# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 18:30:40 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 4-methyl-N-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indazol-3-yl)-1,2-oxazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cnoc1C(=O)Nc2nn(Cc3ccc(cc3)C(F)(F)F)c4ccccc24
#
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
 C7V  C7V  4-methyl-N-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indazol-3-yl)-1,2-oxazole-5-carboxamide  ligand  44  29  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C7V
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
 C7V  C4    C  CR16  0  -0.296   3.5279  -1.1361  -0.9970
 C7V  C3    C  CR16  0  -0.257   4.4723  -0.4411  -0.2563
 C7V  C2    C  CR6   0  -0.206   4.2268   0.8756   0.1112
 C7V  O2    O  O     0  -0.424  -2.7040   1.4795  -1.2929
 C7V  C1    C  CT    0   1.051   5.2665   1.6447   0.8633
 C7V  C01   C  CH3   0  -0.732  -4.9658   3.5661  -0.9939
 C7V  N1    N  NR5   0  -0.400   0.1237  -1.5681  -1.3719
 C7V  N2    N  N     0  -0.263  -0.8739  -0.6666  -1.3263
 C7V  O02   O  O     0  -0.351  -5.2524   0.4470   0.9195
 C7V  N4    N  N     0  -0.124  -6.3925   1.0620   1.3087
 C7V  C5    C  CR6   0   0.126   2.3381  -0.5300  -1.3792
 C7V  C6    C  CH2   0  -0.410   1.3001  -1.2950  -2.1605
 C7V  C7    C  CR5   0   0.499  -1.7048  -1.0764  -0.4068
 C7V  C8    C  C     0   0.509  -3.3028   0.7787  -0.5030
 C7V  C9    C  CR5   0   0.263  -4.5898   1.2330   0.0596
 C7V  C10   C  CR5   0  -0.097  -5.2768   2.3881  -0.1407
 C7V  C11   C  CR15  0  -0.077  -6.4137   2.2038   0.6894
 C7V  C13   C  CR56  0  -0.167  -1.2534  -2.2843   0.2014
 C7V  C14   C  CR16  0  -0.318  -1.7244  -3.1464   1.1983
 C7V  C15   C  CR16  0  -0.270  -0.9600  -4.2465   1.5145
 C7V  C16   C  CR16  0  -0.261   0.2612  -4.4961   0.8557
 C7V  C17   C  CR16  0  -0.299   0.7414  -3.6645  -0.1308
 C7V  C18   C  CR56  0   0.485  -0.0424  -2.5516  -0.4557
 C7V  C19   C  CR16  0  -0.274   2.1036   0.7916  -1.0096
 C7V  C20   C  CR16  0  -0.259   3.0401   1.4936  -0.2706
 C7V  F1    F  F     0  -0.306   4.7388   2.6249   1.6048
 C7V  F2    F  F     0  -0.308   5.9755   0.8656   1.6885
 C7V  F3    F  F     0  -0.315   6.1481   2.2236   0.0321
 C7V  H41   H  HCR6  0   0.267   3.7274  -2.1617  -1.2821
 C7V  H31   H  HCR6  0   0.276   5.3901  -0.9388   0.0272
 C7V  H012  H  HCH3  0   0.259  -4.9228   3.2914  -2.0472
 C7V  H011  H  HCH3  0   0.251  -5.7309   4.3302  -0.8748
 C7V  H013  H  HCH3  0   0.258  -4.0035   4.0038  -0.7328
 C7V  H32   H  HNH1  0   0.431  -3.4602  -0.9270   0.6001
 C7V  H61   H  HCH2  0   0.286   1.7077  -2.2424  -2.5138
 C7V  H62   H  HCH2  0   0.300   0.9817  -0.7340  -3.0387
 C7V  H111  H  HCR5  0   0.302  -7.2379   2.8852   0.8429
 C7V  H141  H  HCR6  0   0.257  -2.6603  -2.9612   1.7109
 C7V  H151  H  HCR6  0   0.261  -1.2959  -4.9321   2.2807
 C7V  H161  H  HCR6  0   0.265   0.8382  -5.3674   1.1369
 C7V  H171  H  HCR6  0   0.270   1.6821  -3.8717  -0.6233
 C7V  H191  H  HCR6  0   0.267   1.1812   1.2782  -1.3010
 C7V  H201  H  HCR6  0   0.274   2.8352   2.5203   0.0009
 C7V  N3    N  NH1   0  -0.743  -2.8824  -0.4342  -0.0641

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
 C7V  F1   C1    single    1.338  0.020  1.338
 C7V  F2   C1    single    1.338  0.020  1.338
 C7V  C1   F3    single    1.343  0.020  1.343
 C7V  C1   C2    single    1.496  0.020  1.496
 C7V  C20  C2    aromatic  1.391  0.020  1.391
 C7V  C20  C19   aromatic  1.384  0.020  1.384
 C7V  C2   C3    aromatic  1.389  0.020  1.389
 C7V  C19  C5    aromatic  1.392  0.020  1.392
 C7V  C3   C4    aromatic  1.387  0.020  1.387
 C7V  C5   C4    aromatic  1.389  0.020  1.389
 C7V  C5   C6    single    1.508  0.020  1.508
 C7V  C16  C17   aromatic  1.377  0.020  1.377
 C7V  C16  C15   aromatic  1.410  0.020  1.410
 C7V  C17  C18   aromatic  1.399  0.020  1.399
 C7V  C15  C14   aromatic  1.377  0.020  1.377
 C7V  C6   N1    single    1.442  0.020  1.442
 C7V  C18  N1    aromatic  1.354  0.020  1.354
 C7V  C18  C13   aromatic  1.403  0.020  1.403
 C7V  N1   N2    aromatic  1.345  0.020  1.345
 C7V  C14  C13   aromatic  1.400  0.020  1.400
 C7V  C13  C7    aromatic  1.426  0.020  1.426
 C7V  N2   C7    aromatic  1.305  0.020  1.305
 C7V  C7   N3    single    1.384  0.020  1.384
 C7V  O2   C8    double    1.214  0.020  1.214
 C7V  C8   N3    single    1.357  0.020  1.357
 C7V  C8   C9    single    1.476  0.020  1.476
 C7V  O02  C9    aromatic  1.340  0.020  1.340
 C7V  O02  N4    aromatic  1.353  0.020  1.353
 C7V  C9   C10   aromatic  1.359  0.020  1.359
 C7V  N4   C11   aromatic  1.299  0.020  1.299
 C7V  C10  C11   aromatic  1.420  0.020  1.420
 C7V  C10  C01   single    1.487  0.020  1.487
 C7V  C4   H41   single    0.930  0.020  1.080
 C7V  C3   H31   single    0.930  0.020  1.080
 C7V  C01  H012  single    0.970  0.020  1.090
 C7V  C01  H011  single    0.970  0.020  1.090
 C7V  C01  H013  single    0.970  0.020  1.090
 C7V  N3   H32   single    0.860  0.020  1.020
 C7V  C6   H61   single    0.970  0.020  1.090
 C7V  C6   H62   single    0.970  0.020  1.090
 C7V  C11  H111  single    0.930  0.020  1.080
 C7V  C14  H141  single    0.930  0.020  1.080
 C7V  C15  H151  single    0.930  0.020  1.080
 C7V  C16  H161  single    0.930  0.020  1.080
 C7V  C17  H171  single    0.930  0.020  1.080
 C7V  C19  H191  single    0.930  0.020  1.080
 C7V  C20  H201  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
 C7V  H41   C4   C5    119.91  3.000
 C7V  H41   C4   C3    119.32  3.000
 C7V  C5    C4   C3    120.77  3.000
 C7V  H31   C3   C2    121.12  3.000
 C7V  H31   C3   C4    119.14  3.000
 C7V  C2    C3   C4    119.74  3.000
 C7V  C20   C2   C1    120.15  3.000
 C7V  C20   C2   C3    119.95  3.000
 C7V  C1    C2   C3    119.84  3.000
 C7V  F3    C1   F2    106.55  3.000
 C7V  F3    C1   F1    106.63  3.000
 C7V  F2    C1   F1    107.09  3.000
 C7V  F3    C1   C2    111.51  3.000
 C7V  F2    C1   C2    112.27  3.000
 C7V  F1    C1   C2    112.41  3.000
 C7V  H013  C01  H011  108.24  3.000
 C7V  H013  C01  H012  107.36  3.000
 C7V  H011  C01  H012  108.10  3.000
 C7V  H013  C01  C10   111.45  3.000
 C7V  H011  C01  C10   110.28  3.000
 C7V  H012  C01  C10   111.29  3.000
 C7V  C18   N1   C6    127.40  3.000
 C7V  C18   N1   N2    111.88  3.000
 C7V  C6    N1   N2    119.77  3.000
 C7V  C7    N2   N1    106.59  3.000
 C7V  C9    O02  N4    109.55  3.000
 C7V  C11   N4   O02   106.04  3.000
 C7V  C19   C5   C6    120.22  3.000
 C7V  C6    C5   C4    120.73  3.000
 C7V  C19   C5   C4    119.04  3.000
 C7V  H62   C6   H61   107.19  3.000
 C7V  H62   C6   C5    110.96  3.000
 C7V  H61   C6   C5    110.58  3.000
 C7V  H62   C6   N1    107.44  3.000
 C7V  H61   C6   N1    108.51  3.000
 C7V  C5    C6   N1    111.98  3.000
 C7V  C13   C7   N3    123.83  3.000
 C7V  N3    C7   N2    124.76  3.000
 C7V  C13   C7   N2    111.40  3.000
 C7V  C9    C8   N3    114.96  3.000
 C7V  C9    C8   O2    120.02  3.000
 C7V  N3    C8   O2    125.01  3.000
 C7V  C10   C9   C8    130.26  3.000
 C7V  C10   C9   O02   110.07  3.000
 C7V  C8    C9   O02   119.67  3.000
 C7V  C11   C10  C9    102.03  3.000
 C7V  C11   C10  C01   127.27  3.000
 C7V  C9    C10  C01   130.70  3.000
 C7V  H111  C11  C10   127.74  3.000
 C7V  H111  C11  N4    119.94  3.000
 C7V  C10   C11  N4    112.32  3.000
 C7V  C18   C13  C14   120.44  3.000
 C7V  C14   C13  C7    135.98  3.000
 C7V  C18   C13  C7    103.58  3.000
 C7V  H141  C14  C15   120.51  3.000
 C7V  H141  C14  C13   121.51  3.000
 C7V  C15   C14  C13   117.97  3.000
 C7V  H151  C15  C16   119.20  3.000
 C7V  H151  C15  C14   119.80  3.000
 C7V  C16   C15  C14   121.01  3.000
 C7V  H161  C16  C17   119.11  3.000
 C7V  H161  C16  C15   118.88  3.000
 C7V  C17   C16  C15   122.01  3.000
 C7V  H171  C17  C18   122.25  3.000
 C7V  H171  C17  C16   120.92  3.000
 C7V  C18   C17  C16   116.83  3.000
 C7V  C17   C18  C13   121.74  3.000
 C7V  C13   C18  N1    106.52  3.000
 C7V  C17   C18  N1    131.75  3.000
 C7V  H191  C19  C20   119.48  3.000
 C7V  H191  C19  C5    119.90  3.000
 C7V  C20   C19  C5    120.61  3.000
 C7V  H201  C20  C19   119.16  3.000
 C7V  H201  C20  C2    120.96  3.000
 C7V  C19   C20  C2    119.88  3.000
 C7V  H32   N3   C8    118.18  3.000
 C7V  H32   N3   C7    115.06  3.000
 C7V  C8    N3   C7    126.75  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
 C7V  CONST_01  C20   C2   C3   C4      0.00   0.0  0
 C7V  CONST_02  C20   C19  C5   C4      0.00   0.0  0
 C7V  CONST_03  C19   C20  C2   C3      0.00   0.0  0
 C7V  CONST_04  C19   C5   C4   C3      0.00   0.0  0
 C7V  CONST_05  C5    C19  C20  C2      0.00   0.0  0
 C7V  CONST_06  C5    C4   C3   C2      0.00   0.0  0
 C7V  CONST_07  C16   C17  C18  N1    180.00   0.0  0
 C7V  CONST_08  C14   C13  C18  N1    180.00   0.0  0
 C7V  CONST_09  C7    C13  C18  N1      0.00   0.0  0
 C7V  CONST_10  C13   C7   N2   N1      0.00   0.0  0
 C7V  CONST_11  C17   C18  N1   N2    180.00   0.0  0
 C7V  CONST_12  C13   C18  N1   N2      0.00   0.0  0
 C7V  CONST_13  C18   C13  C7   N2      0.00   0.0  0
 C7V  CONST_14  C14   C13  C7   N2    180.00   0.0  0
 C7V  CONST_15  C11   C10  C9   O02     0.00   0.0  0
 C7V  CONST_16  C10   C11  N4   O02     0.00   0.0  0
 C7V  CONST_17  C10   C9   O02  N4      0.00   0.0  0
 C7V  CONST_18  C9    C10  C11  N4      0.00   0.0  0
 C7V  CONST_19  C17   C18  C13  C7    180.00   0.0  0
 C7V  CONST_20  C15   C14  C13  C7    180.00   0.0  0
 C7V  CONST_21  C18   N1   N2   C7      0.00   0.0  0
 C7V  CONST_22  C11   N4   O02  C9      0.00   0.0  0
 C7V  CONST_23  C16   C17  C18  C13     0.00   0.0  0
 C7V  CONST_24  C16   C15  C14  C13     0.00   0.0  0
 C7V  CONST_25  C17   C16  C15  C14     0.00   0.0  0
 C7V  CONST_26  C17   C18  C13  C14     0.00   0.0  0
 C7V  CONST_27  C18   C17  C16  C15     0.00   0.0  0
 C7V  CONST_28  C18   C13  C14  C15     0.00   0.0  0
 C7V  CONST_29  C1    C2   C3   C4    180.00   0.0  0
 C7V  CONST_30  C6    C5   C4   C3    180.00   0.0  0
 C7V  CONST_31  C19   C20  C2   C1    180.00   0.0  0
 C7V  CONST_32  O02   C9   C10  C01   180.00   0.0  0
 C7V  CONST_33  N4    C11  C10  C01   180.00   0.0  0
 C7V  CONST_34  N3    C7   N2   N1    180.00   0.0  0
 C7V  CONST_35  C18   C13  C7   N3    180.00   0.0  0
 C7V  CONST_36  C14   C13  C7   N3      0.00   0.0  0
 C7V  CONST_37  C8    C9   O02  N4    180.00   0.0  0
 C7V  CONST_38  C20   C19  C5   C6    180.00   0.0  0
 C7V  CONST_39  C17   C18  N1   C6      0.00   0.0  0
 C7V  CONST_40  C13   C18  N1   C6    180.00   0.0  0
 C7V  CONST_41  C7    N2   N1   C6    180.00   0.0  0
 C7V  CONST_42  C11   C10  C9   C8    180.00   0.0  0
 C7V  CONST_43  H191  C19  C5   C4    180.00   0.0  0
 C7V  CONST_44  H201  C20  C2   C3    180.00   0.0  0
 C7V  CONST_45  H41   C4   C3   C2    180.00   0.0  0
 C7V  CONST_46  H171  C17  C18  N1      0.00   0.0  0
 C7V  CONST_47  H111  C11  N4   O02   180.00   0.0  0
 C7V  CONST_48  H31   C3   C4   C5    180.00   0.0  0
 C7V  CONST_49  H141  C14  C13  C7      0.00   0.0  0
 C7V  CONST_50  H151  C15  C14  C13   180.00   0.0  0
 C7V  CONST_51  H161  C16  C15  C14   180.00   0.0  0
 C7V  CONST_52  C9    C8   N3   C7    180.00   0.0  0
 C7V  CONST_53  C8    N3   C7   N2      0.00   0.0  0
 C7V  CONST_54  C13   C7   N3   C8    180.00   0.0  0
 C7V  CONST_55  H32   N3   C7   N2    180.00   0.0  0
 C7V  CONST_56  C7    N3   C8   O2      0.00   0.0  0
 C7V  Var_01    N1    C6   C5   C4    110.13  30.0  2
 C7V  Var_02    C5    C6   N1   N2     87.66  30.0  3
 C7V  Var_03    F1    C1   C2   C3   -154.12  30.0  3
 C7V  Var_04    O02   C9   C8   O2    179.25  30.0  2
 C7V  Var_05    H012  C01  C10  C9     62.27  30.0  2

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
 C7V  plan-1  C01   0.020
 C7V  plan-1  O02   0.020
 C7V  plan-1  N4    0.020
 C7V  plan-1  C8    0.020
 C7V  plan-1  C9    0.020
 C7V  plan-1  C10   0.020
 C7V  plan-1  C11   0.020
 C7V  plan-1  H111  0.020
 C7V  plan-2  C4    0.020
 C7V  plan-2  C3    0.020
 C7V  plan-2  C2    0.020
 C7V  plan-2  C1    0.020
 C7V  plan-2  C5    0.020
 C7V  plan-2  C6    0.020
 C7V  plan-2  C19   0.020
 C7V  plan-2  C20   0.020
 C7V  plan-2  H41   0.020
 C7V  plan-2  H31   0.020
 C7V  plan-2  H191  0.020
 C7V  plan-2  H201  0.020
 C7V  plan-3  N1    0.020
 C7V  plan-3  N2    0.020
 C7V  plan-3  C6    0.020
 C7V  plan-3  C7    0.020
 C7V  plan-3  C13   0.020
 C7V  plan-3  C14   0.020
 C7V  plan-3  C15   0.020
 C7V  plan-3  C16   0.020
 C7V  plan-3  C17   0.020
 C7V  plan-3  C18   0.020
 C7V  plan-3  H141  0.020
 C7V  plan-3  H151  0.020
 C7V  plan-3  H161  0.020
 C7V  plan-3  H171  0.020
 C7V  plan-3  N3    0.020
 C7V  plan-4  O2    0.020
 C7V  plan-4  C7    0.020
 C7V  plan-4  C8    0.020
 C7V  plan-4  C9    0.020
 C7V  plan-4  H32   0.020
 C7V  plan-4  N3    0.020

