# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 17:34:33 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cc([nH]c1c2cc(ccc2Cl)C(F)(F)F)c3ccnc(N)n3
#
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
 953  953  5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide  ligand  37  26  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_953
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
 953  CL    CL  CL    0  -0.103   1.2571  -2.7481  -1.6720
 953  C25   C   CR6   0  -0.103   2.0662  -1.3640  -1.0395
 953  C24   C   CR16  0  -0.181   3.3971  -1.1721  -1.3635
 953  C23   C   CR16  0  -0.300   4.0656  -0.0474  -0.9046
 953  C18   C   CR6   0  -0.166   3.3929   0.8833  -0.1291
 953  C19   C   CT    0   1.057   4.0793   2.1037   0.3988
 953  F22   F   F     0  -0.300   5.3131   2.2488  -0.0895
 953  F21   F   F     0  -0.312   3.4018   3.2205   0.1012
 953  F20   F   F     0  -0.313   4.1871   2.0685   1.7349
 953  C17   C   CR16  0  -0.339   2.0571   0.6798   0.1951
 953  C16   C   CR6   0   0.161   1.3742  -0.4467  -0.2466
 953  C15   C   CR5   0   0.350  -0.0414  -0.6082   0.0974
 953  N1    N   NR15  0  -0.692  -0.9501   0.3158  -0.2786
 953  C11   C   CR5   0  -0.144  -0.7142  -1.5893   0.8107
 953  C12   C   C     0   0.434  -0.0633  -2.7447   1.4552
 953  N14   N   NH2   0  -0.815  -0.8830  -3.7482   1.8108
 953  O13   O   O     0  -0.482   1.1441  -2.7691   1.6575
 953  C10   C   CR15  0  -0.374  -2.0752  -1.2160   0.8443
 953  C2    C   CR5   0   0.323  -2.1984  -0.0287   0.1588
 953  C3    C   CR6   0   0.250  -3.3875   0.7663  -0.0934
 953  C9    C   CR16  0  -0.393  -3.3536   1.9743  -0.7895
 953  C8    C   CR16  0  -0.021  -4.5707   2.6117  -0.9556
 953  N7    N   N     0  -0.460  -5.7148   2.1380  -0.4941
 953  C5    C   CR6   0   0.549  -5.6394   0.9723   0.1657
 953  N4    N   N     0  -0.495  -4.5253   0.2706   0.3811
 953  N6    N   NH2   0  -0.828  -6.7854   0.4688   0.6483
 953  H24   H   HCR6  0   0.294   3.9162  -1.8910  -1.9816
 953  H23   H   HCR6  0   0.285   5.1046   0.0837  -1.1712
 953  H17   H   HCR6  0   0.287   1.5255   1.3930   0.8132
 953  H1    H   HNR5  0   0.426  -0.7282   1.1156  -0.8522
 953  H10   H   HCR5  0   0.263  -2.8865  -1.7273   1.3374
 953  H141  H   HNH2  0   0.410  -1.8566  -3.7644   1.5627
 953  H142  H   HNH2  0   0.404  -0.5117  -4.5638   2.2689
 953  H9    H   HCR6  0   0.260  -2.4489   2.4113  -1.1847
 953  H8    H   HCR6  0   0.272  -4.6195   3.5544  -1.4900
 953  H61N  H   HNH2  0   0.399  -7.6513   0.9588   0.5156
 953  H62N  H   HNH2  0   0.399  -6.7900  -0.3978   1.1550

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
 953  CL   C25   single    1.723  0.020  1.723
 953  C25  C24   aromatic  1.383  0.020  1.383
 953  C25  C16   aromatic  1.396  0.020  1.396
 953  C24  C23   aromatic  1.387  0.020  1.387
 953  C23  C18   aromatic  1.386  0.020  1.386
 953  C18  C19   single    1.496  0.020  1.496
 953  C18  C17   aromatic  1.390  0.020  1.390
 953  C19  F22   single    1.335  0.020  1.335
 953  C19  F21   single    1.340  0.020  1.340
 953  C19  F20   single    1.341  0.020  1.341
 953  C17  C16   aromatic  1.389  0.020  1.389
 953  C16  C15   single    1.466  0.020  1.466
 953  C15  N1    aromatic  1.349  0.020  1.349
 953  C15  C11   aromatic  1.387  0.020  1.387
 953  N1   C2    aromatic  1.367  0.020  1.367
 953  C11  C12   single    1.474  0.020  1.474
 953  C11  C10   aromatic  1.412  0.020  1.412
 953  C12  N14   single    1.344  0.020  1.344
 953  C12  O13   double    1.224  0.020  1.224
 953  C10  C2    aromatic  1.376  0.020  1.376
 953  C2   C3    single    1.452  0.020  1.452
 953  C3   C9    aromatic  1.395  0.020  1.395
 953  C3   N4    aromatic  1.329  0.020  1.329
 953  C9   C8    aromatic  1.384  0.020  1.384
 953  C8   N7    aromatic  1.321  0.020  1.321
 953  N7   C5    aromatic  1.342  0.020  1.342
 953  C5   N4    aromatic  1.334  0.020  1.334
 953  C5   N6    single    1.341  0.020  1.341
 953  C24  H24   single    0.930  0.020  1.080
 953  C23  H23   single    0.930  0.020  1.080
 953  C17  H17   single    0.930  0.020  1.080
 953  N1   H1    single    0.860  0.020  1.020
 953  C10  H10   single    0.930  0.020  1.080
 953  N14  H141  single    0.860  0.020  1.020
 953  N14  H142  single    0.860  0.020  1.020
 953  C9   H9    single    0.930  0.020  1.080
 953  C8   H8    single    0.930  0.020  1.080
 953  N6   H61N  single    0.860  0.020  1.020
 953  N6   H62N  single    0.860  0.020  1.020

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
 953  C16   C25  C24   121.25  3.000
 953  C16   C25  CL    120.23  3.000
 953  C24   C25  CL    118.50  3.000
 953  H24   C24  C23   119.82  3.000
 953  H24   C24  C25   120.25  3.000
 953  C23   C24  C25   119.93  3.000
 953  H23   C23  C18   121.56  3.000
 953  H23   C23  C24   118.71  3.000
 953  C18   C23  C24   119.73  3.000
 953  C17   C18  C19   118.56  3.000
 953  C17   C18  C23   119.93  3.000
 953  C19   C18  C23   121.50  3.000
 953  F20   C19  F21   106.49  3.000
 953  F20   C19  F22   107.04  3.000
 953  F21   C19  F22   107.19  3.000
 953  F20   C19  C18   111.53  3.000
 953  F21   C19  C18   111.68  3.000
 953  F22   C19  C18   112.56  3.000
 953  H17   C17  C16   118.30  3.000
 953  H17   C17  C18   120.57  3.000
 953  C16   C17  C18   121.13  3.000
 953  C15   C16  C17   119.30  3.000
 953  C15   C16  C25   122.66  3.000
 953  C17   C16  C25   118.02  3.000
 953  C11   C15  N1    107.52  3.000
 953  C11   C15  C16   131.84  3.000
 953  N1    C15  C16   120.63  3.000
 953  H1    N1   C2    125.63  3.000
 953  H1    N1   C15   123.59  3.000
 953  C2    N1   C15   110.68  3.000
 953  C10   C11  C12   128.50  3.000
 953  C10   C11  C15   107.03  3.000
 953  C12   C11  C15   124.39  3.000
 953  O13   C12  N14   122.89  3.000
 953  O13   C12  C11   121.54  3.000
 953  N14   C12  C11   115.57  3.000
 953  H142  N14  H141  117.17  3.000
 953  H142  N14  C12   120.04  3.000
 953  H141  N14  C12   122.54  3.000
 953  H10   C10  C2    124.71  3.000
 953  H10   C10  C11   127.65  3.000
 953  C2    C10  C11   107.61  3.000
 953  C3    C2   C10   129.19  3.000
 953  C3    C2   N1    123.65  3.000
 953  C10   C2   N1    107.16  3.000
 953  N4    C3   C9    121.48  3.000
 953  N4    C3   C2    115.77  3.000
 953  C9    C3   C2    122.75  3.000
 953  H9    C9   C8    120.44  3.000
 953  H9    C9   C3    123.62  3.000
 953  C8    C9   C3    115.94  3.000
 953  H8    C8   N7    116.39  3.000
 953  H8    C8   C9    119.94  3.000
 953  N7    C8   C9    123.67  3.000
 953  C5    N7   C8    115.76  3.000
 953  N6    C5   N4    117.25  3.000
 953  N6    C5   N7    117.07  3.000
 953  N4    C5   N7    125.68  3.000
 953  C5    N4   C3    117.47  3.000
 953  H62N  N6   H61N  118.96  3.000
 953  H62N  N6   C5    120.63  3.000
 953  H61N  N6   C5    120.41  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
 953  CONST_01  C18   C23  C24  C25     0.00   0.0  0
 953  CONST_02  C18   C17  C16  C25     0.00   0.0  0
 953  CONST_05  C17   C16  C25  C24     0.00   0.0  0
 953  CONST_06  C15   C16  C25  C24   180.00   0.0  0
 953  CONST_07  C17   C18  C23  C24     0.00   0.0  0
 953  CONST_08  C16   C25  C24  C23     0.00   0.0  0
 953  CONST_09  C16   C17  C18  C23     0.00   0.0  0
 953  CONST_10  C15   C16  C17  C18   180.00   0.0  0
 953  CONST_13  C2    N1   C15  C16   180.00   0.0  0
 953  CONST_14  C10   C11  C15  C16   180.00   0.0  0
 953  CONST_15  C10   C2   N1   C15     0.00   0.0  0
 953  CONST_16  C3    C2   N1   C15   180.00   0.0  0
 953  CONST_17  C2    C10  C11  C15     0.00   0.0  0
 953  CONST_18  C10   C11  C15  N1      0.00   0.0  0
 953  CONST_19  C11   C10  C2   N1      0.00   0.0  0
 953  CONST_20  C9    C3   C2   N1      0.00   0.0  0
 953  CONST_21  N4    C3   C2   N1    180.00   0.0  0
 953  CONST_22  C2    N1   C15  C11     0.00   0.0  0
 953  CONST_23  C3    C2   C10  C11   180.00   0.0  0
 953  CONST_24  C9    C3   C2   C10   180.00   0.0  0
 953  CONST_25  N4    C3   C2   C10     0.00   0.0  0
 953  CONST_26  C8    C9   C3   C2    180.00   0.0  0
 953  CONST_27  C5    N4   C3   C2    180.00   0.0  0
 953  CONST_28  N7    C8   C9   C3      0.00   0.0  0
 953  CONST_29  N7    C5   N4   C3      0.00   0.0  0
 953  CONST_30  C5    N4   C3   C9      0.00   0.0  0
 953  CONST_31  C5    N7   C8   C9      0.00   0.0  0
 953  CONST_32  N4    C3   C9   C8      0.00   0.0  0
 953  CONST_33  N4    C5   N7   C8      0.00   0.0  0
 953  CONST_34  C23   C24  C25  CL    180.00   0.0  0
 953  CONST_35  C17   C16  C25  CL    180.00   0.0  0
 953  CONST_36  C15   C16  C25  CL      0.00   0.0  0
 953  CONST_37  C19   C18  C23  C24   180.00   0.0  0
 953  CONST_38  C16   C17  C18  C19   180.00   0.0  0
 953  CONST_39  C12   C11  C15  C16     0.00   0.0  0
 953  CONST_40  C12   C11  C15  N1    180.00   0.0  0
 953  CONST_41  C2    C10  C11  C12   180.00   0.0  0
 953  CONST_42  N6    C5   N4   C3    180.00   0.0  0
 953  CONST_43  N6    C5   N7   C8    180.00   0.0  0
 953  CONST_44  H23   C23  C24  C25   180.00   0.0  0
 953  CONST_45  H17   C17  C16  C25   180.00   0.0  0
 953  CONST_46  H24   C24  C23  C18   180.00   0.0  0
 953  CONST_47  H1    N1   C15  C16     0.00   0.0  0
 953  CONST_48  H10   C10  C11  C15   180.00   0.0  0
 953  CONST_49  H9    C9   C3   C2      0.00   0.0  0
 953  CONST_50  H8    C8   C9   C3    180.00   0.0  0
 953  CONST_51  H61N  N6   C5   N7      0.00   0.0  0
 953  CONST_52  H62N  N6   C5   N7    180.00   0.0  0
 953  CONST_53  H141  N14  C12  C11     0.00   0.0  0
 953  CONST_54  H142  N14  C12  C11   180.00   0.0  0
 953  Var_01    F22   C19  C18  C23     7.39  30.0  2
 953  Var_02    N14   C12  C11  C15  -164.26  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
 953  plan-1  C16   0.020
 953  plan-1  C15   0.020
 953  plan-1  N1    0.020
 953  plan-1  C11   0.020
 953  plan-1  C12   0.020
 953  plan-1  C10   0.020
 953  plan-1  C2    0.020
 953  plan-1  C3    0.020
 953  plan-1  H1    0.020
 953  plan-1  H10   0.020
 953  plan-2  CL    0.020
 953  plan-2  C25   0.020
 953  plan-2  C24   0.020
 953  plan-2  C23   0.020
 953  plan-2  C18   0.020
 953  plan-2  C19   0.020
 953  plan-2  C17   0.020
 953  plan-2  C16   0.020
 953  plan-2  C15   0.020
 953  plan-2  H24   0.020
 953  plan-2  H23   0.020
 953  plan-2  H17   0.020
 953  plan-3  C2    0.020
 953  plan-3  C3    0.020
 953  plan-3  C9    0.020
 953  plan-3  C8    0.020
 953  plan-3  N7    0.020
 953  plan-3  C5    0.020
 953  plan-3  N4    0.020
 953  plan-3  N6    0.020
 953  plan-3  H9    0.020
 953  plan-3  H8    0.020
 953  plan-4  C11   0.020
 953  plan-4  C12   0.020
 953  plan-4  N14   0.020
 953  plan-4  O13   0.020
 953  plan-4  H141  0.020
 953  plan-4  H142  0.020
 953  plan-5  C5    0.020
 953  plan-5  N6    0.020
 953  plan-5  H61N  0.020
 953  plan-5  H62N  0.020

