# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 11:52:53 2021
#   Inital geometry file: a 152 line input string
#   Ligand name: 3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9~{H}-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNc1cc(F)cc2c1[nH]c3ncc(c4cnc(OCC(C)(C)C(O)=O)nc4)c(n5ccc(n5)C(F)(F)F)c23
#
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
 EZ9  EZ9  '3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9~{H}-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid'  ligand  63  40  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EZ9
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
 EZ9  C01  C  CH3   0  -0.688  19.6114   9.5664  36.5012
 EZ9  C02  C  CH2   0  -0.285  19.1059   8.6782  37.6214
 EZ9  N03  N  NH1   0  -0.688  20.0345   7.5925  37.8603
 EZ9  C04  C  CR6   0   0.379  19.7799   6.6398  38.8114
 EZ9  C05  C  CR16  0  -0.554  18.7250   6.7175  39.7166
 EZ9  C06  C  CR6   0   0.568  18.5454   5.7247  40.6798
 EZ9  C07  C  CR16  0  -0.592  19.3506   4.6254  40.8171
 EZ9  C08  C  CR56  0   0.048  20.4237   4.5356  39.9196
 EZ9  C09  C  CR56  0   0.291  20.6277   5.5238  38.9469
 EZ9  N10  N  NR15  0  -0.765  21.7341   5.2038  38.1881
 EZ9  C11  C  CR56  0   0.473  22.2578   4.0373  38.6372
 EZ9  C12  C  CR56  0  -0.003  21.4808   3.5787  39.7286
 EZ9  C13  C  CR6   0   0.323  21.8773   2.3831  40.3042
 EZ9  C14  C  CR6   0  -0.035  22.9865   1.7118  39.7938
 EZ9  C15  C  CR16  0  -0.115  23.6483   2.2856  38.6995
 EZ9  N16  N  N     0  -0.417  23.3082   3.4254  38.1224
 EZ9  C17  C  CR6   0  -0.109  23.4778   0.4521  40.3722
 EZ9  C18  C  CR16  0  -0.006  23.8210   0.3187  41.7106
 EZ9  N19  N  N     0  -0.455  24.2603  -0.8183  42.2279
 EZ9  C20  C  CR6   0   0.603  24.3732  -1.8398  41.3978
 EZ9  N21  N  N     0  -0.428  24.0908  -1.8368  40.1027
 EZ9  C22  C  CR16  0  -0.028  23.6438  -0.6982  39.6055
 EZ9  O23  O  O2    0  -0.457  24.8104  -3.0040  41.8543
 EZ9  C24  C  CH2   0  -0.132  25.1911  -3.1097  43.2234
 EZ9  C25  C  CT    0  -0.291  25.7464  -4.5152  43.4356
 EZ9  C26  C  CH3   0  -0.637  24.6536  -5.5667  43.2588
 EZ9  C27  C  CH3   0  -0.648  26.3022  -4.5883  44.8664
 EZ9  C28  C  C     0   0.588  26.8840  -4.7729  42.4578
 EZ9  O29  O  OH1   0  -0.594  27.7871  -3.7998  42.4664
 EZ9  O30  O  O     0  -0.432  26.9874  -5.7544  41.7666
 EZ9  N31  N  NR5   0  -0.412  21.1708   1.8453  41.4032
 EZ9  C32  C  CR15  0   0.013  21.0487   2.3904  42.6360
 EZ9  C33  C  CR15  0  -0.497  20.3490   1.4883  43.3937
 EZ9  C34  C  CR5   0   0.020  20.1047   0.4262  42.5081
 EZ9  N35  N  N     0  -0.274  20.6070   0.6488  41.3126
 EZ9  C36  C  CT    0   1.071  19.3777  -0.8434  42.7725
 EZ9  F37  F  F     0  -0.312  18.2861  -0.9664  42.0077
 EZ9  F38  F  F     0  -0.303  18.9827  -0.9060  44.0466
 EZ9  F39  F  F     0  -0.309  20.1385  -1.9163  42.5314
 EZ9  F40  F  F     0  -0.326  17.4976   5.8663  41.5137
 EZ9  H1   H  HCH3  0   0.244  18.9185  10.3897  36.3352
 EZ9  H2   H  HCH3  0   0.235  20.5876   9.9876  36.7419
 EZ9  H3   H  HCH3  0   0.232  19.6995   9.0132  35.5647
 EZ9  H4   H  HCH2  0   0.237  19.0104   9.2668  38.5371
 EZ9  H5   H  HCH2  0   0.224  18.1025   8.3050  37.3784
 EZ9  H6   H  HNH1  0   0.379  20.4780   7.2520  37.0206
 EZ9  H7   H  HCR6  0   0.292  18.0214   7.5376  39.6793
 EZ9  H8   H  HCR6  0   0.267  19.1574   3.8795  41.5747
 EZ9  H9   H  HNR5  0   0.416  22.1476   5.7598  37.4572
 EZ9  H10  H  HCR6  0   0.274  24.5192   1.7824  38.2940
 EZ9  H11  H  HCR6  0   0.278  23.7498   1.1597  42.3925
 EZ9  H12  H  HCR6  0   0.281  23.3975  -0.6938  38.5485
 EZ9  H13  H  HCH2  0   0.252  25.9302  -2.3462  43.4721
 EZ9  H14  H  HCH2  0   0.250  24.3258  -2.9606  43.8755
 EZ9  H15  H  HCH3  0   0.235  23.8419  -5.3658  43.9589
 EZ9  H16  H  HCH3  0   0.242  24.2364  -5.5730  42.2527
 EZ9  H17  H  HCH3  0   0.240  25.0319  -6.5661  43.4714
 EZ9  H18  H  HCH3  0   0.248  27.0770  -3.8448  45.0505
 EZ9  H19  H  HCH3  0   0.248  25.4966  -4.4183  45.5823
 EZ9  H20  H  HCH3  0   0.251  26.7187  -5.5753  45.0693
 EZ9  H21  H  HOH1  0   0.482  28.5059  -4.0071  41.8505
 EZ9  H22  H  HCR5  0   0.324  21.4704   3.3527  42.8768
 EZ9  H23  H  HCR5  0   0.289  20.0669   1.5859  44.4279

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
 EZ9  C01  C02  single    1.516  0.020  1.516
 EZ9  C02  N03  single    1.449  0.020  1.449
 EZ9  N03  C04  single    1.370  0.020  1.370
 EZ9  N10  C11  aromatic  1.355  0.020  1.355
 EZ9  N10  C09  aromatic  1.379  0.020  1.379
 EZ9  N16  C11  aromatic  1.320  0.020  1.320
 EZ9  N16  C15  aromatic  1.322  0.020  1.322
 EZ9  C11  C12  aromatic  1.416  0.020  1.416
 EZ9  C15  C14  aromatic  1.402  0.020  1.402
 EZ9  C04  C09  aromatic  1.408  0.020  1.408
 EZ9  C04  C05  aromatic  1.392  0.020  1.392
 EZ9  C09  C08  aromatic  1.402  0.020  1.402
 EZ9  C05  C06  aromatic  1.395  0.020  1.395
 EZ9  C12  C08  aromatic  1.439  0.020  1.439
 EZ9  C12  C13  aromatic  1.385  0.020  1.385
 EZ9  C22  N21  aromatic  1.320  0.020  1.320
 EZ9  C22  C17  aromatic  1.392  0.020  1.392
 EZ9  C08  C07  aromatic  1.402  0.020  1.402
 EZ9  C14  C13  aromatic  1.393  0.020  1.393
 EZ9  C14  C17  single    1.471  0.020  1.471
 EZ9  N21  C20  aromatic  1.326  0.020  1.326
 EZ9  C13  N31  single    1.413  0.020  1.413
 EZ9  C17  C18  aromatic  1.388  0.020  1.388
 EZ9  C06  C07  aromatic  1.370  0.020  1.370
 EZ9  C06  F40  single    1.347  0.020  1.347
 EZ9  N31  N35  aromatic  1.326  0.020  1.326
 EZ9  N31  C32  aromatic  1.354  0.020  1.354
 EZ9  C20  O23  single    1.325  0.020  1.325
 EZ9  C20  N19  aromatic  1.321  0.020  1.321
 EZ9  N35  C34  aromatic  1.316  0.020  1.316
 EZ9  C18  N19  aromatic  1.324  0.020  1.324
 EZ9  O23  C24  single    1.425  0.020  1.425
 EZ9  C26  C25  single    1.527  0.020  1.527
 EZ9  O30  C28  double    1.205  0.020  1.205
 EZ9  C32  C33  aromatic  1.370  0.020  1.370
 EZ9  C34  C36  single    1.487  0.020  1.487
 EZ9  C34  C33  aromatic  1.404  0.020  1.404
 EZ9  F37  C36  single    1.338  0.020  1.338
 EZ9  C28  C25  single    1.522  0.020  1.522
 EZ9  C28  O29  single    1.328  0.020  1.328
 EZ9  F39  C36  single    1.337  0.020  1.337
 EZ9  C25  C24  single    1.526  0.020  1.526
 EZ9  C25  C27  single    1.537  0.020  1.537
 EZ9  C36  F38  single    1.335  0.020  1.335
 EZ9  C01  H1   single    0.970  0.020  1.090
 EZ9  C01  H2   single    0.970  0.020  1.090
 EZ9  C01  H3   single    0.970  0.020  1.090
 EZ9  C02  H4   single    0.970  0.020  1.090
 EZ9  C02  H5   single    0.970  0.020  1.090
 EZ9  N03  H6   single    0.890  0.020  1.040
 EZ9  C05  H7   single    0.930  0.020  1.080
 EZ9  C07  H8   single    0.930  0.020  1.080
 EZ9  N10  H9   single    0.860  0.020  1.020
 EZ9  C15  H10  single    0.930  0.020  1.080
 EZ9  C18  H11  single    0.930  0.020  1.080
 EZ9  C22  H12  single    0.930  0.020  1.080
 EZ9  C24  H13  single    0.970  0.020  1.090
 EZ9  C24  H14  single    0.970  0.020  1.090
 EZ9  C26  H15  single    0.970  0.020  1.090
 EZ9  C26  H16  single    0.970  0.020  1.090
 EZ9  C26  H17  single    0.970  0.020  1.090
 EZ9  C27  H18  single    0.970  0.020  1.090
 EZ9  C27  H19  single    0.970  0.020  1.090
 EZ9  C27  H20  single    0.970  0.020  1.090
 EZ9  O29  H21  single    0.850  0.020  0.980
 EZ9  C32  H22  single    0.930  0.020  1.080
 EZ9  C33  H23  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
 EZ9  H3   C01  H2   108.24  3.000
 EZ9  H3   C01  H1   107.69  3.000
 EZ9  H2   C01  H1   108.14  3.000
 EZ9  H3   C01  C02  111.35  3.000
 EZ9  H2   C01  C02  111.21  3.000
 EZ9  H1   C01  C02  110.08  3.000
 EZ9  H5   C02  H4   106.78  3.000
 EZ9  H5   C02  N03  111.57  3.000
 EZ9  H4   C02  N03  108.76  3.000
 EZ9  H5   C02  C01  109.90  3.000
 EZ9  H4   C02  C01  109.43  3.000
 EZ9  N03  C02  C01  110.31  3.000
 EZ9  H6   N03  C04  115.14  3.000
 EZ9  H6   N03  C02  113.42  3.000
 EZ9  C04  N03  C02  121.10  3.000
 EZ9  C09  C04  C05  115.97  3.000
 EZ9  C05  C04  N03  123.60  3.000
 EZ9  C09  C04  N03  120.40  3.000
 EZ9  H7   C05  C06  118.68  3.000
 EZ9  H7   C05  C04  120.86  3.000
 EZ9  C06  C05  C04  120.45  3.000
 EZ9  F40  C06  C07  118.67  3.000
 EZ9  F40  C06  C05  116.93  3.000
 EZ9  C07  C06  C05  124.39  3.000
 EZ9  H8   C07  C08  122.80  3.000
 EZ9  H8   C07  C06  121.27  3.000
 EZ9  C08  C07  C06  115.93  3.000
 EZ9  C12  C08  C09  105.66  3.000
 EZ9  C12  C08  C07  133.64  3.000
 EZ9  C09  C08  C07  120.71  3.000
 EZ9  N10  C09  C08  109.57  3.000
 EZ9  C08  C09  C04  122.55  3.000
 EZ9  N10  C09  C04  127.88  3.000
 EZ9  H9   N10  C11  123.85  3.000
 EZ9  H9   N10  C09  126.91  3.000
 EZ9  C11  N10  C09  109.11  3.000
 EZ9  N16  C11  C12  125.95  3.000
 EZ9  C12  C11  N10  108.79  3.000
 EZ9  N16  C11  N10  125.25  3.000
 EZ9  C13  C12  C11  116.29  3.000
 EZ9  C13  C12  C08  136.84  3.000
 EZ9  C11  C12  C08  106.86  3.000
 EZ9  N31  C13  C14  119.97  3.000
 EZ9  N31  C13  C12  120.58  3.000
 EZ9  C14  C13  C12  119.44  3.000
 EZ9  C17  C14  C15  120.00  3.000
 EZ9  C17  C14  C13  122.31  3.000
 EZ9  C15  C14  C13  117.69  3.000
 EZ9  H10  C15  N16  116.32  3.000
 EZ9  H10  C15  C14  118.76  3.000
 EZ9  N16  C15  C14  124.90  3.000
 EZ9  C15  N16  C11  115.73  3.000
 EZ9  C22  C17  C18  114.97  3.000
 EZ9  C18  C17  C14  122.97  3.000
 EZ9  C22  C17  C14  122.06  3.000
 EZ9  H11  C18  N19  116.21  3.000
 EZ9  H11  C18  C17  121.02  3.000
 EZ9  N19  C18  C17  122.77  3.000
 EZ9  C20  N19  C18  116.54  3.000
 EZ9  O23  C20  N21  114.14  3.000
 EZ9  O23  C20  N19  119.42  3.000
 EZ9  N21  C20  N19  126.44  3.000
 EZ9  C22  N21  C20  116.23  3.000
 EZ9  H12  C22  N21  116.55  3.000
 EZ9  H12  C22  C17  120.39  3.000
 EZ9  N21  C22  C17  123.05  3.000
 EZ9  C24  O23  C20  118.97  3.000
 EZ9  H14  C24  H13  107.73  3.000
 EZ9  H14  C24  C25  109.30  3.000
 EZ9  H13  C24  C25  111.48  3.000
 EZ9  H14  C24  O23  110.57  3.000
 EZ9  H13  C24  O23  110.37  3.000
 EZ9  C25  C24  O23  107.41  3.000
 EZ9  C28  C25  C27  108.65  3.000
 EZ9  C27  C25  C26  109.51  3.000
 EZ9  C28  C25  C26  110.12  3.000
 EZ9  C27  C25  C24  107.75  3.000
 EZ9  C28  C25  C24  109.79  3.000
 EZ9  C26  C25  C24  110.96  3.000
 EZ9  H17  C26  H16  107.93  3.000
 EZ9  H17  C26  H15  107.59  3.000
 EZ9  H16  C26  H15  107.99  3.000
 EZ9  H17  C26  C25  111.14  3.000
 EZ9  H16  C26  C25  112.65  3.000
 EZ9  H15  C26  C25  109.37  3.000
 EZ9  H20  C27  H19  107.51  3.000
 EZ9  H20  C27  H18  108.34  3.000
 EZ9  H19  C27  H18  107.93  3.000
 EZ9  H20  C27  C25  110.76  3.000
 EZ9  H19  C27  C25  109.66  3.000
 EZ9  H18  C27  C25  112.46  3.000
 EZ9  O30  C28  O29  122.84  3.000
 EZ9  O29  C28  C25  112.35  3.000
 EZ9  O30  C28  C25  124.79  3.000
 EZ9  H21  O29  C28  110.11  3.000
 EZ9  N35  N31  C32  112.79  3.000
 EZ9  C32  N31  C13  126.89  3.000
 EZ9  N35  N31  C13  120.20  3.000
 EZ9  H22  C32  C33  131.61  3.000
 EZ9  H22  C32  N31  121.86  3.000
 EZ9  C33  C32  N31  106.53  3.000
 EZ9  H23  C33  C34  128.97  3.000
 EZ9  H23  C33  C32  127.26  3.000
 EZ9  C34  C33  C32  103.77  3.000
 EZ9  C36  C34  N35  119.52  3.000
 EZ9  C36  C34  C33  128.23  3.000
 EZ9  N35  C34  C33  112.25  3.000
 EZ9  C34  N35  N31  104.65  3.000
 EZ9  F39  C36  F38  107.62  3.000
 EZ9  F38  C36  F37  107.44  3.000
 EZ9  F39  C36  F37  106.70  3.000
 EZ9  F38  C36  C34  110.75  3.000
 EZ9  F39  C36  C34  112.02  3.000
 EZ9  F37  C36  C34  112.06  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
 EZ9  CONST_01  C11  N10  C09  C04   180.00   0.0  0
 EZ9  CONST_02  C12  C08  C09  C04   180.00   0.0  0
 EZ9  CONST_03  C07  C08  C09  C04     0.00   0.0  0
 EZ9  CONST_04  C07  C06  C05  C04     0.00   0.0  0
 EZ9  CONST_05  N10  C09  C04  C05   180.00   0.0  0
 EZ9  CONST_06  C08  C09  C04  C05     0.00   0.0  0
 EZ9  CONST_07  C08  C07  C06  C05     0.00   0.0  0
 EZ9  CONST_08  C09  C04  C05  C06     0.00   0.0  0
 EZ9  CONST_09  C09  C08  C07  C06     0.00   0.0  0
 EZ9  CONST_10  C12  C08  C07  C06   180.00   0.0  0
 EZ9  CONST_11  N10  C09  C08  C07   180.00   0.0  0
 EZ9  CONST_12  C11  C12  C08  C07   180.00   0.0  0
 EZ9  CONST_13  C13  C12  C08  C07     0.00   0.0  0
 EZ9  CONST_14  C11  N10  C09  C08     0.00   0.0  0
 EZ9  CONST_15  N10  C11  C12  C08     0.00   0.0  0
 EZ9  CONST_16  N16  C11  C12  C08   180.00   0.0  0
 EZ9  CONST_17  C14  C13  C12  C08   180.00   0.0  0
 EZ9  CONST_18  N31  C13  C12  C08     0.00   0.0  0
 EZ9  CONST_19  N16  C11  N10  C09   180.00   0.0  0
 EZ9  CONST_20  C12  C11  N10  C09     0.00   0.0  0
 EZ9  CONST_21  C11  C12  C08  C09     0.00   0.0  0
 EZ9  CONST_22  C13  C12  C08  C09   180.00   0.0  0
 EZ9  CONST_23  C15  N16  C11  N10   180.00   0.0  0
 EZ9  CONST_24  C13  C12  C11  N10   180.00   0.0  0
 EZ9  CONST_25  C12  C08  C09  N10     0.00   0.0  0
 EZ9  CONST_26  C14  C15  N16  C11     0.00   0.0  0
 EZ9  CONST_27  C14  C13  C12  C11     0.00   0.0  0
 EZ9  CONST_28  N31  C13  C12  C11   180.00   0.0  0
 EZ9  CONST_29  C15  N16  C11  C12     0.00   0.0  0
 EZ9  CONST_30  C15  C14  C13  C12     0.00   0.0  0
 EZ9  CONST_31  C17  C14  C13  C12   180.00   0.0  0
 EZ9  CONST_34  N16  C11  C12  C13     0.00   0.0  0
 EZ9  CONST_35  N16  C15  C14  C13     0.00   0.0  0
 EZ9  CONST_38  C34  N35  N31  C13   180.00   0.0  0
 EZ9  CONST_39  C33  C32  N31  C13   180.00   0.0  0
 EZ9  CONST_42  N21  C22  C17  C14   180.00   0.0  0
 EZ9  CONST_43  N19  C18  C17  C14   180.00   0.0  0
 EZ9  CONST_44  N31  C13  C14  C15   180.00   0.0  0
 EZ9  CONST_47  C17  C14  C15  N16   180.00   0.0  0
 EZ9  CONST_48  C20  N21  C22  C17     0.00   0.0  0
 EZ9  CONST_49  N31  C13  C14  C17     0.00   0.0  0
 EZ9  CONST_50  C20  N19  C18  C17     0.00   0.0  0
 EZ9  CONST_51  N21  C22  C17  C18     0.00   0.0  0
 EZ9  CONST_52  N21  C20  N19  C18     0.00   0.0  0
 EZ9  CONST_53  C22  N21  C20  N19     0.00   0.0  0
 EZ9  CONST_54  C22  C17  C18  N19     0.00   0.0  0
 EZ9  CONST_55  C33  C34  N35  N31     0.00   0.0  0
 EZ9  CONST_56  C34  C33  C32  N31     0.00   0.0  0
 EZ9  CONST_57  C34  N35  N31  C32     0.00   0.0  0
 EZ9  CONST_58  N35  C34  C33  C32     0.00   0.0  0
 EZ9  CONST_59  N35  N31  C32  C33     0.00   0.0  0
 EZ9  CONST_60  N10  C09  C04  N03     0.00   0.0  0
 EZ9  CONST_61  C08  C09  C04  N03   180.00   0.0  0
 EZ9  CONST_62  C06  C05  C04  N03   180.00   0.0  0
 EZ9  CONST_63  F40  C06  C05  C04   180.00   0.0  0
 EZ9  CONST_64  F40  C06  C07  C08   180.00   0.0  0
 EZ9  CONST_65  O23  C20  N19  C18   180.00   0.0  0
 EZ9  CONST_66  O23  C20  N21  C22   180.00   0.0  0
 EZ9  CONST_67  C36  C34  N35  N31   180.00   0.0  0
 EZ9  CONST_68  C36  C34  C33  C32   180.00   0.0  0
 EZ9  CONST_69  H9   N10  C09  C04     0.00   0.0  0
 EZ9  CONST_70  H8   C07  C06  C05   180.00   0.0  0
 EZ9  CONST_71  H7   C05  C06  C07   180.00   0.0  0
 EZ9  CONST_72  H10  C15  N16  C11   180.00   0.0  0
 EZ9  CONST_73  H22  C32  N31  C13     0.00   0.0  0
 EZ9  CONST_74  H12  C22  C17  C14     0.00   0.0  0
 EZ9  CONST_75  H11  C18  C17  C14     0.00   0.0  0
 EZ9  CONST_76  H23  C33  C32  N31   180.00   0.0  0
 EZ9  CONST_77  C09  C04  N03  C02   180.00   0.0  0
 EZ9  CONST_78  C05  C04  N03  C02     0.00   0.0  0
 EZ9  CONST_80  H21  O29  C28  C25   180.00   0.0  0
 EZ9  Var_01    F37  C36  C34  C33   117.78  30.0  2
 EZ9  Var_02    C04  N03  C02  C01  -178.69  30.0  3
 EZ9  Var_03    C25  C24  O23  C20  -175.78  30.0  3
 EZ9  Var_04    C26  C25  C24  O23   -66.28  30.0  3
 EZ9  Var_05    O30  C28  C25  C24  -131.15  30.0  2
 EZ9  Var_06    H1   C01  C02  N03  -179.12  30.0  3
 EZ9  Var_07    H15  C26  C25  C24   -57.77  30.0  3
 EZ9  Var_08    H18  C27  C25  C24   -58.28  30.0  3

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
 EZ9  plan-1  C13  0.020
 EZ9  plan-1  N31  0.020
 EZ9  plan-1  C32  0.020
 EZ9  plan-1  C33  0.020
 EZ9  plan-1  C34  0.020
 EZ9  plan-1  N35  0.020
 EZ9  plan-1  C36  0.020
 EZ9  plan-1  H22  0.020
 EZ9  plan-1  H23  0.020
 EZ9  plan-2  C14  0.020
 EZ9  plan-2  C17  0.020
 EZ9  plan-2  C18  0.020
 EZ9  plan-2  N19  0.020
 EZ9  plan-2  C20  0.020
 EZ9  plan-2  N21  0.020
 EZ9  plan-2  C22  0.020
 EZ9  plan-2  O23  0.020
 EZ9  plan-2  H11  0.020
 EZ9  plan-2  H12  0.020
 EZ9  plan-3  N03  0.020
 EZ9  plan-3  C04  0.020
 EZ9  plan-3  C05  0.020
 EZ9  plan-3  C06  0.020
 EZ9  plan-3  C07  0.020
 EZ9  plan-3  C08  0.020
 EZ9  plan-3  C09  0.020
 EZ9  plan-3  N10  0.020
 EZ9  plan-3  C11  0.020
 EZ9  plan-3  C12  0.020
 EZ9  plan-3  C13  0.020
 EZ9  plan-3  C14  0.020
 EZ9  plan-3  C15  0.020
 EZ9  plan-3  N16  0.020
 EZ9  plan-3  C17  0.020
 EZ9  plan-3  N31  0.020
 EZ9  plan-3  F40  0.020
 EZ9  plan-3  H7   0.020
 EZ9  plan-3  H8   0.020
 EZ9  plan-3  H9   0.020
 EZ9  plan-3  H10  0.020
 EZ9  plan-4  C02  0.020
 EZ9  plan-4  N03  0.020
 EZ9  plan-4  C04  0.020
 EZ9  plan-4  H6   0.020
 EZ9  plan-5  C25  0.020
 EZ9  plan-5  C28  0.020
 EZ9  plan-5  O29  0.020
 EZ9  plan-5  O30  0.020
 EZ9  plan-5  H21  0.020

