# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 01:35:48 2022
#   Inital geometry file: a 165 line input string
#   Ligand name: 2,6,11-trimethoxy-4,7,9-tris(oxidanyl)-1,12-bis[(2~{R})-2-oxidanylpropyl]perylene-3,10-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(O)c2C(=O)C(=C(C[C@@H](C)O)c3c4C(=C(OC)C(=O)c5c(O)cc(O)c(c1c23)c45)C[C@@H](C)O)OC
#
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
 JD9  JD9  "2,6,11-trimethoxy-4,7,9-tris(oxidanyl)-1,12-bis[(2R)-2-oxidanylpropyl]perylene-3,10-dione"
  ligand  67  39  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_JD9
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
 JD9  C13  C  CR16  0  -0.500  -3.7062   -4.1201  26.6461
 JD9  C15  C  C     0   0.112  -2.4294   -5.8324  24.8444
 JD9  C17  C  CR6   0   0.408   2.5696   -5.2535  25.1790
 JD9  C20  C  CR6   0   0.357  -2.3301   -4.2113  26.6354
 JD9  C21  C  CR66  0  -0.061  -1.6478   -4.9742  25.6367
 JD9  C22  C  CR6   0  -0.065   0.0702   -8.5447  24.2389
 JD9  C24  C  CR66  0  -0.016  -1.8165   -6.8902  24.1023
 JD9  C26  C  CR6   0   0.365  -4.6362   -6.5339  23.9530
 JD9  C28  C  CR6   0   0.374   2.3251   -7.5574  24.3644
 JD9  O02  O  O     0  -0.493   3.5524   -7.7047  24.2411
 JD9  O04  O  OH1   0  -0.588  -1.5952   -3.6702  27.5981
 JD9  O06  O  O     0  -0.495  -5.8786   -6.4921  23.9558
 JD9  O07  O  OH1   0  -0.606   3.8825   -5.3379  25.0871
 JD9  O09  O  OH1   0  -0.658  -1.7195   -6.0876  20.6185
 JD9  O10  O  OH1   0  -0.665  -1.4994  -11.4725  25.8504
 JD9  C11  C  CH3   0  -0.446   0.8215   -1.5585  26.0541
 JD9  C12  C  CR6   0   0.398  -4.4711   -4.8552  25.7377
 JD9  C14  C  CH1   0   0.051  -0.9811   -7.1903  21.0991
 JD9  C16  C  CR6   0  -0.036  -2.5734   -7.5344  23.0345
 JD9  C18  C  CR6   0   0.221  -3.9174   -7.3547  22.9724
 JD9  C19  C  CH2   0  -0.543  -0.7934   -9.7681  24.4024
 JD9  C23  C  CR6   0   0.379   0.6422   -3.8898  25.6555
 JD9  C25  C  CH2   0  -0.566  -1.8544   -8.1848  21.8814
 JD9  C27  C  CR6   0   0.234   1.4143   -8.6845  24.1544
 JD9  C29  C  CR66  0  -0.018  -0.4999   -7.2178  24.4185
 JD9  C30  C  C     0   0.126   0.3367   -6.1816  24.9365
 JD9  C31  C  CR66  0  -0.286  -3.8397   -5.7316  24.8380
 JD9  C32  C  CR16  0  -0.504   2.0118   -4.0309  25.5712
 JD9  C33  C  CR66  0  -0.039  -0.2291   -5.0108  25.4597
 JD9  C34  C  CH1   0   0.069  -0.6953  -10.3101  25.8350
 JD9  C35  C  CR66  0  -0.293   1.7395   -6.3310  24.8334
 JD9  C36  C  CH3   0  -0.696  -1.1579   -9.2975  26.8731
 JD9  C37  C  CH3   0  -0.419  -5.1279   -7.0729  20.9733
 JD9  C38  C  CH3   0  -0.680  -0.3552   -7.8849  19.9055
 JD9  C39  C  CH3   0  -0.421   2.2691  -10.2469  22.6516
 JD9  H1   H  HCR6  0   0.290  -4.2098   -3.5321  27.4055
 JD9  H11  H  HOH1  0   0.486  -2.1484   -3.2023  28.2369
 JD9  H13  H  HOH1  0   0.481   4.0913   -6.2512  24.7495
 JD9  H14  H  HOH1  0   0.481  -6.1540   -5.3704  25.1079
 JD9  H16  H  HOH1  0   0.449  -1.4938  -11.8298  26.7440
 JD9  H17  H  HCH3  0   0.269   0.1139   -0.7449  26.1853
 JD9  H18  H  HCH3  0   0.241   1.4337   -1.6481  26.9537
 JD9  H19  H  HCH3  0   0.241   1.4659   -1.3371  25.2007
 JD9  H21  H  HCH1  0   0.210  -0.1718   -6.8451  21.7570
 JD9  H22  H  HCH2  0   0.263  -1.8441   -9.5471  24.2144
 JD9  H23  H  HCH2  0   0.272  -0.5015  -10.5550  23.7046
 JD9  H25  H  HCH2  0   0.271  -2.5808   -8.6287  21.2009
 JD9  H26  H  HCH2  0   0.284  -1.2108   -9.0028  22.1980
 JD9  H30  H  HCR6  0   0.300   2.6788   -3.1954  25.7339
 JD9  H33  H  HCH1  0   0.206   0.3521  -10.5670  26.0411
 JD9  H35  H  HCH3  0   0.241  -1.1625   -9.7457  27.8690
 JD9  H36  H  HCH3  0   0.232  -0.4935   -8.4341  26.9162
 JD9  H37  H  HCH3  0   0.226  -2.1659   -8.9388  26.6549
 JD9  H38  H  HCH3  0   0.241  -5.7817   -7.6675  20.3394
 JD9  H39  H  HCH3  0   0.230  -5.6933   -6.2251  21.3625
 JD9  H40  H  HCH3  0   0.225  -4.2908   -6.7029  20.3787
 JD9  H41  H  HCH3  0   0.234   0.2362   -8.7400  20.2334
 JD9  H42  H  HCH3  0   0.227  -1.1197   -8.2489  19.2165
 JD9  H43  H  HCH3  0   0.239   0.3053   -7.2096  19.3611
 JD9  H44  H  HCH3  0   0.244   2.7003  -11.2454  22.6618
 JD9  H45  H  HCH3  0   0.230   1.3554  -10.2596  22.0507
 JD9  H46  H  HCH3  0   0.231   2.9816   -9.5577  22.1943
 JD9  O01  O  O2    0  -0.434   0.0457   -2.7234  25.8322
 JD9  O03  O  O2    0  -0.478   1.9899   -9.8988  24.0049
 JD9  O05  O  O2    0  -0.476  -4.6644   -7.9356  22.0106
 JD9  O08  O  OH1   0  -0.607  -5.7845   -4.7463  25.7897
 JD9  H15  H  HOH1  0   0.452  -2.0051   -5.5506  21.3646

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
 JD9  C38  C14  single    1.516  0.020  1.516
 JD9  C37  O05  single    1.426  0.020  1.426
 JD9  O09  C14  single    1.411  0.020  1.411
 JD9  C14  C25  single    1.537  0.020  1.537
 JD9  C25  C16  single    1.506  0.020  1.506
 JD9  O05  C18  single    1.349  0.020  1.349
 JD9  C39  O03  single    1.425  0.020  1.425
 JD9  C16  C18  double    1.357  0.020  1.357
 JD9  C16  C24  single    1.459  0.020  1.459
 JD9  C18  C26  single    1.467  0.020  1.467
 JD9  O03  C27  single    1.352  0.020  1.352
 JD9  C27  C22  double    1.354  0.020  1.354
 JD9  C27  C28  single    1.464  0.020  1.464
 JD9  C26  O06  double    1.243  0.020  1.243
 JD9  C26  C31  single    1.436  0.020  1.436
 JD9  C24  C29  aromatic  1.393  0.020  1.393
 JD9  C24  C15  aromatic  1.430  0.020  1.430
 JD9  C29  C22  single    1.455  0.020  1.455
 JD9  C29  C30  aromatic  1.429  0.020  1.429
 JD9  C22  C19  single    1.506  0.020  1.506
 JD9  O02  C28  double    1.242  0.020  1.242
 JD9  C28  C35  single    1.438  0.020  1.438
 JD9  C19  C34  single    1.535  0.020  1.535
 JD9  C15  C31  aromatic  1.414  0.020  1.414
 JD9  C15  C21  aromatic  1.405  0.020  1.405
 JD9  C35  C17  aromatic  1.403  0.020  1.403
 JD9  C35  C30  aromatic  1.414  0.020  1.414
 JD9  C33  C30  aromatic  1.402  0.020  1.402
 JD9  C33  C23  aromatic  1.433  0.020  1.433
 JD9  C33  C21  aromatic  1.430  0.020  1.430
 JD9  C31  C12  aromatic  1.406  0.020  1.406
 JD9  C17  C32  aromatic  1.400  0.020  1.400
 JD9  C17  O07  single    1.319  0.020  1.319
 JD9  C32  C23  aromatic  1.379  0.020  1.379
 JD9  C23  O01  single    1.322  0.020  1.322
 JD9  C12  O08  single    1.319  0.020  1.319
 JD9  C12  C13  aromatic  1.397  0.020  1.397
 JD9  C21  C20  aromatic  1.430  0.020  1.430
 JD9  C34  O10  single    1.414  0.020  1.414
 JD9  C34  C36  single    1.522  0.020  1.522
 JD9  O01  C11  single    1.417  0.020  1.417
 JD9  C20  C13  aromatic  1.379  0.020  1.379
 JD9  C20  O04  single    1.327  0.020  1.327
 JD9  C13  H1   single    0.930  0.020  1.080
 JD9  O04  H11  single    0.850  0.020  0.980
 JD9  O07  H13  single    0.850  0.020  0.980
 JD9  O08  H14  single    0.850  0.020  0.980
 JD9  O09  H15  single    0.850  0.020  0.980
 JD9  O10  H16  single    0.850  0.020  0.980
 JD9  C11  H17  single    0.970  0.020  1.090
 JD9  C11  H18  single    0.970  0.020  1.090
 JD9  C11  H19  single    0.970  0.020  1.090
 JD9  C14  H21  single    0.970  0.020  1.090
 JD9  C19  H22  single    0.970  0.020  1.090
 JD9  C19  H23  single    0.970  0.020  1.090
 JD9  C25  H25  single    0.970  0.020  1.090
 JD9  C25  H26  single    0.970  0.020  1.090
 JD9  C32  H30  single    0.930  0.020  1.080
 JD9  C34  H33  single    0.970  0.020  1.090
 JD9  C36  H35  single    0.970  0.020  1.090
 JD9  C36  H36  single    0.970  0.020  1.090
 JD9  C36  H37  single    0.970  0.020  1.090
 JD9  C37  H38  single    0.970  0.020  1.090
 JD9  C37  H39  single    0.970  0.020  1.090
 JD9  C37  H40  single    0.970  0.020  1.090
 JD9  C38  H41  single    0.970  0.020  1.090
 JD9  C38  H42  single    0.970  0.020  1.090
 JD9  C38  H43  single    0.970  0.020  1.090
 JD9  C39  H44  single    0.970  0.020  1.090
 JD9  C39  H45  single    0.970  0.020  1.090
 JD9  C39  H46  single    0.970  0.020  1.090

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
 JD9  H1   C13  C12  119.12  3.000
 JD9  H1   C13  C20  120.30  3.000
 JD9  C12  C13  C20  120.44  3.000
 JD9  C31  C15  C24  118.54  3.000
 JD9  C31  C15  C21  120.91  3.000
 JD9  C24  C15  C21  120.39  3.000
 JD9  C35  C17  C32  120.26  3.000
 JD9  C32  C17  O07  118.17  3.000
 JD9  C35  C17  O07  121.50  3.000
 JD9  O04  C20  C21  117.39  3.000
 JD9  O04  C20  C13  121.34  3.000
 JD9  C21  C20  C13  121.12  3.000
 JD9  C33  C21  C20  124.99  3.000
 JD9  C20  C21  C15  117.01  3.000
 JD9  C33  C21  C15  117.79  3.000
 JD9  C29  C22  C27  119.39  3.000
 JD9  C29  C22  C19  120.17  3.000
 JD9  C27  C22  C19  119.47  3.000
 JD9  C29  C24  C16  123.55  3.000
 JD9  C29  C24  C15  117.46  3.000
 JD9  C16  C24  C15  118.95  3.000
 JD9  C31  C26  C18  116.93  3.000
 JD9  C31  C26  O06  122.30  3.000
 JD9  C18  C26  O06  120.67  3.000
 JD9  C35  C28  C27  116.75  3.000
 JD9  C35  C28  O02  122.40  3.000
 JD9  C27  C28  O02  120.60  3.000
 JD9  H11  O04  C20  111.11  3.000
 JD9  H13  O07  C17  106.92  3.000
 JD9  H15  O09  C14  109.09  3.000
 JD9  H16  O10  C34  108.19  3.000
 JD9  H19  C11  H18  109.25  3.000
 JD9  H19  C11  H17  109.08  3.000
 JD9  H18  C11  H17  109.10  3.000
 JD9  H19  C11  O01  111.56  3.000
 JD9  H18  C11  O01  111.63  3.000
 JD9  H17  C11  O01  106.14  3.000
 JD9  C31  C12  O08  121.60  3.000
 JD9  O08  C12  C13  118.44  3.000
 JD9  C31  C12  C13  119.89  3.000
 JD9  H21  C14  C38  108.13  3.000
 JD9  H21  C14  C25  108.48  3.000
 JD9  C38  C14  C25  109.80  3.000
 JD9  H21  C14  O09  110.11  3.000
 JD9  C25  C14  O09  112.43  3.000
 JD9  C38  C14  O09  107.81  3.000
 JD9  C25  C16  C18  119.65  3.000
 JD9  C18  C16  C24  119.25  3.000
 JD9  C25  C16  C24  120.22  3.000
 JD9  C16  C18  O05  121.58  3.000
 JD9  C16  C18  C26  121.92  3.000
 JD9  O05  C18  C26  116.50  3.000
 JD9  H23  C19  H22  107.07  3.000
 JD9  H23  C19  C34  108.97  3.000
 JD9  H22  C19  C34  107.11  3.000
 JD9  H23  C19  C22  111.27  3.000
 JD9  H22  C19  C22  111.66  3.000
 JD9  C34  C19  C22  110.58  3.000
 JD9  C33  C23  C32  121.01  3.000
 JD9  C32  C23  O01  123.12  3.000
 JD9  C33  C23  O01  115.72  3.000
 JD9  H26  C25  H25  105.65  3.000
 JD9  H26  C25  C16  112.60  3.000
 JD9  H25  C25  C16  109.62  3.000
 JD9  H26  C25  C14  107.36  3.000
 JD9  H25  C25  C14  108.92  3.000
 JD9  C16  C25  C14  112.42  3.000
 JD9  O03  C27  C28  116.26  3.000
 JD9  C28  C27  C22  121.94  3.000
 JD9  O03  C27  C22  121.48  3.000
 JD9  C30  C29  C24  117.72  3.000
 JD9  C30  C29  C22  118.46  3.000
 JD9  C24  C29  C22  123.82  3.000
 JD9  C35  C30  C33  121.05  3.000
 JD9  C33  C30  C29  120.31  3.000
 JD9  C35  C30  C29  118.53  3.000
 JD9  C12  C31  C26  119.58  3.000
 JD9  C12  C31  C15  119.31  3.000
 JD9  C26  C31  C15  121.09  3.000
 JD9  H30  C32  C23  121.61  3.000
 JD9  H30  C32  C17  118.11  3.000
 JD9  C23  C32  C17  120.14  3.000
 JD9  C30  C33  C23  117.32  3.000
 JD9  C23  C33  C21  124.48  3.000
 JD9  C30  C33  C21  117.91  3.000
 JD9  H33  C34  C36  108.52  3.000
 JD9  H33  C34  C19  108.59  3.000
 JD9  C36  C34  C19  112.47  3.000
 JD9  H33  C34  O10  110.38  3.000
 JD9  C36  C34  O10  111.51  3.000
 JD9  C19  C34  O10  105.32  3.000
 JD9  C30  C35  C28  121.18  3.000
 JD9  C30  C35  C17  119.18  3.000
 JD9  C28  C35  C17  119.63  3.000
 JD9  H37  C36  H36  108.08  3.000
 JD9  H37  C36  H35  108.25  3.000
 JD9  H36  C36  H35  106.95  3.000
 JD9  H37  C36  C34  111.27  3.000
 JD9  H36  C36  C34  111.62  3.000
 JD9  H35  C36  C34  110.50  3.000
 JD9  H40  C37  H39  109.18  3.000
 JD9  H40  C37  H38  109.20  3.000
 JD9  H39  C37  H38  108.73  3.000
 JD9  H40  C37  O05  110.61  3.000
 JD9  H39  C37  O05  112.27  3.000
 JD9  H38  C37  O05  106.77  3.000
 JD9  H43  C38  H42  108.40  3.000
 JD9  H43  C38  H41  107.90  3.000
 JD9  H42  C38  H41  107.95  3.000
 JD9  H43  C38  C14  111.06  3.000
 JD9  H42  C38  C14  111.13  3.000
 JD9  H41  C38  C14  110.28  3.000
 JD9  H46  C39  H45  108.81  3.000
 JD9  H46  C39  H44  108.95  3.000
 JD9  H45  C39  H44  109.01  3.000
 JD9  H46  C39  O03  111.81  3.000
 JD9  H45  C39  O03  111.16  3.000
 JD9  H44  C39  O03  107.04  3.000
 JD9  C23  O01  C11  119.94  3.000
 JD9  C39  O03  C27  114.07  3.000
 JD9  C37  O05  C18  115.97  3.000
 JD9  H14  O08  C12  106.91  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
 JD9  CONST_01  C15  C31  C12  C13     0.00   0.0  0
 JD9  CONST_02  C15  C21  C20  C13     0.00   0.0  0
 JD9  CONST_03  C33  C21  C20  C13   180.00   0.0  0
 JD9  CONST_07  C29  C30  C35  C17   180.00   0.0  0
 JD9  CONST_08  C33  C30  C35  C17     0.00   0.0  0
 JD9  CONST_09  C33  C23  C32  C17     0.00   0.0  0
 JD9  CONST_11  C31  C15  C21  C20     0.00   0.0  0
 JD9  CONST_14  C31  C12  C13  C20     0.00   0.0  0
 JD9  CONST_15  C29  C24  C15  C21     0.00   0.0  0
 JD9  CONST_16  C12  C31  C15  C21     0.00   0.0  0
 JD9  CONST_17  C29  C30  C33  C21     0.00   0.0  0
 JD9  CONST_18  C35  C30  C33  C21   180.00   0.0  0
 JD9  CONST_19  C32  C23  C33  C21   180.00   0.0  0
 JD9  CONST_20  C12  C13  C20  C21     0.00   0.0  0
 JD9  CONST_23  C12  C31  C15  C24   180.00   0.0  0
 JD9  CONST_24  C33  C21  C15  C24     0.00   0.0  0
 JD9  CONST_25  C29  C30  C33  C23   180.00   0.0  0
 JD9  CONST_26  C35  C30  C33  C23     0.00   0.0  0
 JD9  CONST_27  C35  C17  C32  C23     0.00   0.0  0
 JD9  CONST_29  C32  C17  C35  C30     0.00   0.0  0
 JD9  CONST_30  C32  C23  C33  C30     0.00   0.0  0
 JD9  CONST_31  C33  C21  C15  C31   180.00   0.0  0
 JD9  CONST_32  O08  C12  C31  C15   180.00   0.0  0
 JD9  CONST_34  O01  C23  C32  C17   180.00   0.0  0
 JD9  CONST_35  O08  C12  C13  C20   180.00   0.0  0
 JD9  CONST_36  O01  C23  C33  C21     0.00   0.0  0
 JD9  CONST_37  O08  C12  C31  C26     0.00   0.0  0
 JD9  CONST_38  O07  C17  C35  C28     0.00   0.0  0
 JD9  CONST_40  C33  C21  C20  O04     0.00   0.0  0
 JD9  CONST_41  C12  C13  C20  O04   180.00   0.0  0
 JD9  CONST_42  C30  C35  C17  O07   180.00   0.0  0
 JD9  CONST_43  C23  C32  C17  O07   180.00   0.0  0
 JD9  CONST_44  H1   C13  C20  C21   180.00   0.0  0
 JD9  CONST_45  H1   C13  C12  C31   180.00   0.0  0
 JD9  CONST_46  H30  C32  C23  C33   180.00   0.0  0
 JD9  CONST_47  H30  C32  C17  C35   180.00   0.0  0
 JD9  Var_01    C39  O03  C27  C22    94.86  30.0  2
 JD9  Var_02    C14  C25  C16  C24   -59.97  30.0  2
 JD9  Var_03    C37  O05  C18  C26    75.11  30.0  2
 JD9  Var_04    C39  O03  C27  C28   -91.54  30.0  2
 JD9  Var_05    C33  C23  O01  C11   179.04  30.0  1
 JD9  Var_06    C32  C23  O01  C11    -5.18  30.0  1
 JD9  Var_07    C18  C16  C25  C14   109.25  30.0  3
 JD9  Var_08    C37  O05  C18  C16  -105.58  30.0  2
 JD9  Var_09    C34  C19  C22  C27    74.73  30.0  3
 JD9  Var_10    C34  C19  C22  C29   -93.91  30.0  3
 JD9  Var_11    H25  C25  C16  C24   178.74  30.0  2
 JD9  Var_12    H26  C25  C16  C24    61.45  30.0  2
 JD9  Var_13    H25  C25  C16  C18   -12.04  30.0  2
 JD9  Var_14    H26  C25  C16  C18  -129.33  30.0  2
 JD9  Var_15    H22  C19  C22  C27  -166.10  30.0  3
 JD9  Var_16    H23  C19  C22  C27   -46.52  30.0  3
 JD9  Var_17    H22  C19  C22  C29    25.26  30.0  3
 JD9  Var_18    H23  C19  C22  C29   144.84  30.0  3
 JD9  Var_19    H38  C37  O05  C18  -174.85  30.0  3
 JD9  Var_20    H39  C37  O05  C18   -55.78  30.0  3
 JD9  Var_21    H40  C37  O05  C18    66.45  30.0  3
 JD9  Var_22    H17  C11  O01  C23  -179.05  30.0  3
 JD9  Var_23    H18  C11  O01  C23   -60.29  30.0  3
 JD9  Var_24    H19  C11  O01  C23    62.25  30.0  3
 JD9  Var_25    H44  C39  O03  C27  -178.48  30.0  3
 JD9  Var_26    H45  C39  O03  C27   -59.54  30.0  3
 JD9  Var_27    H46  C39  O03  C27    62.28  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
 JD9  chir_01  C14  C38  O09  C25  negativ
 JD9  chir_02  C34  C19  O10  C36  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
 JD9  plan-1  C13  0.020
 JD9  plan-1  C15  0.020
 JD9  plan-1  C17  0.020
 JD9  plan-1  C20  0.020
 JD9  plan-1  C21  0.020
 JD9  plan-1  C22  0.020
 JD9  plan-1  C24  0.020
 JD9  plan-1  C26  0.020
 JD9  plan-1  C28  0.020
 JD9  plan-1  O02  0.020
 JD9  plan-1  O04  0.020
 JD9  plan-1  O06  0.020
 JD9  plan-1  O07  0.020
 JD9  plan-1  C12  0.020
 JD9  plan-1  C16  0.020
 JD9  plan-1  C18  0.020
 JD9  plan-1  C19  0.020
 JD9  plan-1  C23  0.020
 JD9  plan-1  C25  0.020
 JD9  plan-1  C27  0.020
 JD9  plan-1  C29  0.020
 JD9  plan-1  C30  0.020
 JD9  plan-1  C31  0.020
 JD9  plan-1  C32  0.020
 JD9  plan-1  C33  0.020
 JD9  plan-1  C35  0.020
 JD9  plan-1  H1   0.020
 JD9  plan-1  H30  0.020
 JD9  plan-1  O01  0.020
 JD9  plan-1  O03  0.020
 JD9  plan-1  O05  0.020
 JD9  plan-1  O08  0.020

