# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 08:47:50 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cccc(Nc2noc3c2ccc(Cl)c3C(=O)Nc4cncnc4)c1
#
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
 A96  A96  6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide  ligand  41  30  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A96
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
 A96  N1    N   N     0  -0.365   7.0186   2.0629  -1.7954
 A96  C2    C   CR16  0  -0.058   5.9278   1.3446  -1.6185
 A96  C3    C   CR6   0   0.279   5.4175   1.0515  -0.3561
 A96  C4    C   CR16  0  -0.040   6.1302   1.5662   0.7247
 A96  N5    N   N     0  -0.372   7.2275   2.2871   0.5388
 A96  C6    C   CR16  0   0.063   7.6227   2.5033  -0.7020
 A96  N10   N   NH1   0  -0.707   4.2601   0.2794  -0.2810
 A96  C11   C   C     0   0.507   3.5900  -0.1228   0.8209
 A96  C12   C   CR6   0  -0.131   2.3937  -0.9717   0.5059
 A96  O13   O   O     0  -0.410   3.8826   0.1478   1.9638
 A96  C14   C   CR56  0   0.480   1.1185  -0.4311   0.4006
 A96  C15   C   CR56  0  -0.144  -0.0118  -1.1976   0.1780
 A96  C16   C   CR16  0  -0.291   0.0886  -2.5795   0.0622
 A96  C17   C   CR16  0  -0.203   1.3390  -3.1509   0.1675
 A96  C18   C   CR6   0  -0.066   2.4665  -2.3486   0.3861
 A96  O21   O   O     0  -0.339   0.7955   0.8561   0.4767
 A96  N22   N   N     0  -0.178  -0.5713   0.9859   0.3043
 A96  C23   C   CR5   0   0.520  -1.0551  -0.2076   0.1285
 A96  CL24  CL  CL    0  -0.070   4.0082  -3.1089   0.5026
 A96  N25   N   NH1   0  -0.802  -2.3646  -0.5000  -0.0786
 A96  C26   C   CR6   0   0.427  -3.4624   0.3497  -0.1646
 A96  C27   C   CR16  0  -0.298  -3.3823   1.7369  -0.0382
 A96  C28   C   CR16  0  -0.204  -4.5366   2.4947  -0.1419
 A96  C29   C   CR16  0  -0.289  -5.7734   1.9123  -0.3678
 A96  C30   C   CR6   0  -0.156  -5.8475   0.5326  -0.4888
 A96  C31   C   CR16  0  -0.384  -4.7037  -0.2423  -0.3889
 A96  C36   C   CT    0   1.054  -7.1494  -0.1571  -0.7656
 A96  F37   F   F     0  -0.298  -8.1973   0.6537  -0.6154
 A96  F38   F   F     0  -0.308  -7.1896  -0.6317  -2.0173
 A96  F39   F   F     0  -0.309  -7.3351  -1.2046   0.0477
 A96  H2    H   HCR6  0   0.251   5.4303   0.9813  -2.5133
 A96  H4    H   HCR6  0   0.290   5.8230   1.4022   1.7461
 A96  H6    H   HCR6  0   0.246   8.5201   3.0942  -0.8396
 A96  HN10  H   HNH1  0   0.400   3.8755  -0.0111  -1.1672
 A96  H16   H   HCR6  0   0.229  -0.7754  -3.2091  -0.1049
 A96  H17   H   HCR6  0   0.265   1.4605  -4.2211   0.0850
 A96  HN25  H   HNH1  0   0.382  -2.5676  -1.4765  -0.2028
 A96  H27   H   HCR6  0   0.299  -2.4355   2.2212   0.1424
 A96  H28   H   HCR6  0   0.243  -4.4649   3.5692  -0.0431
 A96  H29   H   HCR6  0   0.249  -6.6554   2.5313  -0.4430
 A96  H31   H   HCR6  0   0.237  -4.7718  -1.3207  -0.4798

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
 A96  N1   C2    aromatic  1.318  0.020  1.318
 A96  N1   C6    aromatic  1.325  0.020  1.325
 A96  C2   C3    aromatic  1.393  0.020  1.393
 A96  C3   C4    aromatic  1.393  0.020  1.393
 A96  C3   N10   single    1.393  0.020  1.393
 A96  C4   N5    aromatic  1.326  0.020  1.326
 A96  N5   C6    aromatic  1.320  0.020  1.320
 A96  N10  C11   single    1.351  0.020  1.351
 A96  C11  C12   single    1.500  0.020  1.500
 A96  C11  O13   double    1.210  0.020  1.210
 A96  C12  C14   aromatic  1.389  0.020  1.389
 A96  C12  C18   aromatic  1.384  0.020  1.384
 A96  C14  C15   aromatic  1.384  0.020  1.384
 A96  C14  O21   aromatic  1.329  0.020  1.329
 A96  C15  C16   aromatic  1.390  0.020  1.390
 A96  C15  C23   aromatic  1.439  0.020  1.439
 A96  C16  C17   aromatic  1.379  0.020  1.379
 A96  C17  C18   aromatic  1.401  0.020  1.401
 A96  C18  CL24  single    1.723  0.020  1.723
 A96  O21  N22   aromatic  1.384  0.020  1.384
 A96  N22  C23   aromatic  1.300  0.020  1.300
 A96  C23  N25   single    1.358  0.020  1.358
 A96  N25  C26   single    1.391  0.020  1.391
 A96  C26  C27   aromatic  1.395  0.020  1.395
 A96  C26  C31   aromatic  1.393  0.020  1.393
 A96  C27  C28   aromatic  1.385  0.020  1.385
 A96  C28  C29   aromatic  1.386  0.020  1.386
 A96  C29  C30   aromatic  1.387  0.020  1.387
 A96  C30  C31   aromatic  1.385  0.020  1.385
 A96  C30  C36   single    1.499  0.020  1.499
 A96  C36  F37   single    1.333  0.020  1.333
 A96  C36  F38   single    1.339  0.020  1.339
 A96  C36  F39   single    1.339  0.020  1.339
 A96  C2   H2    single    0.930  0.020  1.080
 A96  C4   H4    single    0.930  0.020  1.080
 A96  C6   H6    single    0.930  0.020  1.080
 A96  N10  HN10  single    0.860  0.020  1.020
 A96  C16  H16   single    0.930  0.020  1.080
 A96  C17  H17   single    0.930  0.020  1.080
 A96  N25  HN25  single    0.860  0.020  1.020
 A96  C27  H27   single    0.930  0.020  1.080
 A96  C28  H28   single    0.930  0.020  1.080
 A96  C29  H29   single    0.930  0.020  1.080
 A96  C31  H31   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
 A96  C6    N1   C2   116.61  3.000
 A96  H2    C2   C3   120.55  3.000
 A96  H2    C2   N1   116.79  3.000
 A96  C3    C2   N1   122.65  3.000
 A96  N10   C3   C4   126.00  3.000
 A96  N10   C3   C2   118.02  3.000
 A96  C4    C3   C2   115.98  3.000
 A96  H4    C4   N5   116.80  3.000
 A96  H4    C4   C3   122.17  3.000
 A96  N5    C4   C3   121.02  3.000
 A96  C6    N5   C4   117.94  3.000
 A96  H6    C6   N5   117.18  3.000
 A96  H6    C6   N1   117.02  3.000
 A96  N5    C6   N1   125.80  3.000
 A96  HN10  N10  C11  116.21  3.000
 A96  HN10  N10  C3   115.40  3.000
 A96  C11   N10  C3   128.39  3.000
 A96  O13   C11  C12  121.17  3.000
 A96  O13   C11  N10  125.71  3.000
 A96  C12   C11  N10  113.12  3.000
 A96  C18   C12  C14  115.40  3.000
 A96  C18   C12  C11  122.62  3.000
 A96  C14   C12  C11  121.85  3.000
 A96  O21   C14  C15  110.31  3.000
 A96  O21   C14  C12  126.55  3.000
 A96  C15   C14  C12  123.13  3.000
 A96  C23   C15  C16  137.16  3.000
 A96  C23   C15  C14  102.51  3.000
 A96  C16   C15  C14  120.33  3.000
 A96  H16   C16  C17  119.65  3.000
 A96  H16   C16  C15  122.24  3.000
 A96  C17   C16  C15  118.11  3.000
 A96  H17   C17  C18  119.26  3.000
 A96  H17   C17  C16  120.45  3.000
 A96  C18   C17  C16  120.29  3.000
 A96  CL24  C18  C17  118.55  3.000
 A96  CL24  C18  C12  118.70  3.000
 A96  C17   C18  C12  122.75  3.000
 A96  N22   O21  C14  108.89  3.000
 A96  C23   N22  O21  107.36  3.000
 A96  N25   C23  N22  125.27  3.000
 A96  N25   C23  C15  123.80  3.000
 A96  N22   C23  C15  110.93  3.000
 A96  HN25  N25  C26  115.24  3.000
 A96  HN25  N25  C23  115.02  3.000
 A96  C26   N25  C23  129.73  3.000
 A96  C31   C26  C27  119.22  3.000
 A96  C31   C26  N25  116.97  3.000
 A96  C27   C26  N25  123.81  3.000
 A96  H27   C27  C28  119.90  3.000
 A96  H27   C27  C26  120.79  3.000
 A96  C28   C27  C26  119.31  3.000
 A96  H28   C28  C29  119.46  3.000
 A96  H28   C28  C27  118.79  3.000
 A96  C29   C28  C27  121.75  3.000
 A96  H29   C29  C30  121.35  3.000
 A96  H29   C29  C28  119.96  3.000
 A96  C30   C29  C28  118.69  3.000
 A96  C36   C30  C31  118.23  3.000
 A96  C36   C30  C29  121.34  3.000
 A96  C31   C30  C29  120.40  3.000
 A96  H31   C31  C30  119.90  3.000
 A96  H31   C31  C26  119.47  3.000
 A96  C30   C31  C26  120.63  3.000
 A96  F39   C36  F38  106.63  3.000
 A96  F39   C36  F37  107.35  3.000
 A96  F38   C36  F37  107.29  3.000
 A96  F39   C36  C30  111.60  3.000
 A96  F38   C36  C30  111.21  3.000
 A96  F37   C36  C30  112.45  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
 A96  CONST_01  C4    C3   C2   N1      0.00   0.0  0
 A96  CONST_02  C4    N5   C6   N1      0.00   0.0  0
 A96  CONST_03  N5    C6   N1   C2      0.00   0.0  0
 A96  CONST_04  N5    C4   C3   C2      0.00   0.0  0
 A96  CONST_05  C6    N1   C2   C3      0.00   0.0  0
 A96  CONST_06  C6    N5   C4   C3      0.00   0.0  0
 A96  CONST_07  C16   C15  C14  C12     0.00   0.0  0
 A96  CONST_08  C23   C15  C14  C12   180.00   0.0  0
 A96  CONST_09  N22   O21  C14  C12   180.00   0.0  0
 A96  CONST_10  C16   C17  C18  C12     0.00   0.0  0
 A96  CONST_11  C17   C18  C12  C14     0.00   0.0  0
 A96  CONST_12  C17   C16  C15  C14     0.00   0.0  0
 A96  CONST_13  N22   C23  C15  C14     0.00   0.0  0
 A96  CONST_14  C23   N22  O21  C14     0.00   0.0  0
 A96  CONST_15  C18   C12  C14  C15     0.00   0.0  0
 A96  CONST_16  N22   O21  C14  C15     0.00   0.0  0
 A96  CONST_17  C18   C17  C16  C15     0.00   0.0  0
 A96  CONST_18  O21   N22  C23  C15     0.00   0.0  0
 A96  CONST_19  O21   C14  C15  C16   180.00   0.0  0
 A96  CONST_20  N22   C23  C15  C16   180.00   0.0  0
 A96  CONST_21  C23   C15  C16  C17   180.00   0.0  0
 A96  CONST_22  O21   C14  C12  C18   180.00   0.0  0
 A96  CONST_23  C23   C15  C14  O21     0.00   0.0  0
 A96  CONST_24  C29   C28  C27  C26     0.00   0.0  0
 A96  CONST_25  C29   C30  C31  C26     0.00   0.0  0
 A96  CONST_26  C30   C31  C26  C27     0.00   0.0  0
 A96  CONST_27  C30   C29  C28  C27     0.00   0.0  0
 A96  CONST_28  C31   C26  C27  C28     0.00   0.0  0
 A96  CONST_29  C31   C30  C29  C28     0.00   0.0  0
 A96  CONST_30  N10   C3   C2   N1    180.00   0.0  0
 A96  CONST_31  N10   C3   C4   N5    180.00   0.0  0
 A96  CONST_32  C15   C14  C12  C11   180.00   0.0  0
 A96  CONST_33  O21   C14  C12  C11     0.00   0.0  0
 A96  CONST_34  C17   C18  C12  C11   180.00   0.0  0
 A96  CONST_35  CL24  C18  C12  C14   180.00   0.0  0
 A96  CONST_36  N25   C23  C15  C14   180.00   0.0  0
 A96  CONST_37  N25   C23  C15  C16     0.00   0.0  0
 A96  CONST_38  CL24  C18  C17  C16   180.00   0.0  0
 A96  CONST_39  N25   C23  N22  O21   180.00   0.0  0
 A96  CONST_40  C28   C27  C26  N25   180.00   0.0  0
 A96  CONST_41  C30   C31  C26  N25   180.00   0.0  0
 A96  CONST_42  C36   C30  C31  C26   180.00   0.0  0
 A96  CONST_43  C36   C30  C29  C28   180.00   0.0  0
 A96  CONST_44  H6    C6   N1   C2    180.00   0.0  0
 A96  CONST_45  H4    C4   C3   C2    180.00   0.0  0
 A96  CONST_46  H2    C2   C3   C4    180.00   0.0  0
 A96  CONST_47  H17   C17  C18  C12   180.00   0.0  0
 A96  CONST_48  H16   C16  C15  C14   180.00   0.0  0
 A96  CONST_49  H28   C28  C27  C26   180.00   0.0  0
 A96  CONST_50  H31   C31  C26  C27   180.00   0.0  0
 A96  CONST_51  H29   C29  C28  C27   180.00   0.0  0
 A96  CONST_52  H27   C27  C28  C29   180.00   0.0  0
 A96  CONST_53  C12   C11  N10  C3    180.00   0.0  0
 A96  CONST_54  C11   N10  C3   C2    180.00   0.0  0
 A96  CONST_55  C11   N10  C3   C4      0.00   0.0  0
 A96  CONST_56  HN10  N10  C3   C2      0.00   0.0  0
 A96  CONST_57  O13   C11  N10  C3      0.00   0.0  0
 A96  Var_01    C26   N25  C23  C15  -179.17  30.0  2
 A96  Var_02    C27   C26  N25  C23    -0.20  30.0  2
 A96  Var_03    C14   C12  C11  N10   -95.17  30.0  2
 A96  Var_04    F37   C36  C30  C29   -12.24  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
 A96  plan-1  N1    0.020
 A96  plan-1  C2    0.020
 A96  plan-1  C3    0.020
 A96  plan-1  C4    0.020
 A96  plan-1  N5    0.020
 A96  plan-1  C6    0.020
 A96  plan-1  N10   0.020
 A96  plan-1  H2    0.020
 A96  plan-1  H4    0.020
 A96  plan-1  H6    0.020
 A96  plan-2  N25   0.020
 A96  plan-2  C26   0.020
 A96  plan-2  C27   0.020
 A96  plan-2  C28   0.020
 A96  plan-2  C29   0.020
 A96  plan-2  C30   0.020
 A96  plan-2  C31   0.020
 A96  plan-2  C36   0.020
 A96  plan-2  H27   0.020
 A96  plan-2  H28   0.020
 A96  plan-2  H29   0.020
 A96  plan-2  H31   0.020
 A96  plan-3  C11   0.020
 A96  plan-3  C12   0.020
 A96  plan-3  C14   0.020
 A96  plan-3  C15   0.020
 A96  plan-3  C16   0.020
 A96  plan-3  C17   0.020
 A96  plan-3  C18   0.020
 A96  plan-3  O21   0.020
 A96  plan-3  N22   0.020
 A96  plan-3  C23   0.020
 A96  plan-3  CL24  0.020
 A96  plan-3  N25   0.020
 A96  plan-3  H16   0.020
 A96  plan-3  H17   0.020
 A96  plan-4  C3    0.020
 A96  plan-4  N10   0.020
 A96  plan-4  C11   0.020
 A96  plan-4  C12   0.020
 A96  plan-4  O13   0.020
 A96  plan-4  HN10  0.020

