  CONST_57  H21   C21  C27  C5     0.00   0.0  0
 9HI  CONST_58  H18   C18  C27  C5     0.00   0.0  0
 9HI  CONST_59  H24   C24  C30  C15  180.00   0.0  0
 9HI  CONST_60  H26   C26  C32  C17  180.00   0.0  0
 9HI  CONST_61  H23   C23  C29  C20  180.00   0.0  0
 9HI  CONST_62  H19   C19  C28  C22  180.00   0.0  0
 9HI  CONST_63  H15   C15  C30  C24  180.00   0.0  0
 9HI  CONST_64  H17   C17  C32  C26  180.00   0.0  0
 9HI  CONST_65  H25   C25  C22  C28  180.00   0.0  0
 9HI  CONST_66  H16   C16  C19  C28  180.00   0.0  0
 9HI  CONST_67  H20   C20  C29  C23  180.00   0.0  0
 9HI  CONST_68  H22   C22  C25  C31  180.00   0.0  0
 9HI  CONST_71  HN2   N2   C32  C17    0.00   0.0  0
 9HI  CONST_72  HN3   N3   C3   C29  180.00   0.0  0
 9HI  CONST_73  HN3A  N3   C3   C29    0.00   0.0  0
 9HI  CONST_74  HO7   O7   C36  C35  180.00   0.0  0
 9HI  Var_01    C13   C6   C12  N1    70.94  30.0  2
 9HI  Var_02    C20   C29  C3   N3    18.89  30.0  2
 9HI  Var_03    C8    C7   N1   C5   -68.76  30.0  2
 9HI  Var_04    C2    S1   N2   C32  -50.96  30.0  3
 9HI  Var_05    C12   C2   S1   N2   130.88  30.0  2
 9HI  Var_06    C9    C8   C7   N1   175.18  30.0  3
 9HI  Var_07    H13   C13  C6   C12  -67.39  30.0  3
 9HI  Var_08    H14   C14  C6   C12  -46.76  30.0  3
 9HI  Var_09    O6    C36  C35  C11  138.70  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
 9HI  chir_01  C9   C8  C10  O4   positiv
 9HI  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
 9HI  plan-1  N1    0.020
 9HI  plan-1  C5    0.020
 9HI  plan-1  C6    0.020
 9HI  plan-1  C7    0.020
 9HI  plan-1  S1    0.020
 9HI  plan-1  C2    0.020
 9HI  plan-1  C1    0.020
 9HI  plan-1  C31   0.020
 9HI  plan-1  C12   0.020
 9HI  plan-1  C27   0.020
 9HI  plan-2  C5    0.020
 9HI  plan-2  C15   0.020
 9HI  plan-2  C21   0.020
 9HI  plan-2  C24   0.020
 9HI  plan-2  C27   0.020
 9HI  plan-2  C30   0.020
 9HI  plan-2  C18   0.020
 9HI  plan-2  F1    0.020
 9HI  plan-2  H15   0.020
 9HI  plan-2  H21   0.020
 9HI  plan-2  H24   0.020
 9HI  plan-2  H18   0.020
 9HI  plan-3  C17   0.020
 9HI  plan-3  C20   0.020
 9HI  plan-3  C26   0.020
 9HI  plan-3  C29   0.020
 9HI  plan-3  C23   0.020
 9HI  plan-3  C32   0.020
 9HI  plan-3  H17   0.020
 9HI  plan-3  H20   0.020
 9HI  plan-3  H26   0.020
 9HI  plan-3  H23   0.020
 9HI  plan-3  N2    0.020
 9HI  plan-3  C3    0.020
 9HI  plan-4  C22   0.020
 9HI  plan-4  C28   0.020
 9HI  plan-4  C1    0.020
 9HI  plan-4  C31   0.020
 9HI  plan-4  C25   0.020
 9HI  plan-4  C16   0.020
 9HI  plan-4  C19   0.020
 9HI  plan-4  H22   0.020
 9HI  plan-4  H25   0.020
 9HI  plan-4  H16   0.020
 9HI  plan-4  H19   0.020
 9HI  plan-4  F2    0.020
 9HI  plan-5  N3    0.020
 9HI  plan-5  O5    0.020
 9HI  plan-5  C29   0.020
 9HI  plan-5  HN3   0.020
 9HI  plan-5  HN3A  0.020
 9HI  plan-5  C3    0.020
 9HI  plan-6  C32   0.020
 9HI  plan-6  S1    0.020
 9HI  plan-6  HN2   0.020
 9HI  plan-6  N2    0.020
 9HI  plan-7  C35   0.020
 9HI  plan-7  C36   0.020
 9HI  plan-7  O6    0.020
 9HI  plan-7  O7    0.020
 9HI  plan-7  HO7   0.020

