# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 15:37:33 2022
#   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  62  40  .  2022-03-18  2022-03-18
;
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  -0.683  19.5884   9.5452  36.4443
 EZ9  C02  C  CH2    0  -0.286  19.0932   8.6378  37.5535
 EZ9  N03  N  NH1    0  -0.686  20.0289   7.5556  37.7778
 EZ9  C04  C  CR6    0   0.376  19.7912   6.6079  38.7392
 EZ9  C05  C  CR16   0  -0.554  18.7412   6.6895  39.6499
 EZ9  C06  C  CR6    0   0.570  18.5711   5.7093  40.6268
 EZ9  C07  C  CR16   0  -0.591  19.3887   4.6217  40.7812
 EZ9  C08  C  CR56   0   0.043  20.4561   4.5258  39.8773
 EZ9  C09  C  CR56   0   0.293  20.6444   5.4960  38.8820
 EZ9  N10  N  NR15   0  -0.764  21.7399   5.1601  38.1130
 EZ9  C11  C  CR56   0   0.469  22.2623   3.9961  38.5694
 EZ9  C12  C  CR56   0  -0.003  21.5091   3.5645  39.6871
 EZ9  C13  C  CR6    0   0.318  21.9130   2.3807  40.2820
 EZ9  C14  C  CR6    0  -0.025  22.9955   1.6807  39.7511
 EZ9  C15  C  CR16   0  -0.120  23.6317   2.2286  38.6274
 EZ9  N16  N  N      0  -0.415  23.2930   3.3633  38.0400
 EZ9  C17  C  CR6    0  -0.109  23.4830   0.4157  40.3202
 EZ9  C18  C  CR16   0  -0.014  23.8018   0.2510  41.6617
 EZ9  N19  N  N      0  -0.456  24.2255  -0.8974  42.1641
 EZ9  C20  C  CR6    0   0.596  24.3559  -1.9065  41.3169
 EZ9  N21  N  N      0  -0.428  24.1022  -1.8691  40.0130
 EZ9  C22  C  CR16   0  -0.036  23.6658  -0.7199  39.5339
 EZ9  O23  O  O2     0  -0.450  24.7781  -3.0768  41.7522
 EZ9  C24  C  CH2    0  -0.128  25.0688  -3.2485  43.1436
 EZ9  C25  C  CT     0  -0.258  25.7258  -4.6065  43.3261
 EZ9  C26  C  CH3    0  -0.632  24.7664  -5.7279  42.9359
 EZ9  C27  C  CH3    0  -0.651  26.0580  -4.7368  44.8174
 EZ9  C28  C  C      0   0.439  27.0604  -4.6459  42.5210
 EZ9  O29  O  OC    -1  -0.609  27.7992  -3.6467  42.6394
 EZ9  O30  O  O      0  -0.589  27.2985  -5.6693  41.8533
 EZ9  N31  N  NR5    0  -0.411  21.2420   1.8986  41.4282
 EZ9  C32  C  CR15   0   0.018  21.1928   2.4944  42.6433
 EZ9  C33  C  CR15   0  -0.488  20.5239   1.6349  43.4726
 EZ9  C34  C  CR5    0   0.013  20.2188   0.5413  42.6449
 EZ9  N35  N  N      0  -0.275  20.6584   0.7076  41.4165
 EZ9  C36  C  CT     0   1.070  19.4538  -0.6805  43.0049
 EZ9  F37  F  F      0  -0.313  18.1340  -0.5028  42.8573
 EZ9  F38  F  F      0  -0.307  19.6584  -1.0117  44.2837
 EZ9  F39  F  F      0  -0.305  19.7945  -1.7240  42.2481
 EZ9  F40  F  F      0  -0.326  17.5164   5.8508  41.4516
 EZ9  H1   H  HCH3   0   0.242  18.8865  10.3632  36.2901
 EZ9  H2   H  HCH3   0   0.233  20.5604   9.9729  36.6897
 EZ9  H3   H  HCH3   0   0.231  19.6808   9.0050  35.5007
 EZ9  H4   H  HCH2   0   0.235  18.9958   9.2141  38.4767
 EZ9  H5   H  HCH2   0   0.222  18.0909   8.2617  37.3095
 EZ9  H6   H  HNH1   0   0.382  20.4592   7.2143  36.9314
 EZ9  H7   H  HCR6   0   0.289  18.0321   7.5045  39.6046
 EZ9  H8   H  HCR6   0   0.269  19.2015   3.8851  41.5493
 EZ9  H9   H  HNR5   0   0.416  22.1203   5.6803  37.3386
 EZ9  H10  H  HCR6   0   0.272  24.4847   1.7071  38.2066
 EZ9  H11  H  HCR6   0   0.275  23.7233   1.0780  42.3603
 EZ9  H12  H  HCR6   0   0.277  23.4392  -0.6932  38.4723
 EZ9  H13  H  HCH2   0   0.229  25.7326  -2.4549  43.4865
 EZ9  H14  H  HCH2   0   0.220  24.1384  -3.1852  43.7182
 EZ9  H15  H  HCH3   0   0.202  23.8374  -5.6551  43.5076
 EZ9  H16  H  HCH3   0   0.219  24.5065  -5.7089  41.8777
 EZ9  H17  H  HCH3   0   0.217  25.2031  -6.7041  43.1458
 EZ9  H18  H  HCH3   0   0.224  26.7247  -3.9422  45.1538
 EZ9  H19  H  HCH3   0   0.219  25.1516  -4.6965  45.4269
 EZ9  H20  H  HCH3   0   0.229  26.5452  -5.6920  45.0214
 EZ9  H22  H  HCR5   0   0.320  21.6407   3.4587  42.8229
 EZ9  H23  H  HCR5   0   0.288  20.2986   1.7740  44.5163

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    1.448  0.020  1.448
 EZ9  N03  C04  single    1.371  0.020  1.371
 EZ9  N10  C11  aromatic  1.355  0.020  1.355
 EZ9  N10  C09  aromatic  1.380  0.020  1.380
 EZ9  N16  C11  aromatic  1.320  0.020  1.320
 EZ9  N16  C15  aromatic  1.322  0.020  1.322
 EZ9  C11  C12  aromatic  1.415  0.020  1.415
 EZ9  C15  C14  aromatic  1.403  0.020  1.403
 EZ9  C04  C09  aromatic  1.409  0.020  1.409
 EZ9  C04  C05  aromatic  1.392  0.020  1.392
 EZ9  C09  C08  aromatic  1.403  0.020  1.403
 EZ9  C05  C06  aromatic  1.394  0.020  1.394
 EZ9  C12  C08  aromatic  1.439  0.020  1.439
 EZ9  C12  C13  aromatic  1.385  0.020  1.385
 EZ9  C22  N21  aromatic  1.319  0.020  1.319
 EZ9  C22  C17  aromatic  1.393  0.020  1.393
 EZ9  C08  C07  aromatic  1.402  0.020  1.402
 EZ9  C14  C13  aromatic  1.394  0.020  1.394
 EZ9  C14  C17  single    1.470  0.020  1.470
 EZ9  N21  C20  aromatic  1.329  0.020  1.329
 EZ9  C13  N31  single    1.413  0.020  1.413
 EZ9  C17  C18  aromatic  1.389  0.020  1.389
 EZ9  C06  C07  aromatic  1.369  0.020  1.369
 EZ9  C06  F40  single    1.346  0.020  1.346
 EZ9  N31  N35  aromatic  1.326  0.020  1.326
 EZ9  N31  C32  aromatic  1.354  0.020  1.354
 EZ9  C20  O23  single    1.318  0.020  1.318
 EZ9  C20  N19  aromatic  1.324  0.020  1.324
 EZ9  N35  C34  aromatic  1.315  0.020  1.315
 EZ9  C18  N19  aromatic  1.323  0.020  1.323
 EZ9  O23  C24  single    1.432  0.020  1.432
 EZ9  C26  C25  single    1.527  0.020  1.527
 EZ9  O30  C28  deloc     1.245  0.020  1.245
 EZ9  C32  C33  aromatic  1.369  0.020  1.369
 EZ9  C34  C36  single    1.486  0.020  1.486
 EZ9  C34  C33  aromatic  1.405  0.020  1.405
 EZ9  F37  C36  single    1.340  0.020  1.340
 EZ9  C28  C25  single    1.559  0.020  1.559
 EZ9  C28  O29  deloc     1.248  0.020  1.248
 EZ9  F39  C36  single    1.333  0.020  1.333
 EZ9  C25  C24  single    1.520  0.020  1.520
 EZ9  C25  C27  single    1.533  0.020  1.533
 EZ9  C36  F38  single    1.337  0.020  1.337
 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  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   108.27  3.000
 EZ9  H3   C01  H1   107.70  3.000
 EZ9  H2   C01  H1   108.18  3.000
 EZ9  H3   C01  C02  111.34  3.000
 EZ9  H2   C01  C02  111.19  3.000
 EZ9  H1   C01  C02  110.04  3.000
 EZ9  H5   C02  H4   106.69  3.000
 EZ9  H5   C02  N03  111.61  3.000
 EZ9  H4   C02  N03  108.72  3.000
 EZ9  H5   C02  C01  109.91  3.000
 EZ9  H4   C02  C01  109.36  3.000
 EZ9  N03  C02  C01  110.46  3.000
 EZ9  H6   N03  C04  115.37  3.000
 EZ9  H6   N03  C02  113.47  3.000
 EZ9  C04  N03  C02  120.88  3.000
 EZ9  C09  C04  C05  115.89  3.000
 EZ9  C05  C04  N03  123.30  3.000
 EZ9  C09  C04  N03  120.78  3.000
 EZ9  H7   C05  C06  118.64  3.000
 EZ9  H7   C05  C04  120.75  3.000
 EZ9  C06  C05  C04  120.60  3.000
 EZ9  F40  C06  C07  118.82  3.000
 EZ9  F40  C06  C05  116.80  3.000
 EZ9  C07  C06  C05  124.37  3.000
 EZ9  H8   C07  C08  122.92  3.000
 EZ9  H8   C07  C06  121.21  3.000
 EZ9  C08  C07  C06  115.86  3.000
 EZ9  C12  C08  C09  105.67  3.000
 EZ9  C12  C08  C07  133.49  3.000
 EZ9  C09  C08  C07  120.83  3.000
 EZ9  N10  C09  C08  109.49  3.000
 EZ9  C08  C09  C04  122.45  3.000
 EZ9  N10  C09  C04  128.06  3.000
 EZ9  H9   N10  C11  123.84  3.000
 EZ9  H9   N10  C09  127.04  3.000
 EZ9  C11  N10  C09  109.12  3.000
 EZ9  N16  C11  C12  125.87  3.000
 EZ9  C12  C11  N10  108.83  3.000
 EZ9  N16  C11  N10  125.29  3.000
 EZ9  C13  C12  C11  116.41  3.000
 EZ9  C13  C12  C08  136.71  3.000
 EZ9  C11  C12  C08  106.87  3.000
 EZ9  N31  C13  C14  120.42  3.000
 EZ9  N31  C13  C12  120.10  3.000
 EZ9  C14  C13  C12  119.47  3.000
 EZ9  C17  C14  C15  119.72  3.000
 EZ9  C17  C14  C13  122.82  3.000
 EZ9  C15  C14  C13  117.46  3.000
 EZ9  H10  C15  N16  116.22  3.000
 EZ9  H10  C15  C14  118.67  3.000
 EZ9  N16  C15  C14  125.10  3.000
 EZ9  C15  N16  C11  115.68  3.000
 EZ9  C22  C17  C18  114.73  3.000
 EZ9  C18  C17  C14  123.51  3.000
 EZ9  C22  C17  C14  121.76  3.000
 EZ9  H11  C18  N19  116.11  3.000
 EZ9  H11  C18  C17  120.98  3.000
 EZ9  N19  C18  C17  122.90  3.000
 EZ9  C20  N19  C18  116.75  3.000
 EZ9  O23  C20  N21  114.22  3.000
 EZ9  O23  C20  N19  119.79  3.000
 EZ9  N21  C20  N19  125.98  3.000
 EZ9  C22  N21  C20  116.36  3.000
 EZ9  H12  C22  N21  116.45  3.000
 EZ9  H12  C22  C17  120.29  3.000
 EZ9  N21  C22  C17  123.26  3.000
 EZ9  C24  O23  C20  119.50  3.000
 EZ9  H14  C24  H13  108.07  3.000
 EZ9  H14  C24  C25  110.84  3.000
 EZ9  H13  C24  C25  110.46  3.000
 EZ9  H14  C24  O23  109.30  3.000
 EZ9  H13  C24  O23  110.00  3.000
 EZ9  C25  C24  O23  108.16  3.000
 EZ9  C28  C25  C27  108.34  3.000
 EZ9  C27  C25  C26  108.81  3.000
 EZ9  C28  C25  C26  112.79  3.000
 EZ9  C27  C25  C24  106.65  3.000
 EZ9  C28  C25  C24  109.31  3.000
 EZ9  C26  C25  C24  110.73  3.000
 EZ9  H17  C26  H16  107.35  3.000
 EZ9  H17  C26  H15  107.43  3.000
 EZ9  H16  C26  H15  107.69  3.000
 EZ9  H17  C26  C25  110.91  3.000
 EZ9  H16  C26  C25  112.66  3.000
 EZ9  H15  C26  C25  110.57  3.000
 EZ9  H20  C27  H19  107.35  3.000
 EZ9  H20  C27  H18  107.89  3.000
 EZ9  H19  C27  H18  107.95  3.000
 EZ9  H20  C27  C25  110.66  3.000
 EZ9  H19  C27  C25  111.07  3.000
 EZ9  H18  C27  C25  111.75  3.000
 EZ9  O30  C28  O29  126.57  3.000
 EZ9  O29  C28  C25  115.93  3.000
 EZ9  O30  C28  C25  117.48  3.000
 EZ9  N35  N31  C32  112.77  3.000
 EZ9  C32  N31  C13  126.51  3.000
 EZ9  N35  N31  C13  120.54  3.000
 EZ9  H22  C32  C33  131.57  3.000
 EZ9  H22  C32  N31  121.86  3.000
 EZ9  C33  C32  N31  106.56  3.000
 EZ9  H23  C33  C34  128.76  3.000
 EZ9  H23  C33  C32  127.47  3.000
 EZ9  C34  C33  C32  103.77  3.000
 EZ9  C36  C34  N35  120.16  3.000
 EZ9  C36  C34  C33  127.53  3.000
 EZ9  N35  C34  C33  112.28  3.000
 EZ9  C34  N35  N31  104.62  3.000
 EZ9  F39  C36  F38  108.06  3.000
 EZ9  F38  C36  F37  106.80  3.000
 EZ9  F39  C36  F37  107.03  3.000
 EZ9  F38  C36  C34  110.90  3.000
 EZ9  F39  C36  C34  112.00  3.000
 EZ9  F37  C36  C34  111.80  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  Var_01    F37  C36  C34  C33    86.05  30.0  2
 EZ9  Var_02    C04  N03  C02  C01   179.86  30.0  3
 EZ9  Var_03    C25  C24  O23  C20  -171.61  30.0  3
 EZ9  Var_04    C26  C25  C24  O23   -63.37  30.0  3
 EZ9  Var_05    O30  C28  C25  C24  -135.80  30.0  3
 EZ9  Var_06    H1   C01  C02  N03  -179.28  30.0  3
 EZ9  Var_07    H15  C26  C25  C24   -56.08  30.0  3
 EZ9  Var_08    H18  C27  C25  C24   -59.18  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

