# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Sep 20 22:51:41 2022
#   Inital geometry file: a 156 line input string
#   Ligand name: 5-[4-butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)c3c(C)ncc(C(O)=O)c3C
#
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
 81O  81O  "5-[4-butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid"  ligand  63  37  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_81O
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
 81O  C1   C  C     0   0.470  19.5205  -0.9948  33.4991
 81O  C10  C  CR16  0  -0.359  16.5253   4.6429  36.7196
 81O  C11  C  CR16  0  -0.271  17.4603   3.6374  36.5132
 81O  C12  C  CH2   0  -0.357  13.3471   2.5961  37.1164
 81O  C13  C  C     0   0.505  11.8438   3.7143  38.7167
 81O  C15  C  CR6   0   0.594  12.2175   5.1442  40.7379
 81O  C16  C  CR16  0  -0.435  12.0072   5.5121  42.0508
 81O  C17  C  CR6   0  -0.181  11.1877   4.7131  42.8346
 81O  C18  C  CR16  0  -0.270  10.5985   3.5711  42.3026
 81O  C19  C  CR16  0  -0.235  10.8303   3.2308  40.9799
 81O  C2   C  CR6   0  -0.178  19.2083  -0.2978  34.7730
 81O  C20  C  CT    0   1.056  10.8869   5.1068  44.2497
 81O  C21  C  CH2   0  -0.223  14.4743   6.6095  37.0717
 81O  C22  C  CH2   0  -0.458  14.5892   7.1687  35.6653
 81O  C23  C  CH2   0  -0.416  13.3477   6.9378  34.8127
 81O  C24  C  CH3   0  -0.659  13.4467   7.6276  33.4597
 81O  C4   C  CR6   0  -0.261  11.6485   4.0169  40.1772
 81O  C41  C  CR6   0   0.231  18.8414   0.7288  37.2753
 81O  C42  C  CH3   0  -0.739  18.6614   1.2476  38.6693
 81O  C44  C  CR16  0  -0.066  19.9358  -0.7029  35.8851
 81O  C45  C  CR6   0   0.218  18.2550   0.7195  34.9267
 81O  C46  C  CH3   0  -0.737  17.4745   1.2866  33.7770
 81O  C5   C  CR6   0  -0.042  18.0771   1.2320  36.2150
 81O  C6   C  CR6   0  -0.023  17.0844   2.3029  36.4751
 81O  C7   C  CR16  0  -0.315  15.7412   1.9936  36.6764
 81O  C8   C  CR6   0   0.011  14.7864   2.9742  36.8910
 81O  C9   C  CR6   0   0.379  15.1828   4.3210  36.9004
 81O  F30  F  F     0  -0.306  10.9276   4.0593  45.0792
 81O  F31  F  F     0  -0.310   9.6592   5.6339  44.3541
 81O  F32  F  F     0  -0.300  11.7453   6.0154  44.7200
 81O  N27  N  NH1   0  -0.595  12.9034   2.9431  38.4520
 81O  N43  N  N     0  -0.426  19.7590  -0.2183  37.1016
 81O  O25  O  OH1   0  -0.584  18.4570  -1.1919  32.7337
 81O  O26  O  O     0  -0.428  20.6255  -1.3859  33.2126
 81O  O28  O  O     0  -0.461  11.0602   4.1480  37.8903
 81O  O33  O  O2    0  -0.474  14.2024   5.2146  37.1023
 81O  H1   H  HCR6  0   0.278  16.8651   5.6692  36.7278
 81O  H2   H  HCR6  0   0.255  18.4982   3.9104  36.3660
 81O  H3   H  HCH2  0   0.268  12.6906   3.0940  36.4038
 81O  H4   H  HCH2  0   0.269  13.2302   1.5216  36.9604
 81O  H5   H  HCR6  0   0.297  12.4802   6.4068  42.4332
 81O  H6   H  HCR6  0   0.283   9.9575   2.9412  42.9048
 81O  H7   H  HCR6  0   0.286  10.3691   2.3427  40.5677
 81O  H8   H  HCH2  0   0.238  15.3630   6.8449  37.6654
 81O  H9   H  HCH2  0   0.250  13.6232   7.0676  37.5759
 81O  H10  H  HCH2  0   0.231  15.4695   6.7688  35.1534
 81O  H11  H  HCH2  0   0.233  14.7660   8.2439  35.7703
 81O  H12  H  HCH2  0   0.214  12.4672   7.3054  35.3485
 81O  H13  H  HCH2  0   0.221  13.1905   5.8665  34.6650
 81O  H14  H  HCH3  0   0.227  12.5582   7.4490  32.8535
 81O  H15  H  HCH3  0   0.217  13.5572   8.7072  33.5763
 81O  H16  H  HCH3  0   0.217  14.3094   7.2680  32.8960
 81O  H17  H  HCH3  0   0.254  19.2972   0.6973  39.3593
 81O  H18  H  HCH3  0   0.257  18.9154   2.3066  38.7362
 81O  H19  H  HCH3  0   0.254  17.6254   1.1541  38.9980
 81O  H20  H  HCR6  0   0.271  20.6889  -1.4767  35.7828
 81O  H21  H  HCH3  0   0.262  16.5943   0.6789  33.5626
 81O  H22  H  HCH3  0   0.258  17.1267   2.2910  34.0036
 81O  H23  H  HCH3  0   0.255  18.0673   1.3364  32.8668
 81O  H24  H  HCR6  0   0.250  15.4260   0.9558  36.6609
 81O  H25  H  HNH1  0   0.410  13.4725   2.6288  39.2232
 81O  H26  H  HOH1  0   0.485  18.7187  -1.6415  31.9149
 81O  F29  F  F     0  -0.295  13.0021   5.9151  39.9755

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
 81O  C24  C23  single    1.522  0.020  1.522
 81O  O26  C1   double    1.207  0.020  1.207
 81O  C46  C45  single    1.501  0.020  1.501
 81O  O25  C1   single    1.325  0.020  1.325
 81O  C23  C22  single    1.524  0.020  1.524
 81O  C1   C2   single    1.485  0.020  1.485
 81O  C22  C21  single    1.518  0.020  1.518
 81O  C45  C2   aromatic  1.403  0.020  1.403
 81O  C45  C5   aromatic  1.398  0.020  1.398
 81O  C2   C44  aromatic  1.389  0.020  1.389
 81O  C10  C11  aromatic  1.388  0.020  1.388
 81O  C10  C9   aromatic  1.392  0.020  1.392
 81O  C11  C6   aromatic  1.387  0.020  1.387
 81O  O33  C9   single    1.342  0.020  1.342
 81O  O33  C21  single    1.421  0.020  1.421
 81O  C9   C8   aromatic  1.404  0.020  1.404
 81O  C6   C5   single    1.483  0.020  1.483
 81O  C6   C7   aromatic  1.393  0.020  1.393
 81O  C5   C41  aromatic  1.401  0.020  1.401
 81O  C8   C7   aromatic  1.385  0.020  1.385
 81O  C8   C12  single    1.505  0.020  1.505
 81O  C44  N43  aromatic  1.321  0.020  1.321
 81O  C12  N27  single    1.449  0.020  1.449
 81O  C41  N43  aromatic  1.330  0.020  1.330
 81O  C41  C42  single    1.498  0.020  1.498
 81O  N27  C13  single    1.337  0.020  1.337
 81O  O28  C13  double    1.219  0.020  1.219
 81O  C13  C4   single    1.504  0.020  1.504
 81O  C4   C15  aromatic  1.382  0.020  1.382
 81O  C4   C19  aromatic  1.390  0.020  1.390
 81O  F29  C15  single    1.338  0.020  1.338
 81O  C15  C16  aromatic  1.380  0.020  1.380
 81O  C19  C18  aromatic  1.385  0.020  1.385
 81O  C16  C17  aromatic  1.387  0.020  1.387
 81O  C18  C17  aromatic  1.391  0.020  1.391
 81O  C17  C20  single    1.499  0.020  1.499
 81O  C20  F31  single    1.340  0.020  1.340
 81O  C20  F32  single    1.336  0.020  1.336
 81O  C20  F30  single    1.337  0.020  1.337
 81O  C10  H1   single    0.930  0.020  1.080
 81O  C11  H2   single    0.930  0.020  1.080
 81O  C12  H3   single    0.970  0.020  1.090
 81O  C12  H4   single    0.970  0.020  1.090
 81O  C16  H5   single    0.930  0.020  1.080
 81O  C18  H6   single    0.930  0.020  1.080
 81O  C19  H7   single    0.930  0.020  1.080
 81O  C21  H8   single    0.970  0.020  1.090
 81O  C21  H9   single    0.970  0.020  1.090
 81O  C22  H10  single    0.970  0.020  1.090
 81O  C22  H11  single    0.970  0.020  1.090
 81O  C23  H12  single    0.970  0.020  1.090
 81O  C23  H13  single    0.970  0.020  1.090
 81O  C24  H14  single    0.970  0.020  1.090
 81O  C24  H15  single    0.970  0.020  1.090
 81O  C24  H16  single    0.970  0.020  1.090
 81O  C42  H17  single    0.970  0.020  1.090
 81O  C42  H18  single    0.970  0.020  1.090
 81O  C42  H19  single    0.970  0.020  1.090
 81O  C44  H20  single    0.930  0.020  1.080
 81O  C46  H21  single    0.970  0.020  1.090
 81O  C46  H22  single    0.970  0.020  1.090
 81O  C46  H23  single    0.970  0.020  1.090
 81O  C7   H24  single    0.930  0.020  1.080
 81O  N27  H25  single    0.860  0.020  1.020
 81O  O25  H26  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
 81O  O26  C1   O25  123.35  3.000
 81O  O25  C1   C2   113.36  3.000
 81O  O26  C1   C2   123.24  3.000
 81O  H1   C10  C9   121.43  3.000
 81O  H1   C10  C11  118.49  3.000
 81O  C9   C10  C11  120.08  3.000
 81O  H2   C11  C6   119.89  3.000
 81O  H2   C11  C10  118.88  3.000
 81O  C6   C11  C10  121.23  3.000
 81O  H4   C12  H3   106.96  3.000
 81O  H4   C12  N27  109.54  3.000
 81O  H3   C12  N27  107.99  3.000
 81O  H4   C12  C8   109.16  3.000
 81O  H3   C12  C8   111.31  3.000
 81O  N27  C12  C8   111.75  3.000
 81O  O28  C13  N27  125.49  3.000
 81O  O28  C13  C4   120.22  3.000
 81O  N27  C13  C4   114.27  3.000
 81O  F29  C15  C4   118.70  3.000
 81O  F29  C15  C16  118.55  3.000
 81O  C4   C15  C16  122.75  3.000
 81O  H5   C16  C17  122.34  3.000
 81O  H5   C16  C15  119.36  3.000
 81O  C17  C16  C15  118.31  3.000
 81O  C20  C17  C18  119.45  3.000
 81O  C20  C17  C16  120.04  3.000
 81O  C18  C17  C16  120.47  3.000
 81O  H6   C18  C19  119.19  3.000
 81O  H6   C18  C17  121.08  3.000
 81O  C19  C18  C17  119.74  3.000
 81O  H7   C19  C4   119.67  3.000
 81O  H7   C19  C18  119.60  3.000
 81O  C4   C19  C18  120.73  3.000
 81O  C45  C2   C44  118.67  3.000
 81O  C44  C2   C1   116.08  3.000
 81O  C45  C2   C1   125.25  3.000
 81O  F32  C20  F31  107.08  3.000
 81O  F32  C20  F30  107.16  3.000
 81O  F31  C20  F30  106.72  3.000
 81O  F30  C20  C17  111.96  3.000
 81O  F32  C20  C17  112.46  3.000
 81O  F31  C20  C17  111.14  3.000
 81O  H9   C21  H8   107.01  3.000
 81O  H9   C21  O33  104.66  3.000
 81O  H8   C21  O33  110.78  3.000
 81O  H9   C21  C22  109.44  3.000
 81O  H8   C21  C22  111.22  3.000
 81O  O33  C21  C22  113.33  3.000
 81O  H11  C22  H10  105.90  3.000
 81O  H11  C22  C23  109.52  3.000
 81O  H10  C22  C23  109.78  3.000
 81O  H11  C22  C21  106.57  3.000
 81O  H10  C22  C21  111.09  3.000
 81O  C23  C22  C21  113.64  3.000
 81O  H13  C23  H12  106.25  3.000
 81O  H13  C23  C24  109.48  3.000
 81O  H12  C23  C24  109.59  3.000
 81O  H13  C23  C22  109.96  3.000
 81O  H12  C23  C22  109.31  3.000
 81O  C24  C23  C22  112.07  3.000
 81O  H16  C24  H15  107.52  3.000
 81O  H16  C24  H14  107.64  3.000
 81O  H15  C24  H14  107.69  3.000
 81O  H16  C24  C23  111.17  3.000
 81O  H15  C24  C23  111.10  3.000
 81O  H14  C24  C23  111.53  3.000
 81O  C19  C4   C15  118.00  3.000
 81O  C19  C4   C13  121.57  3.000
 81O  C15  C4   C13  120.31  3.000
 81O  N43  C41  C5   122.24  3.000
 81O  N43  C41  C42  116.80  3.000
 81O  C5   C41  C42  120.96  3.000
 81O  H19  C42  H18  106.61  3.000
 81O  H19  C42  H17  108.71  3.000
 81O  H18  C42  H17  108.42  3.000
 81O  H19  C42  C41  111.39  3.000
 81O  H18  C42  C41  111.42  3.000
 81O  H17  C42  C41  110.17  3.000
 81O  H20  C44  N43  116.19  3.000
 81O  H20  C44  C2   119.75  3.000
 81O  N43  C44  C2   124.05  3.000
 81O  C5   C45  C46  120.09  3.000
 81O  C5   C45  C2   116.96  3.000
 81O  C46  C45  C2   122.93  3.000
 81O  H23  C46  H22  107.86  3.000
 81O  H23  C46  H21  107.51  3.000
 81O  H22  C46  H21  107.31  3.000
 81O  H23  C46  C45  112.03  3.000
 81O  H22  C46  C45  110.85  3.000
 81O  H21  C46  C45  111.08  3.000
 81O  C6   C5   C45  120.76  3.000
 81O  C6   C5   C41  119.47  3.000
 81O  C45  C5   C41  119.78  3.000
 81O  C7   C6   C5   120.69  3.000
 81O  C7   C6   C11  118.10  3.000
 81O  C5   C6   C11  121.21  3.000
 81O  H24  C7   C8   118.63  3.000
 81O  H24  C7   C6   119.38  3.000
 81O  C8   C7   C6   121.99  3.000
 81O  C9   C8   C7   119.04  3.000
 81O  C7   C8   C12  120.29  3.000
 81O  C9   C8   C12  120.67  3.000
 81O  O33  C9   C8   115.69  3.000
 81O  C8   C9   C10  119.55  3.000
 81O  O33  C9   C10  124.75  3.000
 81O  H25  N27  C13  118.40  3.000
 81O  H25  N27  C12  117.20  3.000
 81O  C13  N27  C12  124.27  3.000
 81O  C44  N43  C41  118.28  3.000
 81O  H26  O25  C1   109.87  3.000
 81O  C9   O33  C21  120.70  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
 81O  CONST_01  C5   C6   C11  C10   180.00   0.0  0
 81O  CONST_02  C7   C6   C11  C10     0.00   0.0  0
 81O  CONST_03  C7   C8   C9   C10     0.00   0.0  0
 81O  CONST_04  C8   C9   C10  C11     0.00   0.0  0
 81O  CONST_07  C8   C7   C6   C11     0.00   0.0  0
 81O  CONST_08  C18  C19  C4   C15     0.00   0.0  0
 81O  CONST_09  C18  C17  C16  C15     0.00   0.0  0
 81O  CONST_10  C19  C4   C15  C16     0.00   0.0  0
 81O  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 81O  CONST_12  C4   C15  C16  C17     0.00   0.0  0
 81O  CONST_13  C4   C19  C18  C17     0.00   0.0  0
 81O  CONST_14  C6   C5   C45  C2    180.00   0.0  0
 81O  CONST_15  C41  C5   C45  C2      0.00   0.0  0
 81O  CONST_16  C41  N43  C44  C2      0.00   0.0  0
 81O  CONST_18  C5   C45  C2   C44     0.00   0.0  0
 81O  CONST_19  C5   C41  N43  C44     0.00   0.0  0
 81O  CONST_20  N43  C44  C2   C45     0.00   0.0  0
 81O  CONST_22  N43  C41  C5   C45     0.00   0.0  0
 81O  CONST_23  C8   C7   C6   C5    180.00   0.0  0
 81O  CONST_24  C9   C10  C11  C6      0.00   0.0  0
 81O  CONST_25  N43  C41  C5   C6    180.00   0.0  0
 81O  CONST_26  C9   C8   C7   C6      0.00   0.0  0
 81O  CONST_27  C5   C45  C2   C1    180.00   0.0  0
 81O  CONST_28  N43  C44  C2   C1    180.00   0.0  0
 81O  CONST_29  C12  C8   C9   C10   180.00   0.0  0
 81O  CONST_30  O33  C9   C10  C11   180.00   0.0  0
 81O  CONST_31  C6   C7   C8   C12   180.00   0.0  0
 81O  CONST_32  C16  C15  C4   C13   180.00   0.0  0
 81O  CONST_33  C18  C19  C4   C13   180.00   0.0  0
 81O  CONST_34  C20  C17  C16  C15   180.00   0.0  0
 81O  CONST_35  F29  C15  C16  C17   180.00   0.0  0
 81O  CONST_36  F29  C15  C4   C19   180.00   0.0  0
 81O  CONST_37  C20  C17  C18  C19   180.00   0.0  0
 81O  CONST_38  C46  C45  C5   C41   180.00   0.0  0
 81O  CONST_39  C45  C5   C41  C42   180.00   0.0  0
 81O  CONST_40  C6   C5   C41  C42     0.00   0.0  0
 81O  CONST_41  C44  N43  C41  C42   180.00   0.0  0
 81O  CONST_42  C46  C45  C2   C44   180.00   0.0  0
 81O  CONST_43  C6   C5   C45  C46     0.00   0.0  0
 81O  CONST_44  O33  C9   C8   C7    180.00   0.0  0
 81O  CONST_45  H24  C7   C6   C11   180.00   0.0  0
 81O  CONST_46  H7   C19  C4   C15   180.00   0.0  0
 81O  CONST_47  H6   C18  C17  C16   180.00   0.0  0
 81O  CONST_48  H7   C19  C18  C17   180.00   0.0  0
 81O  CONST_49  H5   C16  C17  C18   180.00   0.0  0
 81O  CONST_50  H5   C16  C15  C4    180.00   0.0  0
 81O  CONST_51  H6   C18  C19  C4    180.00   0.0  0
 81O  CONST_52  H20  C44  N43  C41   180.00   0.0  0
 81O  CONST_53  H20  C44  C2   C45   180.00   0.0  0
 81O  CONST_54  H2   C11  C6   C5      0.00   0.0  0
 81O  CONST_55  H24  C7   C6   C5      0.00   0.0  0
 81O  CONST_56  H1   C10  C11  C6    180.00   0.0  0
 81O  CONST_57  H2   C11  C6   C7    180.00   0.0  0
 81O  CONST_58  H1   C10  C9   C8    180.00   0.0  0
 81O  CONST_59  H2   C11  C10  C9    180.00   0.0  0
 81O  CONST_60  H24  C7   C8   C9    180.00   0.0  0
 81O  CONST_61  C4   C13  N27  C12   180.00   0.0  0
 81O  CONST_62  H25  N27  C13  C4      0.00   0.0  0
 81O  CONST_63  H26  O25  C1   C2    180.00   0.0  0
 81O  CONST_64  O28  C13  N27  C12     0.00   0.0  0
 81O  CONST_65  H25  N27  C13  O28   180.00   0.0  0
 81O  CONST_66  H26  O25  C1   O26     0.00   0.0  0
 81O  Var_01    C21  O33  C9   C10     3.54  30.0  1
 81O  Var_02    N27  C13  C4   C15    91.25  30.0  2
 81O  Var_03    O28  C13  C4   C15   -89.66  30.0  2
 81O  Var_04    F31  C20  C17  C16   102.75  30.0  2
 81O  Var_05    F32  C20  C17  C16   -17.29  30.0  2
 81O  Var_06    F30  C20  C17  C16  -138.01  30.0  2
 81O  Var_07    F31  C20  C17  C18   -74.83  30.0  2
 81O  Var_08    F32  C20  C17  C18   165.13  30.0  2
 81O  Var_09    F30  C20  C17  C18    44.41  30.0  2
 81O  Var_10    N27  C13  C4   C19   -92.91  30.0  2
 81O  Var_11    O28  C13  C4   C19    86.17  30.0  2
 81O  Var_12    C8   C9   O33  C21  -177.12  30.0  2
 81O  Var_13    O26  C1   C2   C44   -33.70  30.0  2
 81O  Var_14    O25  C1   C2   C44   143.75  30.0  2
 81O  Var_15    O26  C1   C2   C45   146.13  30.0  2
 81O  Var_16    O25  C1   C2   C45   -36.42  30.0  2
 81O  Var_17    N27  C12  C8   C7    114.78  30.0  2
 81O  Var_18    N27  C12  C8   C9    -64.94  30.0  2
 81O  Var_19    H21  C46  C45  C2     84.68  30.0  2
 81O  Var_20    H22  C46  C45  C2   -156.11  30.0  2
 81O  Var_21    H23  C46  C45  C2    -35.57  30.0  2
 81O  Var_22    H21  C46  C45  C5    -97.28  30.0  2
 81O  Var_23    H22  C46  C45  C5     21.92  30.0  2
 81O  Var_24    H23  C46  C45  C5    142.46  30.0  2
 81O  Var_25    H17  C42  C41  C5    176.68  30.0  2
 81O  Var_26    H18  C42  C41  C5    -62.95  30.0  2
 81O  Var_27    H19  C42  C41  C5     55.96  30.0  2
 81O  Var_28    H3   C12  C8   C7   -124.38  30.0  2
 81O  Var_29    H4   C12  C8   C7     -6.54  30.0  2
 81O  Var_30    H3   C12  C8   C9     55.90  30.0  2
 81O  Var_31    H4   C12  C8   C9    173.74  30.0  2
 81O  Var_32    H17  C42  C41  N43    -3.64  30.0  2
 81O  Var_33    H18  C42  C41  N43   116.73  30.0  2
 81O  Var_34    H19  C42  C41  N43  -124.36  30.0  2
 81O  Var_35    C8   C12  N27  C13   124.42  30.0  2
 81O  Var_36    C9   O33  C21  C22    78.93  30.0  1
 81O  Var_37    H25  N27  C12  C8    -51.33  30.0  3
 81O  Var_38    H8   C21  O33  C9    -46.88  30.0  3
 81O  Var_39    H9   C21  O33  C9   -161.89  30.0  3
 81O  Var_40    C24  C23  C22  C21   174.44  30.0  2
 81O  Var_41    O33  C21  C22  C23    57.56  30.0  3
 81O  Var_42    H3   C12  N27  C13     1.67  30.0  2
 81O  Var_43    H4   C12  N27  C13  -114.48  30.0  2
 81O  Var_44    H12  C23  C22  C21    52.74  30.0  2
 81O  Var_45    H13  C23  C22  C21   -63.54  30.0  2
 81O  Var_46    H14  C24  C23  C22   179.47  30.0  3
 81O  Var_47    H15  C24  C23  C22   -60.37  30.0  3
 81O  Var_48    H16  C24  C23  C22    59.32  30.0  3
 81O  Var_49    H8   C21  C22  C23  -176.86  30.0  3
 81O  Var_50    H9   C21  C22  C23   -58.83  30.0  3
 81O  Var_51    H10  C22  C23  C24   -60.47  30.0  3
 81O  Var_52    H11  C22  C23  C24    55.40  30.0  3
 81O  Var_53    H10  C22  C21  O33   -66.82  30.0  1
 81O  Var_54    H11  C22  C21  O33   178.27  30.0  1

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
 81O  plan-1  C10  0.020
 81O  plan-1  C11  0.020
 81O  plan-1  C12  0.020
 81O  plan-1  C5   0.020
 81O  plan-1  C6   0.020
 81O  plan-1  C7   0.020
 81O  plan-1  C8   0.020
 81O  plan-1  C9   0.020
 81O  plan-1  O33  0.020
 81O  plan-1  H1   0.020
 81O  plan-1  H2   0.020
 81O  plan-1  H24  0.020
 81O  plan-2  C13  0.020
 81O  plan-2  C15  0.020
 81O  plan-2  C16  0.020
 81O  plan-2  C17  0.020
 81O  plan-2  C18  0.020
 81O  plan-2  C19  0.020
 81O  plan-2  C20  0.020
 81O  plan-2  C4   0.020
 81O  plan-2  H5   0.020
 81O  plan-2  H6   0.020
 81O  plan-2  H7   0.020
 81O  plan-2  F29  0.020
 81O  plan-3  C1   0.020
 81O  plan-3  C2   0.020
 81O  plan-3  C41  0.020
 81O  plan-3  C42  0.020
 81O  plan-3  C44  0.020
 81O  plan-3  C45  0.020
 81O  plan-3  C46  0.020
 81O  plan-3  C5   0.020
 81O  plan-3  C6   0.020
 81O  plan-3  N43  0.020
 81O  plan-3  H20  0.020
 81O  plan-4  C12  0.020
 81O  plan-4  C13  0.020
 81O  plan-4  C4   0.020
 81O  plan-4  N27  0.020
 81O  plan-4  O28  0.020
 81O  plan-4  H25  0.020
 81O  plan-5  C1   0.020
 81O  plan-5  C2   0.020
 81O  plan-5  O25  0.020
 81O  plan-5  O26  0.020
 81O  plan-5  H26  0.020

