# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 17:45:17 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn([C@H]5CCOC5)c6CCN(Cc46)C(C)=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
 9UA  9UA  1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one  ligand  66  36  .  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_9UA
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
 9UA  C14  C  CH2   0  -0.177  -4.3841   4.1616  -1.0850
 9UA  C5   C  CH2   0  -0.326  -3.9553  -2.2907   1.2642
 9UA  C6   C  CH2   0  -0.512  -4.3043  -0.8037   1.3332
 9UA  C7   C  CR5   0   0.453  -3.3849  -0.1030   0.3981
 9UA  C8   C  CR5   0  -0.216  -2.2192  -0.6414  -0.0903
 9UA  C9   C  CR5   0   0.421  -1.7333   0.3328  -0.9833
 9UA  C12  C  CR15  0  -0.166  -4.6305   2.0329  -0.0262
 9UA  C13  C  CH2   0  -0.472  -4.1695   3.4709   0.2528
 9UA  C16  C  CH2   0  -0.153  -5.4682   2.1717  -1.3199
 9UA  C18  C  CH2   0  -0.296  -0.7820   0.4441  -3.2385
 9UA  C19  C  CH2   0  -0.463   0.0430  -0.5815  -3.9947
 9UA  C2   C  C     0   0.527  -2.0077  -3.0584   2.5153
 9UA  C20  C  CH2   0  -0.487   1.5107  -0.4182  -3.6350
 9UA  C21  C  CR6   0   0.053   1.7145  -0.2984  -2.1480
 9UA  C22  C  CR6   0   0.361   0.6517   0.0443  -1.2918
 9UA  C23  C  CR16  0  -0.385   0.9170   0.1907   0.0727
 9UA  C24  C  CR6   0  -0.115   2.1854  -0.0203   0.5946
 9UA  C25  C  CR6   0   0.110   3.2428  -0.3998  -0.2387
 9UA  C26  C  CR16  0  -0.388   2.9662  -0.5201  -1.6005
 9UA  C27  C  CR5   0  -0.207   4.6056  -0.6494   0.2406
 9UA  C28  C  CR15  0  -0.096   5.0606  -1.4331   1.3215
 9UA  C31  C  CR15  0   0.021   5.7763  -0.1910  -0.3349
 9UA  C33  C  CH1   0   0.488   2.4206   0.1955   2.0557
 9UA  C36  C  CH2   0  -0.342  -1.7239  -1.9990   0.2864
 9UA  F34  F  F     0  -0.338   1.5341   1.0891   2.5721
 9UA  F35  F  F     0  -0.348   2.2199  -0.9686   2.7550
 9UA  N10  N  N     0  -0.295  -2.5353   1.3819  -1.0221
 9UA  N11  N  NR5   0  -0.369  -3.5355   1.1012  -0.1860
 9UA  N17  N  NT    0  -0.622  -0.6140   0.2569  -1.8053
 9UA  N29  N  N     0  -0.281   6.3783  -1.4437   1.3937
 9UA  N30  N  NR5   0  -0.262   6.7938  -0.6847   0.3864
 9UA  N4   N  NT    0  -0.455  -2.5225  -2.4991   1.3946
 9UA  O15  O  O     0  -0.495  -5.5474   3.5491  -1.6100
 9UA  O3   O  O     0  -0.503  -2.7189  -3.4043   3.4499
 9UA  H1   H  HCH2  0   0.238  -4.5657   5.2332  -0.9990
 9UA  H2   H  HCH2  0   0.212  -3.5224   4.0082  -1.7452
 9UA  H3   H  HCH2  0   0.274  -4.4716  -2.8426   2.0432
 9UA  H4   H  HCH2  0   0.258  -4.2771  -2.6945   0.3003
 9UA  H5   H  HCH2  0   0.267  -5.3512  -0.6639   1.0564
 9UA  H6   H  HCH2  0   0.269  -4.1883  -0.4338   2.3555
 9UA  H7   H  HCR5  0   0.294  -5.2340   1.6524   0.7958
 9UA  H8   H  HCH2  0   0.260  -3.1414   3.5220   0.6069
 9UA  H9   H  HCH2  0   0.258  -4.8106   3.9143   1.0152
 9UA  H10  H  HCH3  0   0.261   0.0249  -2.3081   2.5797
 9UA  H11  H  HCH3  0   0.272  -0.2611  -3.7948   3.4793
 9UA  H12  H  HCH3  0   0.267  -0.1439  -3.8314   1.7177
 9UA  H13  H  HCH2  0   0.220  -4.9847   1.6184  -2.1336
 9UA  H14  H  HCH2  0   0.238  -6.4801   1.7825  -1.1997
 9UA  H15  H  HCH2  0   0.232  -0.4849   1.4559  -3.5363
 9UA  H16  H  HCH2  0   0.255  -1.8401   0.3369  -3.4713
 9UA  H17  H  HCH2  0   0.236  -0.3071  -1.5848  -3.7389
 9UA  H18  H  HCH2  0   0.247  -0.1015  -0.4511  -5.0679
 9UA  H19  H  HCH2  0   0.257   2.1003  -1.2523  -4.0209
 9UA  H20  H  HCH2  0   0.251   1.9017   0.4815  -4.1210
 9UA  H21  H  HCR6  0   0.281   0.1178   0.5118   0.7283
 9UA  H22  H  HCR6  0   0.242   3.7693  -0.8147  -2.2675
 9UA  H23  H  HCR5  0   0.255   4.4759  -2.0003   2.0292
 9UA  H24  H  HCR5  0   0.291   5.9391   0.4531  -1.1844
 9UA  H25  H  HCH3  0   0.262   8.6762  -0.0819   1.0537
 9UA  H26  H  HCH3  0   0.261   8.6846  -1.4291  -0.1003
 9UA  H27  H  HCH3  0   0.259   8.3375   0.2145  -0.6579
 9UA  H28  H  HCH1  0   0.212   3.4281   0.5475   2.2799
 9UA  H29  H  HCH2  0   0.260  -1.7858  -2.6859  -0.5658
 9UA  H30  H  HCH2  0   0.273  -0.6741  -1.9565   0.5710
 9UA  C32  C  CH3   0  -0.507   8.2057  -0.4871   0.1606
 9UA  C1   C  CH3   0  -0.820  -0.5119  -3.2572   2.5686

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
 9UA  C14  C13  single    1.521  0.020  1.521
 9UA  C14  O15  single    1.416  0.020  1.416
 9UA  C13  C12  single    1.536  0.020  1.536
 9UA  O15  C16  single    1.410  0.020  1.410
 9UA  C12  C16  single    1.547  0.020  1.547
 9UA  C12  N11  single    1.447  0.020  1.447
 9UA  C6   C5   single    1.529  0.020  1.529
 9UA  C6   C7   single    1.487  0.020  1.487
 9UA  N11  C7   aromatic  1.347  0.020  1.347
 9UA  N11  N10  aromatic  1.333  0.020  1.333
 9UA  C5   N4   single    1.454  0.020  1.454
 9UA  C7   C8   aromatic  1.374  0.020  1.374
 9UA  N10  C9   aromatic  1.321  0.020  1.321
 9UA  O3   C2   double    1.224  0.020  1.224
 9UA  F34  C33  single    1.361  0.020  1.361
 9UA  C8   C9   aromatic  1.408  0.020  1.408
 9UA  C8   C36  single    1.493  0.020  1.493
 9UA  N4   C2   single    1.354  0.020  1.354
 9UA  N4   C36  single    1.455  0.020  1.455
 9UA  C9   N17  single    1.391  0.020  1.391
 9UA  C2   C1   single    1.510  0.020  1.510
 9UA  C33  F35  single    1.373  0.020  1.373
 9UA  C33  C24  single    1.496  0.020  1.496
 9UA  C23  C24  aromatic  1.388  0.020  1.388
 9UA  C23  C22  aromatic  1.398  0.020  1.398
 9UA  N17  C22  single    1.382  0.020  1.382
 9UA  N17  C18  single    1.455  0.020  1.455
 9UA  C24  C25  aromatic  1.399  0.020  1.399
 9UA  C22  C21  aromatic  1.407  0.020  1.407
 9UA  C18  C19  single    1.518  0.020  1.518
 9UA  C19  C20  single    1.520  0.020  1.520
 9UA  C25  C27  single    1.466  0.020  1.466
 9UA  C25  C26  aromatic  1.395  0.020  1.395
 9UA  C21  C26  aromatic  1.384  0.020  1.384
 9UA  C21  C20  single    1.506  0.020  1.506
 9UA  C27  C28  aromatic  1.411  0.020  1.411
 9UA  C27  C31  aromatic  1.383  0.020  1.383
 9UA  C28  N29  aromatic  1.320  0.020  1.320
 9UA  C31  N30  aromatic  1.341  0.020  1.341
 9UA  N29  N30  aromatic  1.328  0.020  1.328
 9UA  N30  C32  single    1.443  0.020  1.443
 9UA  C14  H1   single    0.970  0.020  1.090
 9UA  C14  H2   single    0.970  0.020  1.090
 9UA  C5   H3   single    0.970  0.020  1.090
 9UA  C5   H4   single    0.970  0.020  1.090
 9UA  C6   H5   single    0.970  0.020  1.090
 9UA  C6   H6   single    0.970  0.020  1.090
 9UA  C12  H7   single    0.970  0.020  1.090
 9UA  C13  H8   single    0.970  0.020  1.090
 9UA  C13  H9   single    0.970  0.020  1.090
 9UA  C1   H10  single    0.970  0.020  1.090
 9UA  C1   H11  single    0.970  0.020  1.090
 9UA  C1   H12  single    0.970  0.020  1.090
 9UA  C16  H13  single    0.970  0.020  1.090
 9UA  C16  H14  single    0.970  0.020  1.090
 9UA  C18  H15  single    0.970  0.020  1.090
 9UA  C18  H16  single    0.970  0.020  1.090
 9UA  C19  H17  single    0.970  0.020  1.090
 9UA  C19  H18  single    0.970  0.020  1.090
 9UA  C20  H19  single    0.970  0.020  1.090
 9UA  C20  H20  single    0.970  0.020  1.090
 9UA  C23  H21  single    0.930  0.020  1.080
 9UA  C26  H22  single    0.930  0.020  1.080
 9UA  C28  H23  single    0.930  0.020  1.080
 9UA  C31  H24  single    0.930  0.020  1.080
 9UA  C32  H25  single    0.970  0.020  1.090
 9UA  C32  H26  single    0.970  0.020  1.090
 9UA  C32  H27  single    0.970  0.020  1.090
 9UA  C33  H28  single    0.970  0.020  1.090
 9UA  C36  H29  single    0.970  0.020  1.090
 9UA  C36  H30  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
 9UA  H2   C14  H1   108.41  3.000
 9UA  H2   C14  O15  111.23  3.000
 9UA  H1   C14  O15  108.52  3.000
 9UA  H2   C14  C13  110.81  3.000
 9UA  H1   C14  C13  113.61  3.000
 9UA  O15  C14  C13  104.22  3.000
 9UA  H4   C5   H3   107.75  3.000
 9UA  H4   C5   N4   108.44  3.000
 9UA  H3   C5   N4   109.37  3.000
 9UA  H4   C5   C6   109.37  3.000
 9UA  H3   C5   C6   110.70  3.000
 9UA  N4   C5   C6   111.12  3.000
 9UA  H6   C6   H5   107.18  3.000
 9UA  H6   C6   C7   111.29  3.000
 9UA  H5   C6   C7   111.91  3.000
 9UA  H6   C6   C5   110.30  3.000
 9UA  H5   C6   C5   109.39  3.000
 9UA  C7   C6   C5   106.79  3.000
 9UA  N11  C7   C8   106.92  3.000
 9UA  C8   C7   C6   124.30  3.000
 9UA  N11  C7   C6   128.68  3.000
 9UA  C36  C8   C9   132.42  3.000
 9UA  C36  C8   C7   123.23  3.000
 9UA  C9   C8   C7   104.31  3.000
 9UA  N17  C9   N10  120.97  3.000
 9UA  N17  C9   C8   127.93  3.000
 9UA  N10  C9   C8   111.01  3.000
 9UA  H7   C12  N11  106.14  3.000
 9UA  H7   C12  C16  111.26  3.000
 9UA  N11  C12  C16  112.04  3.000
 9UA  H7   C12  C13  110.89  3.000
 9UA  N11  C12  C13  113.32  3.000
 9UA  C16  C12  C13  103.32  3.000
 9UA  H9   C13  H8   107.98  3.000
 9UA  H9   C13  C12  109.35  3.000
 9UA  H8   C13  C12  112.74  3.000
 9UA  H9   C13  C14  110.33  3.000
 9UA  H8   C13  C14  113.46  3.000
 9UA  C12  C13  C14  102.89  3.000
 9UA  H14  C16  H13  108.11  3.000
 9UA  H14  C16  O15  108.61  3.000
 9UA  H13  C16  O15  111.42  3.000
 9UA  H14  C16  C12  112.21  3.000
 9UA  H13  C16  C12  109.66  3.000
 9UA  O15  C16  C12  106.86  3.000
 9UA  H16  C18  H15  107.23  3.000
 9UA  H16  C18  N17  108.07  3.000
 9UA  H15  C18  N17  110.80  3.000
 9UA  H16  C18  C19  110.81  3.000
 9UA  H15  C18  C19  109.94  3.000
 9UA  N17  C18  C19  109.94  3.000
 9UA  H18  C19  H17  107.31  3.000
 9UA  H18  C19  C20  110.36  3.000
 9UA  H17  C19  C20  110.64  3.000
 9UA  H18  C19  C18  109.72  3.000
 9UA  H17  C19  C18  109.24  3.000
 9UA  C20  C19  C18  109.53  3.000
 9UA  O3   C2   N4   121.85  3.000
 9UA  N4   C2   C1   117.40  3.000
 9UA  O3   C2   C1   120.75  3.000
 9UA  H20  C20  H19  106.14  3.000
 9UA  H20  C20  C21  108.95  3.000
 9UA  H19  C20  C21  109.68  3.000
 9UA  H20  C20  C19  109.16  3.000
 9UA  H19  C20  C19  110.84  3.000
 9UA  C21  C20  C19  111.90  3.000
 9UA  C26  C21  C22  118.77  3.000
 9UA  C26  C21  C20  120.02  3.000
 9UA  C22  C21  C20  121.20  3.000
 9UA  N17  C22  C23  121.35  3.000
 9UA  N17  C22  C21  120.20  3.000
 9UA  C23  C22  C21  118.43  3.000
 9UA  H21  C23  C24  119.49  3.000
 9UA  H21  C23  C22  118.83  3.000
 9UA  C24  C23  C22  121.65  3.000
 9UA  C33  C24  C25  120.15  3.000
 9UA  C25  C24  C23  120.55  3.000
 9UA  C33  C24  C23  119.29  3.000
 9UA  C27  C25  C26  119.26  3.000
 9UA  C26  C25  C24  117.07  3.000
 9UA  C27  C25  C24  123.66  3.000
 9UA  H22  C26  C25  118.48  3.000
 9UA  H22  C26  C21  118.02  3.000
 9UA  C25  C26  C21  123.49  3.000
 9UA  C31  C27  C28  103.30  3.000
 9UA  C31  C27  C25  126.48  3.000
 9UA  C28  C27  C25  130.16  3.000
 9UA  H23  C28  N29  120.06  3.000
 9UA  H23  C28  C27  128.31  3.000
 9UA  N29  C28  C27  111.62  3.000
 9UA  H24  C31  N30  121.93  3.000
 9UA  H24  C31  C27  130.82  3.000
 9UA  N30  C31  C27  107.24  3.000
 9UA  H28  C33  F35  107.70  3.000
 9UA  H28  C33  F34  108.18  3.000
 9UA  F35  C33  F34  105.56  3.000
 9UA  H28  C33  C24  113.13  3.000
 9UA  F35  C33  C24  110.63  3.000
 9UA  F34  C33  C24  111.29  3.000
 9UA  H30  C36  H29  106.39  3.000
 9UA  H30  C36  N4   110.11  3.000
 9UA  H29  C36  N4   110.23  3.000
 9UA  H30  C36  C8   110.50  3.000
 9UA  H29  C36  C8   110.77  3.000
 9UA  N4   C36  C8   108.82  3.000
 9UA  N11  N10  C9   105.65  3.000
 9UA  N10  N11  C12  120.10  3.000
 9UA  N10  N11  C7   112.11  3.000
 9UA  C12  N11  C7   127.77  3.000
 9UA  C22  N17  C18  119.43  3.000
 9UA  C18  N17  C9   118.83  3.000
 9UA  C22  N17  C9   121.72  3.000
 9UA  N30  N29  C28  105.45  3.000
 9UA  N29  N30  C32  120.20  3.000
 9UA  C32  N30  C31  127.41  3.000
 9UA  N29  N30  C31  112.39  3.000
 9UA  C36  N4   C2   124.32  3.000
 9UA  C36  N4   C5   115.06  3.000
 9UA  C2   N4   C5   120.54  3.000
 9UA  C16  O15  C14  107.47  3.000
 9UA  H27  C32  H26  108.97  3.000
 9UA  H27  C32  H25  109.00  3.000
 9UA  H26  C32  H25  109.20  3.000
 9UA  H27  C32  N30  108.97  3.000
 9UA  H26  C32  N30  110.45  3.000
 9UA  H25  C32  N30  110.23  3.000
 9UA  H12  C1   H11  108.39  3.000
 9UA  H12  C1   H10  107.46  3.000
 9UA  H11  C1   H10  107.96  3.000
 9UA  H12  C1   C2   112.09  3.000
 9UA  H11  C1   C2   108.87  3.000
 9UA  H10  C1   C2   111.93  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
 9UA  CONST_01  C9   N10  N11  C7      0.00   0.0  0
 9UA  CONST_02  N10  C9   C8   C7      0.00   0.0  0
 9UA  CONST_03  N10  N11  C7   C8      0.00   0.0  0
 9UA  CONST_04  N11  N10  C9   C8      0.00   0.0  0
 9UA  CONST_05  N11  C7   C8   C9      0.00   0.0  0
 9UA  CONST_06  C24  C23  C22  C21     0.00   0.0  0
 9UA  CONST_07  C24  C25  C26  C21     0.00   0.0  0
 9UA  CONST_08  C27  C25  C26  C21   180.00   0.0  0
 9UA  CONST_09  C25  C24  C23  C22     0.00   0.0  0
 9UA  CONST_10  C25  C26  C21  C22     0.00   0.0  0
 9UA  CONST_11  C27  C25  C24  C23   180.00   0.0  0
 9UA  CONST_12  C26  C25  C24  C23     0.00   0.0  0
 9UA  CONST_13  C26  C21  C22  C23     0.00   0.0  0
 9UA  CONST_16  N29  C28  C27  C25   180.00   0.0  0
 9UA  CONST_17  N30  C31  C27  C25   180.00   0.0  0
 9UA  CONST_20  N30  N29  C28  C27     0.00   0.0  0
 9UA  CONST_21  N29  N30  C31  C27     0.00   0.0  0
 9UA  CONST_22  N30  C31  C27  C28     0.00   0.0  0
 9UA  CONST_23  C31  N30  N29  C28     0.00   0.0  0
 9UA  CONST_24  N29  C28  C27  C31     0.00   0.0  0
 9UA  CONST_25  C12  N11  C7   C6      0.00   0.0  0
 9UA  CONST_26  N17  C9   C8   C7    180.00   0.0  0
 9UA  CONST_27  C12  N11  C7   C8    180.00   0.0  0
 9UA  CONST_28  C12  N11  N10  C9    180.00   0.0  0
 9UA  CONST_29  N17  C9   C8   C36     0.00   0.0  0
 9UA  CONST_30  N17  C9   N10  N11   180.00   0.0  0
 9UA  CONST_31  C33  C24  C23  C22   180.00   0.0  0
 9UA  CONST_32  C33  C24  C25  C26   180.00   0.0  0
 9UA  CONST_33  C33  C24  C25  C27     0.00   0.0  0
 9UA  CONST_34  C32  N30  C31  C27   180.00   0.0  0
 9UA  CONST_35  C32  N30  N29  C28   180.00   0.0  0
 9UA  CONST_36  H22  C26  C21  C20     0.00   0.0  0
 9UA  CONST_37  H21  C23  C22  C21   180.00   0.0  0
 9UA  CONST_38  H23  C28  C27  C25     0.00   0.0  0
 9UA  CONST_39  H24  C31  C27  C25     0.00   0.0  0
 9UA  CONST_40  O3   C2   N4   C5      0.00   0.0  0
 9UA  CONST_41  C1   C2   N4   C5    180.00   0.0  0
 9UA  CONST_42  C36  N4   C2   C1      0.00   0.0  0
 9UA  CONST_43  O3   C2   N4   C36   180.00   0.0  0
 9UA  Var_01    C12  C16  O15  C14    28.38  30.0  1
 9UA  Var_02    N11  C7   C6   C5    158.43  30.0  1
 9UA  Var_03    C8   C36  N4   C5     44.03  30.0  1
 9UA  Var_04    C36  N4   C5   C6    -67.21  30.0  1
 9UA  Var_05    N4   C5   C6   C7     48.69  30.0  1
 9UA  Var_06    N4   C36  C8   C7    -10.39  30.0  1
 9UA  Var_07    C22  N17  C9   C8    -58.63  30.0  2
 9UA  Var_08    C23  C22  N17  C9    -14.44  30.0  1
 9UA  Var_09    C19  C18  N17  C9   -137.20  30.0  1
 9UA  Var_10    O15  C14  C13  C12    35.00  30.0  1
 9UA  Var_11    C21  C20  C19  C18    46.96  30.0  1
 9UA  Var_12    C22  C21  C20  C19   -18.55  30.0  1
 9UA  Var_13    N17  C18  C19  C20   -59.86  30.0  1
 9UA  Var_14    F34  C33  C24  C23   -26.01  30.0  3
 9UA  Var_15    H25  C32  N30  C31   124.53  30.0  2
 9UA  Var_16    H10  C1   C2   N4     65.94  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
 9UA  chir_01  C12  C13  C16  N11  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
 9UA  plan-1  C25  0.020
 9UA  plan-1  C27  0.020
 9UA  plan-1  C28  0.020
 9UA  plan-1  C31  0.020
 9UA  plan-1  N29  0.020
 9UA  plan-1  N30  0.020
 9UA  plan-1  H23  0.020
 9UA  plan-1  H24  0.020
 9UA  plan-1  C32  0.020
 9UA  plan-2  C6   0.020
 9UA  plan-2  C7   0.020
 9UA  plan-2  C8   0.020
 9UA  plan-2  C9   0.020
 9UA  plan-2  C12  0.020
 9UA  plan-2  C36  0.020
 9UA  plan-2  N10  0.020
 9UA  plan-2  N11  0.020
 9UA  plan-2  N17  0.020
 9UA  plan-3  C20  0.020
 9UA  plan-3  C21  0.020
 9UA  plan-3  C22  0.020
 9UA  plan-3  C23  0.020
 9UA  plan-3  C24  0.020
 9UA  plan-3  C25  0.020
 9UA  plan-3  C26  0.020
 9UA  plan-3  C27  0.020
 9UA  plan-3  C33  0.020
 9UA  plan-3  N17  0.020
 9UA  plan-3  H21  0.020
 9UA  plan-3  H22  0.020
 9UA  plan-4  C5   0.020
 9UA  plan-4  C2   0.020
 9UA  plan-4  C36  0.020
 9UA  plan-4  N4   0.020
 9UA  plan-4  O3   0.020
 9UA  plan-4  C1   0.020

