# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 05:16:06 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: methyl [(4S)-4-{(3R)-1-[(3S)-4-amino-3-hydroxybutanoyl]piperidin-3-yl}-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxybutyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cccc(c1)c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]3CCCN(C3)C(=O)C[C@H](O)CN
#
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
 9JD  9JD  'methyl [(4S)-4-{(3R)-1-[(3S)-4-amino-3-hydroxybutanoyl]piperidin-3-yl}-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxybutyl]carbamate'  ligand  78  38  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9JD
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
 9JD  C10  C  CR6   0   0.547   1.1490  -1.8354   2.9499
 9JD  C12  C  CR16  0  -0.421   1.5526  -1.0732   4.0228
 9JD  C13  C  CR16  0  -0.238   1.6329   0.2963   3.8355
 9JD  C14  C  CR16  0  -0.306   1.3051   0.8484   2.6103
 9JD  C15  C  CR6   0   0.107   0.8795   0.0709   1.5292
 9JD  C16  C  CT    0   0.168   0.5003   0.8044   0.2444
 9JD  C18  C  CH2   0  -0.459   1.5651   1.8526  -0.1323
 9JD  C19  C  CH2   0  -0.461   2.9567   1.2666  -0.3342
 9JD  N21  N  NH1   0  -0.668   5.2604   1.7557  -0.9488
 9JD  O23  O  O     0  -0.526   6.1707   3.5230  -2.0423
 9JD  O24  O  O2    0  -0.483   7.4175   1.7450  -1.4382
 9JD  C01  C  CH3   0  -0.656   2.7324  -5.7812  -1.4784
 9JD  C03  C  CR6   0   0.139   1.1530  -3.8616  -1.0818
 9JD  C04  C  CR16  0  -0.320  -0.1467  -4.3652  -1.1418
 9JD  C05  C  CR16  0  -0.234  -1.1293  -3.8773  -0.2951
 9JD  C06  C  CR16  0  -0.312  -0.8307  -2.8758   0.6206
 9JD  C07  C  CR6   0   0.138   0.4501  -2.3441   0.6761
 9JD  C08  C  CR16  0  -0.325   1.4334  -2.8571  -0.1645
 9JD  C09  C  CR6   0  -0.230   0.8105  -1.3222   1.6993
 9JD  F11  F  F     0  -0.307   1.0874  -3.1683   3.1167
 9JD  O17  O  OH1   0  -0.651   0.4394  -0.1473  -0.7909
 9JD  C20  C  CH2   0  -0.232   3.9368   2.3259  -0.8107
 9JD  C22  C  C     0   0.748   6.2718   2.4325  -1.5153
 9JD  C25  C  CH3   0  -0.414   8.5690   2.3499  -2.0136
 9JD  C26  C  CH1   0  -0.240  -0.8990   1.4780   0.3625
 9JD  C28  C  CH2   0  -0.466  -1.0364   2.6344   1.3533
 9JD  C29  C  CH2   0  -0.422  -2.4458   3.2172   1.2998
 9JD  C30  C  CH2   0  -0.315  -3.4956   2.1385   1.5219
 9JD  N31  N  NT    0  -0.463  -3.3087   1.0548   0.5749
 9JD  C32  C  CH2   0  -0.291  -1.9931   0.4453   0.6484
 9JD  C33  C  C     0   0.575  -4.2208   0.6222  -0.3245
 9JD  O34  O  O     0  -0.500  -3.9892  -0.3113  -1.0822
 9JD  C35  C  CH2   0  -0.630  -5.5703   1.3198  -0.3327
 9JD  C36  C  CH1   0   0.037  -6.4785   0.8706  -1.4717
 9JD  O38  O  OH1   0  -0.663  -5.9822   1.2817  -2.7250
 9JD  C39  C  CH2   0  -0.302  -7.9012   1.3603  -1.2164
 9JD  N40  N  NH2   0  -0.796  -8.8087   0.9493  -2.2729
 9JD  H1   H  HCR6  0   0.276   1.8074  -1.5370   4.9665
 9JD  H2   H  HCR6  0   0.266   1.9577   0.9345   4.6462
 9JD  H3   H  HCR6  0   0.263   1.3980   1.9188   2.4989
 9JD  H4   H  HCH2  0   0.239   1.2316   2.3325  -1.0599
 9JD  H5   H  HCH2  0   0.236   1.6171   2.6530   0.6071
 9JD  H6   H  HCH2  0   0.234   3.3160   0.8403   0.6075
 9JD  H7   H  HCH2  0   0.240   2.9197   0.4499  -1.0578
 9JD  H8   H  HNH1  0   0.398   5.4666   0.9023  -0.4542
 9JD  H9   H  HCH3  0   0.230   3.5224  -6.1633  -2.1259
 9JD  H10  H  HCH3  0   0.224   3.1335  -5.7112  -0.4664
 9JD  H11  H  HCH3  0   0.225   1.9269  -6.5166  -1.4673
 9JD  H12  H  HCH2  0   0.237   3.0688  -3.7220  -2.0128
 9JD  H13  H  HCH2  0   0.237   1.8561  -4.5239  -2.9878
 9JD  H14  H  HCR6  0   0.241  -0.3856  -5.1475  -1.8538
 9JD  H15  H  HCR6  0   0.247  -2.1341  -4.2775  -0.3446
 9JD  H16  H  HCR6  0   0.244  -1.6008  -2.5030   1.2842
 9JD  H17  H  HCR6  0   0.229   2.4388  -2.4545  -0.1107
 9JD  H18  H  HOH1  0   0.447   0.1311   0.3001  -1.5873
 9JD  H19  H  HCH2  0   0.235   3.6114   2.7240  -1.7741
 9JD  H20  H  HCH2  0   0.226   3.9500   3.1646  -0.1061
 9JD  H21  H  HCH3  0   0.232   8.8175   3.2931  -1.5266
 9JD  H22  H  HCH3  0   0.246   9.3829   1.6470  -1.8587
 9JD  H23  H  HCH3  0   0.232   8.4460   2.5219  -3.0829
 9JD  H24  H  HCH1  0   0.232  -1.1005   1.8929  -0.6367
 9JD  H25  H  HCH2  0   0.230  -0.8402   2.2828   2.3705
 9JD  H26  H  HCH2  0   0.247  -0.3135   3.4254   1.1459
 9JD  H27  H  HCH2  0   0.242  -2.5605   3.9923   2.0600
 9JD  H28  H  HCH2  0   0.226  -2.6183   3.6895   0.3282
 9JD  H29  H  HCH2  0   0.238  -3.3993   1.7334   2.5358
 9JD  H30  H  HCH2  0   0.272  -4.4951   2.5563   1.4475
 9JD  H31  H  HCH2  0   0.277  -1.9504  -0.3825  -0.0512
 9JD  H32  H  HCH2  0   0.233  -1.8582   0.0361   1.6568
 9JD  H33  H  HCH2  0   0.270  -6.0605   1.1308   0.6276
 9JD  H34  H  HCH2  0   0.263  -5.4417   2.4050  -0.3916
 9JD  H35  H  HCH1  0   0.222  -6.4955  -0.2230  -1.5041
 9JD  H36  H  HOH1  0   0.438  -6.1477   2.2256  -2.8198
 9JD  H37  H  HCH2  0   0.201  -8.2010   1.0134  -0.2174
 9JD  H38  H  HCH2  0   0.216  -7.9017   2.4553  -1.1692
 9JD  H39  H  HNH2  0   0.338  -8.9298  -0.0558  -2.2385
 9JD  H40  H  HNH2  0   0.348  -9.7250   1.3381  -2.0914
 9JD  C02  C  CH2   0  -0.504   2.2327  -4.4230  -1.9668

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
 9JD  N40  C39  single    1.452  0.020  1.452
 9JD  C39  C36  single    1.526  0.020  1.526
 9JD  C01  C02  single    1.527  0.020  1.527
 9JD  C36  O38  single    1.409  0.020  1.409
 9JD  C36  C35  single    1.524  0.020  1.524
 9JD  C02  C03  single    1.505  0.020  1.505
 9JD  C04  C03  aromatic  1.395  0.020  1.395
 9JD  C04  C05  aromatic  1.386  0.020  1.386
 9JD  C35  C33  single    1.519  0.020  1.519
 9JD  C03  C08  aromatic  1.389  0.020  1.389
 9JD  O34  C33  double    1.224  0.020  1.224
 9JD  C05  C06  aromatic  1.390  0.020  1.390
 9JD  C33  N31  single    1.352  0.020  1.352
 9JD  C08  C07  aromatic  1.392  0.020  1.392
 9JD  C06  C07  aromatic  1.388  0.020  1.388
 9JD  N31  C30  single    1.451  0.020  1.451
 9JD  N31  C32  single    1.452  0.020  1.452
 9JD  N21  C20  single    1.448  0.020  1.448
 9JD  N21  C22  single    1.342  0.020  1.342
 9JD  C07  C09  single    1.490  0.020  1.490
 9JD  C20  C19  single    1.520  0.020  1.520
 9JD  O24  C22  single    1.338  0.020  1.338
 9JD  O24  C25  single    1.422  0.020  1.422
 9JD  C22  O23  double    1.215  0.020  1.215
 9JD  C30  C29  single    1.522  0.020  1.522
 9JD  C32  C26  single    1.531  0.020  1.531
 9JD  C18  C19  single    1.523  0.020  1.523
 9JD  C18  C16  single    1.541  0.020  1.541
 9JD  C26  C16  single    1.557  0.020  1.557
 9JD  C26  C28  single    1.529  0.020  1.529
 9JD  C29  C28  single    1.526  0.020  1.526
 9JD  F11  C10  single    1.345  0.020  1.345
 9JD  C09  C10  aromatic  1.393  0.020  1.393
 9JD  C09  C15  aromatic  1.405  0.020  1.405
 9JD  C16  C15  single    1.527  0.020  1.527
 9JD  C16  O17  single    1.408  0.020  1.408
 9JD  C10  C12  aromatic  1.377  0.020  1.377
 9JD  C15  C14  aromatic  1.398  0.020  1.398
 9JD  C12  C13  aromatic  1.385  0.020  1.385
 9JD  C14  C13  aromatic  1.383  0.020  1.383
 9JD  C12  H1   single    0.930  0.020  1.080
 9JD  C13  H2   single    0.930  0.020  1.080
 9JD  C14  H3   single    0.930  0.020  1.080
 9JD  C18  H4   single    0.970  0.020  1.090
 9JD  C18  H5   single    0.970  0.020  1.090
 9JD  C19  H6   single    0.970  0.020  1.090
 9JD  C19  H7   single    0.970  0.020  1.090
 9JD  N21  H8   single    0.860  0.020  1.020
 9JD  C01  H9   single    0.970  0.020  1.090
 9JD  C01  H10  single    0.970  0.020  1.090
 9JD  C01  H11  single    0.970  0.020  1.090
 9JD  C02  H12  single    0.970  0.020  1.090
 9JD  C02  H13  single    0.970  0.020  1.090
 9JD  C04  H14  single    0.930  0.020  1.080
 9JD  C05  H15  single    0.930  0.020  1.080
 9JD  C06  H16  single    0.930  0.020  1.080
 9JD  C08  H17  single    0.930  0.020  1.080
 9JD  O17  H18  single    0.850  0.020  0.980
 9JD  C20  H19  single    0.970  0.020  1.090
 9JD  C20  H20  single    0.970  0.020  1.090
 9JD  C25  H21  single    0.970  0.020  1.090
 9JD  C25  H22  single    0.970  0.020  1.090
 9JD  C25  H23  single    0.970  0.020  1.090
 9JD  C26  H24  single    0.970  0.020  1.090
 9JD  C28  H25  single    0.970  0.020  1.090
 9JD  C28  H26  single    0.970  0.020  1.090
 9JD  C29  H27  single    0.970  0.020  1.090
 9JD  C29  H28  single    0.970  0.020  1.090
 9JD  C30  H29  single    0.970  0.020  1.090
 9JD  C30  H30  single    0.970  0.020  1.090
 9JD  C32  H31  single    0.970  0.020  1.090
 9JD  C32  H32  single    0.970  0.020  1.090
 9JD  C35  H33  single    0.970  0.020  1.090
 9JD  C35  H34  single    0.970  0.020  1.090
 9JD  C36  H35  single    0.970  0.020  1.090
 9JD  O38  H36  single    0.850  0.020  0.980
 9JD  C39  H37  single    0.970  0.020  1.090
 9JD  C39  H38  single    0.970  0.020  1.090
 9JD  N40  H39  single    0.890  0.020  1.040
 9JD  N40  H40  single    0.890  0.020  1.040

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
 9JD  F11  C10  C09  117.72  3.000
 9JD  C09  C10  C12  124.53  3.000
 9JD  F11  C10  C12  117.75  3.000
 9JD  H1   C12  C13  121.89  3.000
 9JD  H1   C12  C10  120.77  3.000
 9JD  C13  C12  C10  117.33  3.000
 9JD  H2   C13  C14  119.97  3.000
 9JD  H2   C13  C12  119.97  3.000
 9JD  C14  C13  C12  120.06  3.000
 9JD  H3   C14  C15  119.84  3.000
 9JD  H3   C14  C13  117.81  3.000
 9JD  C15  C14  C13  122.35  3.000
 9JD  C09  C15  C16  124.46  3.000
 9JD  C16  C15  C14  117.32  3.000
 9JD  C09  C15  C14  118.21  3.000
 9JD  C26  C16  O17  108.02  3.000
 9JD  O17  C16  C18  108.06  3.000
 9JD  C26  C16  C18  110.19  3.000
 9JD  O17  C16  C15  107.74  3.000
 9JD  C26  C16  C15  111.53  3.000
 9JD  C18  C16  C15  111.15  3.000
 9JD  H5   C18  H4   105.48  3.000
 9JD  H5   C18  C19  109.17  3.000
 9JD  H4   C18  C19  109.52  3.000
 9JD  H5   C18  C16  111.49  3.000
 9JD  H4   C18  C16  107.12  3.000
 9JD  C19  C18  C16  113.70  3.000
 9JD  H7   C19  H6   106.86  3.000
 9JD  H7   C19  C20  109.60  3.000
 9JD  H6   C19  C20  109.24  3.000
 9JD  H7   C19  C18  110.15  3.000
 9JD  H6   C19  C18  109.62  3.000
 9JD  C20  C19  C18  111.26  3.000
 9JD  H8   N21  C22  118.68  3.000
 9JD  H8   N21  C20  118.28  3.000
 9JD  C22  N21  C20  122.04  3.000
 9JD  C25  O24  C22  116.82  3.000
 9JD  H11  C01  H10  107.77  3.000
 9JD  H11  C01  H9   107.74  3.000
 9JD  H10  C01  H9   107.88  3.000
 9JD  H11  C01  C02  111.17  3.000
 9JD  H10  C01  C02  111.09  3.000
 9JD  H9   C01  C02  111.03  3.000
 9JD  C08  C03  C04  118.53  3.000
 9JD  C08  C03  C02  120.89  3.000
 9JD  C04  C03  C02  120.56  3.000
 9JD  H14  C04  C05  119.92  3.000
 9JD  H14  C04  C03  119.60  3.000
 9JD  C05  C04  C03  120.48  3.000
 9JD  H15  C05  C06  119.73  3.000
 9JD  H15  C05  C04  120.00  3.000
 9JD  C06  C05  C04  120.26  3.000
 9JD  H16  C06  C07  120.00  3.000
 9JD  H16  C06  C05  119.95  3.000
 9JD  C07  C06  C05  120.05  3.000
 9JD  C09  C07  C08  119.77  3.000
 9JD  C09  C07  C06  120.89  3.000
 9JD  C08  C07  C06  119.12  3.000
 9JD  H17  C08  C07  119.22  3.000
 9JD  H17  C08  C03  119.24  3.000
 9JD  C07  C08  C03  121.53  3.000
 9JD  C07  C09  C15  127.48  3.000
 9JD  C15  C09  C10  117.50  3.000
 9JD  C07  C09  C10  114.99  3.000
 9JD  H18  O17  C16  107.92  3.000
 9JD  H20  C20  H19  106.97  3.000
 9JD  H20  C20  N21  110.60  3.000
 9JD  H19  C20  N21  109.38  3.000
 9JD  H20  C20  C19  109.86  3.000
 9JD  H19  C20  C19  109.79  3.000
 9JD  N21  C20  C19  110.18  3.000
 9JD  O24  C22  O23  123.86  3.000
 9JD  O23  C22  N21  124.94  3.000
 9JD  O24  C22  N21  111.20  3.000
 9JD  H23  C25  H22  109.05  3.000
 9JD  H23  C25  H21  109.11  3.000
 9JD  H22  C25  H21  108.98  3.000
 9JD  H23  C25  O24  111.88  3.000
 9JD  H22  C25  O24  105.88  3.000
 9JD  H21  C25  O24  111.83  3.000
 9JD  H24  C26  C32  107.03  3.000
 9JD  H24  C26  C28  106.67  3.000
 9JD  C32  C26  C28  108.96  3.000
 9JD  H24  C26  C16  104.99  3.000
 9JD  C28  C26  C16  117.19  3.000
 9JD  C32  C26  C16  111.37  3.000
 9JD  H26  C28  H25  106.91  3.000
 9JD  H26  C28  C29  109.16  3.000
 9JD  H25  C28  C29  108.72  3.000
 9JD  H26  C28  C26  111.44  3.000
 9JD  H25  C28  C26  110.08  3.000
 9JD  C29  C28  C26  110.43  3.000
 9JD  H28  C29  H27  107.18  3.000
 9JD  H28  C29  C30  109.08  3.000
 9JD  H27  C29  C30  109.22  3.000
 9JD  H28  C29  C28  109.98  3.000
 9JD  H27  C29  C28  110.11  3.000
 9JD  C30  C29  C28  111.19  3.000
 9JD  H30  C30  H29  106.65  3.000
 9JD  H30  C30  N31  111.17  3.000
 9JD  H29  C30  N31  108.44  3.000
 9JD  H30  C30  C29  110.63  3.000
 9JD  H29  C30  C29  109.66  3.000
 9JD  N31  C30  C29  110.20  3.000
 9JD  C33  N31  C32  120.71  3.000
 9JD  C32  N31  C30  113.40  3.000
 9JD  C33  N31  C30  125.88  3.000
 9JD  H32  C32  H31  107.66  3.000
 9JD  H32  C32  N31  108.34  3.000
 9JD  H31  C32  N31  108.87  3.000
 9JD  H32  C32  C26  109.60  3.000
 9JD  H31  C32  C26  111.48  3.000
 9JD  N31  C32  C26  110.78  3.000
 9JD  C35  C33  O34  120.98  3.000
 9JD  O34  C33  N31  121.87  3.000
 9JD  C35  C33  N31  117.12  3.000
 9JD  H34  C35  H33  105.72  3.000
 9JD  H34  C35  C36  108.78  3.000
 9JD  H33  C35  C36  109.74  3.000
 9JD  H34  C35  C33  110.56  3.000
 9JD  H33  C35  C33  108.29  3.000
 9JD  C36  C35  C33  113.45  3.000
 9JD  H35  C36  C39  108.13  3.000
 9JD  H35  C36  O38  105.70  3.000
 9JD  C39  C36  O38  112.55  3.000
 9JD  H35  C36  C35  109.02  3.000
 9JD  O38  C36  C35  111.63  3.000
 9JD  C39  C36  C35  109.62  3.000
 9JD  H36  O38  C36  108.23  3.000
 9JD  H38  C39  H37  106.02  3.000
 9JD  H38  C39  N40  108.29  3.000
 9JD  H37  C39  N40  113.67  3.000
 9JD  H38  C39  C36  109.16  3.000
 9JD  H37  C39  C36  107.76  3.000
 9JD  N40  C39  C36  111.72  3.000
 9JD  H40  N40  H39  105.49  3.000
 9JD  H40  N40  C39  109.06  3.000
 9JD  H39  N40  C39  109.32  3.000
 9JD  H13  C02  H12  106.48  3.000
 9JD  H13  C02  C03  109.67  3.000
 9JD  H12  C02  C03  109.55  3.000
 9JD  H13  C02  C01  109.23  3.000
 9JD  H12  C02  C01  109.50  3.000
 9JD  C03  C02  C01  112.24  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
 9JD  CONST_03  C14  C15  C09  C10     0.00   0.0  0
 9JD  CONST_04  C14  C13  C12  C10     0.00   0.0  0
 9JD  CONST_05  C07  C09  C10  C12   180.00   0.0  0
 9JD  CONST_06  C15  C09  C10  C12     0.00   0.0  0
 9JD  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 9JD  CONST_08  C09  C10  C12  C13     0.00   0.0  0
 9JD  CONST_09  C09  C15  C14  C13     0.00   0.0  0
 9JD  CONST_10  C07  C09  C15  C14   180.00   0.0  0
 9JD  CONST_13  C06  C05  C04  C03     0.00   0.0  0
 9JD  CONST_14  C06  C07  C08  C03     0.00   0.0  0
 9JD  CONST_15  C09  C07  C08  C03   180.00   0.0  0
 9JD  CONST_16  C07  C08  C03  C04     0.00   0.0  0
 9JD  CONST_17  C07  C06  C05  C04     0.00   0.0  0
 9JD  CONST_18  C08  C03  C04  C05     0.00   0.0  0
 9JD  CONST_19  C08  C07  C06  C05     0.00   0.0  0
 9JD  CONST_20  C09  C07  C06  C05   180.00   0.0  0
 9JD  CONST_21  C16  C15  C09  C10   180.00   0.0  0
 9JD  CONST_22  F11  C10  C12  C13   180.00   0.0  0
 9JD  CONST_23  C16  C15  C14  C13   180.00   0.0  0
 9JD  CONST_24  F11  C10  C09  C15   180.00   0.0  0
 9JD  CONST_25  C07  C09  C15  C16     0.00   0.0  0
 9JD  CONST_26  C05  C04  C03  C02   180.00   0.0  0
 9JD  CONST_27  C07  C08  C03  C02   180.00   0.0  0
 9JD  CONST_28  F11  C10  C09  C07     0.00   0.0  0
 9JD  CONST_29  H2   C13  C12  C10   180.00   0.0  0
 9JD  CONST_30  H3   C14  C13  C12   180.00   0.0  0
 9JD  CONST_31  H1   C12  C13  C14   180.00   0.0  0
 9JD  CONST_32  H15  C05  C04  C03   180.00   0.0  0
 9JD  CONST_33  H17  C08  C03  C04   180.00   0.0  0
 9JD  CONST_34  H16  C06  C05  C04   180.00   0.0  0
 9JD  CONST_35  H14  C04  C05  C06   180.00   0.0  0
 9JD  CONST_36  C35  C33  N31  C30     0.00   0.0  0
 9JD  CONST_37  O34  C33  N31  C30   180.00   0.0  0
 9JD  CONST_38  C35  C33  N31  C32   180.00   0.0  0
 9JD  CONST_39  O34  C33  N31  C32     0.00   0.0  0
 9JD  Var_01    C30  N31  C32  C26   -59.87  30.0  1
 9JD  Var_02    C30  C29  C28  C26    54.63  30.0  1
 9JD  Var_03    N31  C30  C29  C28   -54.67  30.0  1
 9JD  Var_04    C32  N31  C30  C29    57.92  30.0  1
 9JD  Var_05    C04  C03  C02  C01   -75.84  30.0  2
 9JD  Var_06    C36  C35  C33  N31   173.83  30.0  1
 9JD  Var_07    H9   C01  C02  C03  -179.27  30.0  3
 9JD  Var_08    C20  C19  C18  C16   175.46  30.0  3
 9JD  Var_09    N21  C20  C19  C18   177.96  30.0  1
 9JD  Var_10    C22  N21  C20  C19   171.36  30.0  1
 9JD  Var_11    C20  N21  C22  O23    -5.34  30.0  2
 9JD  Var_12    H21  C25  O24  C22    61.81  30.0  3
 9JD  Var_13    H39  N40  C39  C36    68.33  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
 9JD  chir_01  C16  C26  C15  O17  negativ
 9JD  chir_02  C26  C28  C16  C32  negativ
 9JD  chir_03  C36  O38  C39  C35  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
 9JD  plan-1  C03  0.020
 9JD  plan-1  C04  0.020
 9JD  plan-1  C05  0.020
 9JD  plan-1  C06  0.020
 9JD  plan-1  C07  0.020
 9JD  plan-1  C08  0.020
 9JD  plan-1  C09  0.020
 9JD  plan-1  H14  0.020
 9JD  plan-1  H15  0.020
 9JD  plan-1  H16  0.020
 9JD  plan-1  H17  0.020
 9JD  plan-1  C02  0.020
 9JD  plan-2  C10  0.020
 9JD  plan-2  C12  0.020
 9JD  plan-2  C13  0.020
 9JD  plan-2  C14  0.020
 9JD  plan-2  C15  0.020
 9JD  plan-2  C16  0.020
 9JD  plan-2  C07  0.020
 9JD  plan-2  C09  0.020
 9JD  plan-2  F11  0.020
 9JD  plan-2  H1   0.020
 9JD  plan-2  H2   0.020
 9JD  plan-2  H3   0.020
 9JD  plan-3  C30  0.020
 9JD  plan-3  N31  0.020
 9JD  plan-3  C32  0.020
 9JD  plan-3  C33  0.020
 9JD  plan-3  O34  0.020
 9JD  plan-3  C35  0.020
 9JD  plan-4  N21  0.020
 9JD  plan-4  O23  0.020
 9JD  plan-4  O24  0.020
 9JD  plan-4  C22  0.020

