# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 23:05:01 2021
#   Inital geometry file: a 186 line input string
#   Ligand name: (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-(1-methylethyl)-3-phenyl-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(c3ccccc3)c1C(=O)Nc4ccccc4O
#
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
 3HI  3HI  '(3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid'  ligand  77  42  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3HI
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
 3HI  N1    N  NR5   0  -0.527  48.0499  14.4777  23.2827
 3HI  C5    C  CR5   0   0.288  49.2039  13.7775  23.0267
 3HI  C6    C  CH1   0  -0.364  47.0427  16.7527  22.9664
 3HI  C7    C  CH2   0  -0.328  46.8830  13.8769  23.9102
 3HI  C8    C  CH2   0  -0.473  45.8433  13.4224  22.8883
 3HI  C10   C  CH2   0  -0.483  43.8979  11.8611  22.4245
 3HI  C13   C  CH3   0  -0.651  46.2847  17.0073  21.6609
 3HI  C15   C  CR16  0  -0.401  50.1695  10.5936  24.8045
 3HI  C17   C  CR16  0  -0.265  52.9979  17.9652  20.4127
 3HI  C20   C  CR16  0  -0.288  53.7593  18.9255  19.7642
 3HI  C21   C  CR16  0  -0.258  48.7758  11.3756  22.5327
 3HI  C22   C  CR16  0  -0.239  52.8648  14.0576  19.9174
 3HI  C24   C  CR16  0  -0.394  48.8869  10.0271  22.8335
 3HI  C26   C  CR6   0   0.320  51.8372  19.6868  21.6390
 3HI  C28   C  CR16  0  -0.270  53.8735  13.5616  20.7343
 3HI  O7    O  O     0  -0.452  45.1168   9.7092  18.8648
 3HI  O6    O  OH1   0  -0.589  42.9845   9.6288  18.2260
 3HI  C35   C  CH2   0  -0.600  43.4210  10.6480  20.2961
 3HI  C11   C  CH1   0   0.030  44.5173  11.1257  21.2444
 3HI  O3    O  OH1   0  -0.672  45.2829  10.0519  21.7465
 3HI  C9    C  CH1   0   0.067  44.8996  12.3776  23.4572
 3HI  O4    O  OH1   0  -0.680  44.2230  12.9842  24.5449
 3HI  C27   C  CR6   0  -0.001  49.3463  12.3479  23.3529
 3HI  C30   C  CR6   0   0.524  49.5867   9.6622  23.9673
 3HI  F1    F  F     0  -0.313  49.7031   8.3594  24.2658
 3HI  C18   C  CR16  0  -0.260  50.0399  11.9384  24.4901
 3HI  C12   C  CR5   0   0.409  48.1466  15.7476  22.7936
 3HI  C14   C  CH3   0  -0.656  47.5297  18.0602  23.5928
 3HI  C2    C  CR5   0  -0.181  49.4043  15.8661  22.2256
 3HI  C1    C  CR5   0   0.003  50.0751  14.6158  22.3779
 3HI  C31   C  CR6   0  -0.004  51.3866  14.2465  21.8258
 3HI  C25   C  CR16  0  -0.317  51.6337  14.3952  20.4591
 3HI  C19   C  CR16  0  -0.237  53.6403  13.4093  22.0941
 3HI  C16   C  CR16  0  -0.300  52.4083  13.7521  22.6358
 3HI  C3    C  C     0   0.399  49.9852  17.0638  21.5938
 3HI  O1    O  O     0  -0.454  49.4053  17.7574  20.7739
 3HI  N2    N  NH1   0  -0.740  51.2495  17.3663  22.0093
 3HI  C32   C  CR6   0   0.192  52.0373  18.3357  21.3433
 3HI  C23   C  CR16  0  -0.350  52.5908  20.6526  20.9781
 3HI  C29   C  CR16  0  -0.243  53.5422  20.2690  20.0462
 3HI  H6    H  HCH1  0   0.256  46.3248  16.3264  23.6707
 3HI  H7    H  HCH2  0   0.270  47.2354  13.0205  24.4842
 3HI  H7A   H  HCH2  0   0.277  46.4555  14.5730  24.6291
 3HI  H8    H  HCH2  0   0.244  45.2695  14.2773  22.5169
 3HI  H8A   H  HCH2  0   0.250  46.3626  13.0044  22.0251
 3HI  H10   H  HCH2  0   0.235  43.3128  12.7031  22.0426
 3HI  H10A  H  HCH2  0   0.235  43.1931  11.1886  22.9278
 3HI  H13   H  HCH3  0   0.227  45.4234  17.6503  21.8478
 3HI  H13A  H  HCH3  0   0.239  46.9240  17.4944  20.9278
 3HI  H13B  H  HCH3  0   0.228  45.9175  16.0781  21.2242
 3HI  H15   H  HCR6  0   0.282  50.7086  10.2783  25.6882
 3HI  H17   H  HCR6  0   0.271  53.1403  16.9123  20.2014
 3HI  H20   H  HCR6  0   0.256  54.5077  18.6300  19.0415
 3HI  H21   H  HCR6  0   0.260  48.2407  11.6724  21.6403
 3HI  H22   H  HCR6  0   0.258  53.0350  14.1782  18.8551
 3HI  H24   H  HCR6  0   0.279  48.4411   9.2755  22.1958
 3HI  H28   H  HCR6  0   0.256  54.8347  13.2957  20.3139
 3HI  HO6   H  HOH1  0   0.482  43.3546   9.1748  17.4539
 3HI  H35   H  HCH2  0   0.285  42.8109  11.4963  19.9727
 3HI  H35A  H  HCH2  0   0.286  42.7387   9.9638  20.8121
 3HI  H11   H  HCH1  0   0.215  45.1550  11.8263  20.6883
 3HI  HO3   H  HOH1  0   0.448  45.7619   9.6674  21.0052
 3HI  H9    H  HCH1  0   0.212  45.5043  11.5331  23.8146
 3HI  HO4   H  HOH1  0   0.450  43.7284  12.3039  25.0123
 3HI  H18   H  HCR6  0   0.267  50.4808  12.6782  25.1457
 3HI  H14   H  HCH3  0   0.234  48.0745  17.8797  24.5197
 3HI  H14A  H  HCH3  0   0.220  48.1703  18.6244  22.9159
 3HI  H14B  H  HCH3  0   0.238  46.6756  18.6966  23.8294
 3HI  H25   H  HCR6  0   0.249  50.8489  14.7717  19.8137
 3HI  H19   H  HCR6  0   0.255  54.4226  13.0300  22.7391
 3HI  H16   H  HCR6  0   0.244  52.2445  13.6483  23.7005
 3HI  HN2   H  HNH1  0   0.415  51.7121  16.7348  22.6465
 3HI  HO2   H  HOH1  0   0.467  50.6069  19.3155  23.0348
 3HI  H23   H  HCR6  0   0.266  52.4320  21.6991  21.2060
 3HI  H29   H  HCR6  0   0.261  54.1259  21.0284  19.5424
 3HI  O2    O  OH1   0  -0.618  50.9369  20.0862  22.5548
 3HI  C36   C  C     0   0.559  43.9511   9.9539  19.0726

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
 3HI  C12  N1    aromatic  1.364  0.020  1.364
 3HI  C5   N1    aromatic  1.374  0.020  1.374
 3HI  N1   C7    single    1.455  0.020  1.455
 3HI  C1   C5    aromatic  1.372  0.020  1.372
 3HI  C5   C27   single    1.473  0.020  1.473
 3HI  C13  C6    single    1.531  0.020  1.531
 3HI  C12  C6    single    1.503  0.020  1.503
 3HI  C6   C14   single    1.529  0.020  1.529
 3HI  C6   H6    single    0.970  0.020  1.090
 3HI  C8   C7    single    1.527  0.020  1.527
 3HI  C7   H7    single    0.970  0.020  1.090
 3HI  C7   H7A   single    0.970  0.020  1.090
 3HI  C8   C9    single    1.518  0.020  1.518
 3HI  C8   H8    single    0.970  0.020  1.090
 3HI  C8   H8A   single    0.970  0.020  1.090
 3HI  C11  C10   single    1.522  0.020  1.522
 3HI  C10  C9    single    1.529  0.020  1.529
 3HI  C10  H10   single    0.970  0.020  1.090
 3HI  C10  H10A  single    0.970  0.020  1.090
 3HI  C13  H13   single    0.970  0.020  1.090
 3HI  C13  H13A  single    0.970  0.020  1.090
 3HI  C13  H13B  single    0.970  0.020  1.090
 3HI  C30  C15   aromatic  1.381  0.020  1.381
 3HI  C18  C15   aromatic  1.387  0.020  1.387
 3HI  C15  H15   single    0.930  0.020  1.080
 3HI  C20  C17   aromatic  1.386  0.020  1.386
 3HI  C17  C32   aromatic  1.388  0.020  1.388
 3HI  C17  H17   single    0.930  0.020  1.080
 3HI  C20  C29   aromatic  1.390  0.020  1.390
 3HI  C20  H20   single    0.930  0.020  1.080
 3HI  C21  C24   aromatic  1.386  0.020  1.386
 3HI  C21  C27   aromatic  1.394  0.020  1.394
 3HI  C21  H21   single    0.930  0.020  1.080
 3HI  C22  C25   aromatic  1.387  0.020  1.387
 3HI  C22  C28   aromatic  1.390  0.020  1.390
 3HI  C22  H22   single    0.930  0.020  1.080
 3HI  C24  C30   aromatic  1.381  0.020  1.381
 3HI  C24  H24   single    0.930  0.020  1.080
 3HI  C32  C26   aromatic  1.397  0.020  1.397
 3HI  C23  C26   aromatic  1.392  0.020  1.392
 3HI  C26  O2    single    1.345  0.020  1.345
 3HI  C28  C19   aromatic  1.388  0.020  1.388
 3HI  C28  H28   single    0.930  0.020  1.080
 3HI  O7   C36   double    1.209  0.020  1.209
 3HI  C36  O6    single    1.325  0.020  1.325
 3HI  C36  C35   single    1.503  0.020  1.503
 3HI  O6   HO6   single    0.850  0.020  0.980
 3HI  C35  C11   single    1.526  0.020  1.526
 3HI  C35  H35   single    0.970  0.020  1.090
 3HI  C35  H35A  single    0.970  0.020  1.090
 3HI  C11  O3    single    1.411  0.020  1.411
 3HI  C11  H11   single    0.970  0.020  1.090
 3HI  O3   HO3   single    0.850  0.020  0.980
 3HI  C9   O4    single    1.417  0.020  1.417
 3HI  C9   H9    single    0.970  0.020  1.090
 3HI  O4   HO4   single    0.850  0.020  0.980
 3HI  C27  C18   aromatic  1.394  0.020  1.394
 3HI  C30  F1    single    1.342  0.020  1.342
 3HI  C18  H18   single    0.930  0.020  1.080
 3HI  C2   C12   aromatic  1.385  0.020  1.385
 3HI  C14  H14   single    0.970  0.020  1.090
 3HI  C14  H14A  single    0.970  0.020  1.090
 3HI  C14  H14B  single    0.970  0.020  1.090
 3HI  C3   C2    single    1.474  0.020  1.474
 3HI  C2   C1    aromatic  1.427  0.020  1.427
 3HI  C31  C1    single    1.470  0.020  1.470
 3HI  C25  C31   aromatic  1.397  0.020  1.397
 3HI  C31  C16   aromatic  1.394  0.020  1.394
 3HI  C25  H25   single    0.930  0.020  1.080
 3HI  C19  C16   aromatic  1.389  0.020  1.389
 3HI  C19  H19   single    0.930  0.020  1.080
 3HI  C16  H16   single    0.930  0.020  1.080
 3HI  O1   C3    double    1.220  0.020  1.220
 3HI  C3   N2    single    1.365  0.020  1.365
 3HI  C32  N2    single    1.416  0.020  1.416
 3HI  N2   HN2   single    0.860  0.020  1.020
 3HI  O2   HO2   single    0.850  0.020  0.980
 3HI  C29  C23   aromatic  1.386  0.020  1.386
 3HI  C23  H23   single    0.930  0.020  1.080
 3HI  C29  H29   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
 3HI  C12   N1   C7    126.58  3.000
 3HI  C7    N1   C5    122.93  3.000
 3HI  C12   N1   C5    110.36  3.000
 3HI  C1    C5   C27   129.50  3.000
 3HI  C27   C5   N1    122.31  3.000
 3HI  C1    C5   N1    108.07  3.000
 3HI  H6    C6   C14   106.19  3.000
 3HI  H6    C6   C12   107.21  3.000
 3HI  C14   C6   C12   112.64  3.000
 3HI  H6    C6   C13   106.82  3.000
 3HI  C14   C6   C13   111.39  3.000
 3HI  C12   C6   C13   112.13  3.000
 3HI  H7A   C7   H7    106.37  3.000
 3HI  H7A   C7   C8    111.41  3.000
 3HI  H7    C7   C8    109.80  3.000
 3HI  H7A   C7   N1    109.62  3.000
 3HI  H7    C7   N1    107.01  3.000
 3HI  C8    C7   N1    112.36  3.000
 3HI  H8A   C8   H8    106.28  3.000
 3HI  H8A   C8   C9    109.19  3.000
 3HI  H8    C8   C9    109.80  3.000
 3HI  H8A   C8   C7    108.63  3.000
 3HI  H8    C8   C7    110.58  3.000
 3HI  C9    C8   C7    112.16  3.000
 3HI  H10A  C10  H10   106.77  3.000
 3HI  H10A  C10  C9    108.56  3.000
 3HI  H10   C10  C9    109.04  3.000
 3HI  H10A  C10  C11   108.73  3.000
 3HI  H10   C10  C11   108.59  3.000
 3HI  C9    C10  C11   114.86  3.000
 3HI  H13B  C13  H13A  108.03  3.000
 3HI  H13B  C13  H13   107.75  3.000
 3HI  H13A  C13  H13   108.39  3.000
 3HI  H13B  C13  C6    111.51  3.000
 3HI  H13A  C13  C6    110.99  3.000
 3HI  H13   C13  C6    110.04  3.000
 3HI  H15   C15  C18   120.94  3.000
 3HI  H15   C15  C30   120.58  3.000
 3HI  C18   C15  C30   118.48  3.000
 3HI  H17   C17  C32   118.76  3.000
 3HI  H17   C17  C20   120.65  3.000
 3HI  C32   C17  C20   120.58  3.000
 3HI  H20   C20  C29   120.52  3.000
 3HI  H20   C20  C17   120.21  3.000
 3HI  C29   C20  C17   119.27  3.000
 3HI  H21   C21  C27   119.76  3.000
 3HI  H21   C21  C24   119.04  3.000
 3HI  C27   C21  C24   121.20  3.000
 3HI  H22   C22  C25   119.72  3.000
 3HI  H22   C22  C28   120.17  3.000
 3HI  C25   C22  C28   120.11  3.000
 3HI  H24   C24  C30   120.60  3.000
 3HI  H24   C24  C21   120.99  3.000
 3HI  C30   C24  C21   118.41  3.000
 3HI  C23   C26  O2    118.66  3.000
 3HI  O2    C26  C32   121.81  3.000
 3HI  C23   C26  C32   119.53  3.000
 3HI  H28   C28  C19   120.19  3.000
 3HI  H28   C28  C22   120.27  3.000
 3HI  C19   C28  C22   119.55  3.000
 3HI  HO6   O6   C36   110.20  3.000
 3HI  H35A  C35  H35   106.04  3.000
 3HI  H35A  C35  C11   110.50  3.000
 3HI  H35   C35  C11   109.98  3.000
 3HI  H35A  C35  C36   108.34  3.000
 3HI  H35   C35  C36   108.31  3.000
 3HI  C11   C35  C36   113.38  3.000
 3HI  H11   C11  O3    110.52  3.000
 3HI  H11   C11  C35   107.58  3.000
 3HI  O3    C11  C35   111.88  3.000
 3HI  H11   C11  C10   108.70  3.000
 3HI  O3    C11  C10   108.21  3.000
 3HI  C35   C11  C10   109.91  3.000
 3HI  HO3   O3   C11   107.45  3.000
 3HI  H9    C9   O4    110.01  3.000
 3HI  H9    C9   C10   108.71  3.000
 3HI  O4    C9   C10   110.50  3.000
 3HI  H9    C9   C8    107.98  3.000
 3HI  O4    C9   C8    106.84  3.000
 3HI  C10   C9   C8    112.75  3.000
 3HI  HO4   O4   C9    108.40  3.000
 3HI  C18   C27  C21   118.61  3.000
 3HI  C18   C27  C5    120.93  3.000
 3HI  C21   C27  C5    120.46  3.000
 3HI  F1    C30  C24   118.89  3.000
 3HI  F1    C30  C15   118.90  3.000
 3HI  C24   C30  C15   122.21  3.000
 3HI  H18   C18  C27   119.75  3.000
 3HI  H18   C18  C15   119.16  3.000
 3HI  C27   C18  C15   121.09  3.000
 3HI  C2    C12  C6    131.07  3.000
 3HI  C2    C12  N1    106.92  3.000
 3HI  C6    C12  N1    121.95  3.000
 3HI  H14B  C14  H14A  107.03  3.000
 3HI  H14B  C14  H14   107.66  3.000
 3HI  H14A  C14  H14   108.67  3.000
 3HI  H14B  C14  C6    109.77  3.000
 3HI  H14A  C14  C6    112.06  3.000
 3HI  H14   C14  C6    111.46  3.000
 3HI  C3    C2   C1    124.93  3.000
 3HI  C1    C2   C12   107.95  3.000
 3HI  C3    C2   C12   127.11  3.000
 3HI  C31   C1   C2    126.82  3.000
 3HI  C31   C1   C5    126.20  3.000
 3HI  C2    C1   C5    106.69  3.000
 3HI  C16   C31  C25   118.45  3.000
 3HI  C16   C31  C1    121.64  3.000
 3HI  C25   C31  C1    119.90  3.000
 3HI  H25   C25  C31   119.45  3.000
 3HI  H25   C25  C22   119.66  3.000
 3HI  C31   C25  C22   120.89  3.000
 3HI  H19   C19  C16   119.68  3.000
 3HI  H19   C19  C28   120.05  3.000
 3HI  C16   C19  C28   120.27  3.000
 3HI  H16   C16  C19   119.62  3.000
 3HI  H16   C16  C31   119.64  3.000
 3HI  C19   C16  C31   120.73  3.000
 3HI  N2    C3   O1    121.25  3.000
 3HI  N2    C3   C2    114.51  3.000
 3HI  O1    C3   C2    124.24  3.000
 3HI  HN2   N2   C32   118.06  3.000
 3HI  HN2   N2   C3    118.56  3.000
 3HI  C32   N2   C3    121.60  3.000
 3HI  N2    C32  C26   118.87  3.000
 3HI  N2    C32  C17   121.19  3.000
 3HI  C26   C32  C17   119.94  3.000
 3HI  H23   C23  C29   120.64  3.000
 3HI  H23   C23  C26   119.43  3.000
 3HI  C29   C23  C26   119.93  3.000
 3HI  H29   C29  C23   119.28  3.000
 3HI  H29   C29  C20   119.98  3.000
 3HI  C23   C29  C20   120.74  3.000
 3HI  HO2   O2   C26   109.28  3.000
 3HI  C35   C36  O6    112.08  3.000
 3HI  C35   C36  O7    124.98  3.000
 3HI  O6    C36  O7    122.94  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
 3HI  CONST_01  C1   C2   C12  N1      0.00   0.0  0
 3HI  CONST_02  C2   C1   C5   N1      0.00   0.0  0
 3HI  CONST_03  C31  C1   C5   N1    180.00   0.0  0
 3HI  CONST_06  C2   C12  N1   C5      0.00   0.0  0
 3HI  CONST_07  C12  C2   C1   C5      0.00   0.0  0
 3HI  CONST_10  C24  C21  C27  C5    180.00   0.0  0
 3HI  CONST_11  C15  C18  C27  C5    180.00   0.0  0
 3HI  CONST_12  C21  C24  C30  C15     0.00   0.0  0
 3HI  CONST_13  C21  C27  C18  C15     0.00   0.0  0
 3HI  CONST_14  C23  C29  C20  C17     0.00   0.0  0
 3HI  CONST_15  C23  C26  C32  C17     0.00   0.0  0
 3HI  CONST_16  C26  C32  C17  C20     0.00   0.0  0
 3HI  CONST_17  C26  C23  C29  C20     0.00   0.0  0
 3HI  CONST_19  C1   C31  C25  C22   180.00   0.0  0
 3HI  CONST_20  C16  C31  C25  C22     0.00   0.0  0
 3HI  CONST_21  C16  C19  C28  C22     0.00   0.0  0
 3HI  CONST_22  C18  C27  C21  C24     0.00   0.0  0
 3HI  CONST_23  C18  C15  C30  C24     0.00   0.0  0
 3HI  CONST_24  C31  C25  C22  C28     0.00   0.0  0
 3HI  CONST_25  C31  C16  C19  C28     0.00   0.0  0
 3HI  CONST_26  C12  N1   C5   C27   180.00   0.0  0
 3HI  CONST_27  C2   C1   C5   C27   180.00   0.0  0
 3HI  CONST_28  C31  C1   C5   C27     0.00   0.0  0
 3HI  CONST_29  C30  C24  C21  C27     0.00   0.0  0
 3HI  CONST_30  C30  C15  C18  C27     0.00   0.0  0
 3HI  CONST_32  C1   C5   N1   C12     0.00   0.0  0
 3HI  CONST_33  C31  C1   C2   C12   180.00   0.0  0
 3HI  CONST_36  C19  C16  C31  C1    180.00   0.0  0
 3HI  CONST_37  C19  C28  C22  C25     0.00   0.0  0
 3HI  CONST_38  C19  C16  C31  C25     0.00   0.0  0
 3HI  CONST_39  C29  C20  C17  C32     0.00   0.0  0
 3HI  CONST_40  C29  C23  C26  C32     0.00   0.0  0
 3HI  CONST_41  C3   C2   C12  N1    180.00   0.0  0
 3HI  CONST_42  C6   C12  N1   C5    180.00   0.0  0
 3HI  CONST_43  C3   C2   C1   C5    180.00   0.0  0
 3HI  CONST_44  C1   C2   C12  C6    180.00   0.0  0
 3HI  CONST_45  C2   C12  N1   C7    180.00   0.0  0
 3HI  CONST_46  C1   C5   N1   C7    180.00   0.0  0
 3HI  CONST_47  C27  C5   N1   C7      0.00   0.0  0
 3HI  CONST_48  O2   C26  C32  C17   180.00   0.0  0
 3HI  CONST_49  N2   C32  C17  C20   180.00   0.0  0
 3HI  CONST_50  F1   C30  C24  C21   180.00   0.0  0
 3HI  CONST_51  C18  C15  C30  F1    180.00   0.0  0
 3HI  CONST_52  C3   C2   C1   C31     0.00   0.0  0
 3HI  CONST_53  C23  C26  C32  N2    180.00   0.0  0
 3HI  CONST_54  C29  C23  C26  O2    180.00   0.0  0
 3HI  CONST_55  H21  C21  C27  C5      0.00   0.0  0
 3HI  CONST_56  H18  C18  C27  C5      0.00   0.0  0
 3HI  CONST_57  H24  C24  C30  C15   180.00   0.0  0
 3HI  CONST_58  H29  C29  C20  C17   180.00   0.0  0
 3HI  CONST_59  H23  C23  C29  C20   180.00   0.0  0
 3HI  CONST_60  H19  C19  C28  C22   180.00   0.0  0
 3HI  CONST_61  H15  C15  C30  C24   180.00   0.0  0
 3HI  CONST_62  H17  C17  C32  C26   180.00   0.0  0
 3HI  CONST_63  H25  C25  C22  C28   180.00   0.0  0
 3HI  CONST_64  H16  C16  C19  C28   180.00   0.0  0
 3HI  CONST_65  H22  C22  C25  C31   180.00   0.0  0
 3HI  CONST_66  H28  C28  C22  C25   180.00   0.0  0
 3HI  CONST_67  H20  C20  C17  C32   180.00   0.0  0
 3HI  CONST_68  C32  N2   C3   C2    180.00   0.0  0
 3HI  CONST_72  C32  N2   C3   O1      0.00   0.0  0
 3HI  CONST_73  HO6  O6   C36  O7      0.00   0.0  0
 3HI  Var_01    C13  C6   C12  N1   -106.72  30.0  2
 3HI  Var_02    C8   C7   N1   C5    -96.56  30.0  2
 3HI  Var_03    O1   C3   C2   C12   -47.32  30.0  2
 3HI  Var_04    C9   C8   C7   N1    159.22  30.0  1
 3HI  Var_05    H13  C13  C6   C12   173.51  30.0  3
 3HI  Var_06    H14  C14  C6   C12   -52.67  30.0  3
 3HI  Var_07    C11  C35  C36  O7      4.25  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
 3HI  chir_01  C11  C10  C35  O3   positiv
 3HI  chir_02  C9   O4   C8   C10  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
 3HI  plan-1  N1   0.020
 3HI  plan-1  C5   0.020
 3HI  plan-1  C6   0.020
 3HI  plan-1  C7   0.020
 3HI  plan-1  C27  0.020
 3HI  plan-1  C12  0.020
 3HI  plan-1  C2   0.020
 3HI  plan-1  C1   0.020
 3HI  plan-1  C31  0.020
 3HI  plan-1  C3   0.020
 3HI  plan-2  C17  0.020
 3HI  plan-2  C20  0.020
 3HI  plan-2  C26  0.020
 3HI  plan-2  N2   0.020
 3HI  plan-2  C32  0.020
 3HI  plan-2  C23  0.020
 3HI  plan-2  C29  0.020
 3HI  plan-2  H17  0.020
 3HI  plan-2  H20  0.020
 3HI  plan-2  H23  0.020
 3HI  plan-2  H29  0.020
 3HI  plan-2  O2   0.020
 3HI  plan-3  C22  0.020
 3HI  plan-3  C28  0.020
 3HI  plan-3  C1   0.020
 3HI  plan-3  C31  0.020
 3HI  plan-3  C25  0.020
 3HI  plan-3  C19  0.020
 3HI  plan-3  C16  0.020
 3HI  plan-3  H22  0.020
 3HI  plan-3  H28  0.020
 3HI  plan-3  H25  0.020
 3HI  plan-3  H19  0.020
 3HI  plan-3  H16  0.020
 3HI  plan-4  C5   0.020
 3HI  plan-4  C15  0.020
 3HI  plan-4  C21  0.020
 3HI  plan-4  C24  0.020
 3HI  plan-4  C27  0.020
 3HI  plan-4  C30  0.020
 3HI  plan-4  F1   0.020
 3HI  plan-4  C18  0.020
 3HI  plan-4  H15  0.020
 3HI  plan-4  H21  0.020
 3HI  plan-4  H24  0.020
 3HI  plan-4  H18  0.020
 3HI  plan-5  C2   0.020
 3HI  plan-5  C3   0.020
 3HI  plan-5  O1   0.020
 3HI  plan-5  N2   0.020
 3HI  plan-5  C32  0.020
 3HI  plan-5  HN2  0.020
 3HI  plan-6  O7   0.020
 3HI  plan-6  O6   0.020
 3HI  plan-6  C35  0.020
 3HI  plan-6  HO6  0.020
 3HI  plan-6  C36  0.020

