# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 23:59:56 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-phenylpropan-2-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2n(ncc2c1)c3ccc(F)cc3)c4ccccc4
#
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
 R8C  R8C  2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-phenylpropan-2-yl]acetamide  ligand  52  33  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R8C
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
 R8C  C1    C  CH3   0  -0.664  -2.8326   3.0272  -0.2034
 R8C  C2    C  CH1   0  -0.128  -3.0415   1.5601  -0.5474
 R8C  C4    C  CH1   0  -0.008  -1.8779   0.6714  -0.0645
 R8C  C6    C  CR6   0   0.082  -2.1316  -0.7870  -0.3553
 R8C  C7    C  CR16  0  -0.301  -2.6499  -1.6127   0.6348
 R8C  C8    C  CR16  0  -0.240  -2.9490  -2.9410   0.3620
 R8C  C9    C  CR16  0  -0.264  -2.7199  -3.4570  -0.9056
 R8C  C10   C  CR16  0  -0.242  -2.1934  -2.6376  -1.8967
 R8C  C11   C  CR16  0  -0.274  -1.9063  -1.3083  -1.6250
 R8C  O12   O  O2    0  -0.497  -0.7314   1.1554  -0.7295
 R8C  C13   C  CR6   0   0.387   0.4967   0.7477  -0.3303
 R8C  C14   C  CR16  0  -0.352   1.5613   1.2552  -1.1130
 R8C  C15   C  CR16  0  -0.276   2.8725   0.9468  -0.8496
 R8C  C16   C  CR56  0   0.415   3.1263   0.0962   0.2327
 R8C  C17   C  CR56  0  -0.092   2.0821  -0.3950   1.0251
 R8C  C18   C  CR16  0  -0.432   0.7447  -0.0772   0.7448
 R8C  C19   C  CR15  0  -0.100   2.7347  -1.1596   2.0278
 R8C  N20   N  N     0  -0.237   4.0309  -1.1383   1.8633
 R8C  N21   N  NR5   0  -0.508   4.2823  -0.3907   0.7793
 R8C  C22   C  CR6   0   0.335   5.6089  -0.1712   0.3701
 R8C  C23   C  CR16  0  -0.273   6.5962   0.0443   1.3266
 R8C  C24   C  CR16  0  -0.406   7.9086   0.2510   0.9356
 R8C  C25   C  CR6   0   0.527   8.2114   0.2565  -0.4130
 R8C  C26   C  CR16  0  -0.408   7.2478   0.0469  -1.3790
 R8C  C27   C  CR16  0  -0.293   5.9392  -0.1813  -0.9803
 R8C  F28   F  F     0  -0.312   9.4800   0.4693  -0.7936
 R8C  N29   N  NH1   0  -0.641  -4.2726   1.0858   0.0555
 R8C  C30   C  C     0   0.386  -5.1551   0.3090  -0.5771
 R8C  O31   O  O     0  -0.439  -5.1041  -0.0574  -1.7300
 R8C  C32   C  CT    0   0.946  -6.3375  -0.1297   0.3091
 R8C  F33   F  F     0  -0.303  -5.9172  -0.8997   1.3177
 R8C  F34   F  F     0  -0.306  -6.9656   0.9224   0.8431
 R8C  F35   F  F     0  -0.289  -7.2176  -0.8215  -0.3976
 R8C  H1    H  HCH3  0   0.232  -2.7077   3.1662   0.8724
 R8C  H1A   H  HCH3  0   0.253  -1.9489   3.4214  -0.6998
 R8C  H1B   H  HCH3  0   0.251  -3.6904   3.6157  -0.5271
 R8C  H2    H  HCH1  0   0.276  -3.1403   1.4465  -1.6285
 R8C  H4    H  HCH1  0   0.248  -1.7773   0.8154   1.0213
 R8C  H7    H  HCR6  0   0.254  -2.8159  -1.2194   1.6312
 R8C  H8    H  HCR6  0   0.255  -3.3544  -3.5723   1.1422
 R8C  H9    H  HCR6  0   0.256  -2.9469  -4.4932  -1.1205
 R8C  H10   H  HCR6  0   0.255  -2.0094  -3.0347  -2.8869
 R8C  H11   H  HCR6  0   0.251  -1.5018  -0.6809  -2.4099
 R8C  H14   H  HCR6  0   0.274   1.3252   1.9092  -1.9429
 R8C  H15   H  HCR6  0   0.281   3.6615   1.3585  -1.4634
 R8C  H18   H  HCR6  0   0.280  -0.0414  -0.4790   1.3685
 R8C  H19   H  HCR5  0   0.275   2.2940  -1.7128   2.8433
 R8C  H23   H  HCR6  0   0.282   6.3431   0.0504   2.3778
 R8C  H24   H  HCR6  0   0.288   8.6818   0.4174   1.6738
 R8C  H26   H  HCR6  0   0.289   7.5099   0.0430  -2.4286
 R8C  H27   H  HCR6  0   0.291   5.1891  -0.3869  -1.7318
 R8C  HN29  H  HNH1  0   0.416  -4.4310   1.3401   1.0198

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
 R8C  C2   C1    single    1.521  0.020  1.521
 R8C  C1   H1    single    0.970  0.020  1.090
 R8C  C1   H1A   single    0.970  0.020  1.090
 R8C  C1   H1B   single    0.970  0.020  1.090
 R8C  N29  C2    single    1.450  0.020  1.450
 R8C  C2   C4    single    1.542  0.020  1.542
 R8C  C2   H2    single    0.970  0.020  1.090
 R8C  C6   C4    single    1.509  0.020  1.509
 R8C  C4   O12   single    1.411  0.020  1.411
 R8C  C4   H4    single    0.970  0.020  1.090
 R8C  C11  C6    aromatic  1.391  0.020  1.391
 R8C  C6   C7    aromatic  1.390  0.020  1.390
 R8C  C8   C7    aromatic  1.389  0.020  1.389
 R8C  C7   H7    single    0.930  0.020  1.080
 R8C  C9   C8    aromatic  1.388  0.020  1.388
 R8C  C8   H8    single    0.930  0.020  1.080
 R8C  C9   C10   aromatic  1.390  0.020  1.390
 R8C  C9   H9    single    0.930  0.020  1.080
 R8C  C10  C11   aromatic  1.387  0.020  1.387
 R8C  C10  H10   single    0.930  0.020  1.080
 R8C  C11  H11   single    0.930  0.020  1.080
 R8C  O12  C13   single    1.354  0.020  1.354
 R8C  C13  C18   aromatic  1.378  0.020  1.378
 R8C  C13  C14   aromatic  1.415  0.020  1.415
 R8C  C14  C15   aromatic  1.373  0.020  1.373
 R8C  C14  H14   single    0.930  0.020  1.080
 R8C  C15  C16   aromatic  1.400  0.020  1.400
 R8C  C15  H15   single    0.930  0.020  1.080
 R8C  C17  C16   aromatic  1.400  0.020  1.400
 R8C  C16  N21   aromatic  1.368  0.020  1.368
 R8C  C18  C17   aromatic  1.403  0.020  1.403
 R8C  C17  C19   aromatic  1.420  0.020  1.420
 R8C  C18  H18   single    0.930  0.020  1.080
 R8C  C19  N20   aromatic  1.307  0.020  1.307
 R8C  C19  H19   single    0.930  0.020  1.080
 R8C  N20  N21   aromatic  1.341  0.020  1.341
 R8C  N21  C22   single    1.406  0.020  1.406
 R8C  C22  C23   aromatic  1.391  0.020  1.391
 R8C  C22  C27   aromatic  1.390  0.020  1.390
 R8C  C23  C24   aromatic  1.385  0.020  1.385
 R8C  C23  H23   single    0.930  0.020  1.080
 R8C  C24  C25   aromatic  1.382  0.020  1.382
 R8C  C24  H24   single    0.930  0.020  1.080
 R8C  C26  C25   aromatic  1.380  0.020  1.380
 R8C  C25  F28   single    1.341  0.020  1.341
 R8C  C27  C26   aromatic  1.387  0.020  1.387
 R8C  C26  H26   single    0.930  0.020  1.080
 R8C  C27  H27   single    0.930  0.020  1.080
 R8C  C30  N29   single    1.335  0.020  1.335
 R8C  N29  HN29  single    0.860  0.020  1.020
 R8C  C32  C30   single    1.541  0.020  1.541
 R8C  O31  C30   double    1.211  0.020  1.211
 R8C  F33  C32   single    1.337  0.020  1.337
 R8C  F34  C32   single    1.337  0.020  1.337
 R8C  C32  F35   single    1.324  0.020  1.324

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
 R8C  H1B   C1   H1A  107.96  3.000
 R8C  H1B   C1   H1   108.30  3.000
 R8C  H1A   C1   H1   108.10  3.000
 R8C  H1B   C1   C2   110.22  3.000
 R8C  H1A   C1   C2   110.97  3.000
 R8C  H1    C1   C2   111.18  3.000
 R8C  H2    C2   N29  107.51  3.000
 R8C  H2    C2   C4   108.58  3.000
 R8C  N29   C2   C4   108.78  3.000
 R8C  H2    C2   C1   109.68  3.000
 R8C  C4    C2   C1   112.42  3.000
 R8C  N29   C2   C1   109.75  3.000
 R8C  H4    C4   O12  110.25  3.000
 R8C  H4    C4   C6   109.40  3.000
 R8C  O12   C4   C6   112.17  3.000
 R8C  H4    C4   C2   107.63  3.000
 R8C  O12   C4   C2   105.54  3.000
 R8C  C6    C4   C2   111.71  3.000
 R8C  C11   C6   C7   119.22  3.000
 R8C  C7    C6   C4   119.99  3.000
 R8C  C11   C6   C4   120.74  3.000
 R8C  H7    C7   C8   119.65  3.000
 R8C  H7    C7   C6   119.77  3.000
 R8C  C8    C7   C6   120.58  3.000
 R8C  H8    C8   C9   120.23  3.000
 R8C  H8    C8   C7   119.80  3.000
 R8C  C9    C8   C7   119.97  3.000
 R8C  H9    C9   C10  120.16  3.000
 R8C  H9    C9   C8   120.18  3.000
 R8C  C10   C9   C8   119.66  3.000
 R8C  H10   C10  C11  119.71  3.000
 R8C  H10   C10  C9   120.03  3.000
 R8C  C11   C10  C9   120.26  3.000
 R8C  H11   C11  C10  119.37  3.000
 R8C  H11   C11  C6   120.32  3.000
 R8C  C10   C11  C6   120.30  3.000
 R8C  C13   O12  C4   119.65  3.000
 R8C  C18   C13  C14  120.72  3.000
 R8C  C14   C13  O12  114.28  3.000
 R8C  C18   C13  O12  125.00  3.000
 R8C  H14   C14  C15  119.41  3.000
 R8C  H14   C14  C13  118.45  3.000
 R8C  C15   C14  C13  122.13  3.000
 R8C  H15   C15  C16  122.55  3.000
 R8C  H15   C15  C14  120.18  3.000
 R8C  C16   C15  C14  117.26  3.000
 R8C  N21   C16  C17  106.22  3.000
 R8C  N21   C16  C15  132.71  3.000
 R8C  C17   C16  C15  121.04  3.000
 R8C  C19   C17  C18  134.53  3.000
 R8C  C19   C17  C16  104.23  3.000
 R8C  C18   C17  C16  121.24  3.000
 R8C  H18   C18  C17  119.59  3.000
 R8C  H18   C18  C13  122.81  3.000
 R8C  C17   C18  C13  117.59  3.000
 R8C  H19   C19  N20  120.55  3.000
 R8C  H19   C19  C17  128.45  3.000
 R8C  N20   C19  C17  110.99  3.000
 R8C  N21   N20  C19  107.27  3.000
 R8C  C22   N21  N20  119.96  3.000
 R8C  C22   N21  C16  128.72  3.000
 R8C  N20   N21  C16  111.29  3.000
 R8C  C27   C22  C23  120.02  3.000
 R8C  C27   C22  N21  120.39  3.000
 R8C  C23   C22  N21  119.59  3.000
 R8C  H23   C23  C24  119.70  3.000
 R8C  H23   C23  C22  120.20  3.000
 R8C  C24   C23  C22  120.10  3.000
 R8C  H24   C24  C25  120.57  3.000
 R8C  H24   C24  C23  120.50  3.000
 R8C  C25   C24  C23  118.92  3.000
 R8C  F28   C25  C26  119.06  3.000
 R8C  F28   C25  C24  118.99  3.000
 R8C  C26   C25  C24  121.95  3.000
 R8C  H26   C26  C27  120.46  3.000
 R8C  H26   C26  C25  120.69  3.000
 R8C  C27   C26  C25  118.84  3.000
 R8C  H27   C27  C26  119.07  3.000
 R8C  H27   C27  C22  120.77  3.000
 R8C  C26   C27  C22  120.15  3.000
 R8C  HN29  N29  C30  119.69  3.000
 R8C  HN29  N29  C2   116.60  3.000
 R8C  C30   N29  C2   123.67  3.000
 R8C  C32   C30  O31  119.58  3.000
 R8C  O31   C30  N29  126.82  3.000
 R8C  C32   C30  N29  113.60  3.000
 R8C  F35   C32  F34  108.19  3.000
 R8C  F35   C32  F33  108.11  3.000
 R8C  F34   C32  F33  107.45  3.000
 R8C  F35   C32  C30  110.60  3.000
 R8C  F34   C32  C30  111.48  3.000
 R8C  F33   C32  C30  110.89  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
 R8C  CONST_01  C9    C10  C11  C6     0.00   0.0  0
 R8C  CONST_02  C9    C8   C7   C6     0.00   0.0  0
 R8C  CONST_03  C10   C11  C6   C7     0.00   0.0  0
 R8C  CONST_04  C10   C9   C8   C7     0.00   0.0  0
 R8C  CONST_05  C11   C6   C7   C8     0.00   0.0  0
 R8C  CONST_06  C11   C10  C9   C8     0.00   0.0  0
 R8C  CONST_07  C16   C17  C18  C13    0.00   0.0  0
 R8C  CONST_08  C19   C17  C18  C13  180.00   0.0  0
 R8C  CONST_09  C16   C15  C14  C13    0.00   0.0  0
 R8C  CONST_10  C17   C18  C13  C14    0.00   0.0  0
 R8C  CONST_11  C17   C16  C15  C14    0.00   0.0  0
 R8C  CONST_12  N21   C16  C15  C14  180.00   0.0  0
 R8C  CONST_13  C18   C13  C14  C15    0.00   0.0  0
 R8C  CONST_14  C18   C17  C16  C15    0.00   0.0  0
 R8C  CONST_15  C19   C17  C16  C15  180.00   0.0  0
 R8C  CONST_16  N20   N21  C16  C15  180.00   0.0  0
 R8C  CONST_17  C22   N21  C16  C15    0.00   0.0  0
 R8C  CONST_18  N20   C19  C17  C16    0.00   0.0  0
 R8C  CONST_19  C19   N20  N21  C16    0.00   0.0  0
 R8C  CONST_22  N20   N21  C16  C17    0.00   0.0  0
 R8C  CONST_23  C22   N21  C16  C17  180.00   0.0  0
 R8C  CONST_24  N21   N20  C19  C17    0.00   0.0  0
 R8C  CONST_25  N21   C16  C17  C18  180.00   0.0  0
 R8C  CONST_26  N20   C19  C17  C18  180.00   0.0  0
 R8C  CONST_27  N21   C16  C17  C19    0.00   0.0  0
 R8C  CONST_28  C22   N21  N20  C19  180.00   0.0  0
 R8C  CONST_31  C24   C23  C22  N21  180.00   0.0  0
 R8C  CONST_32  C26   C27  C22  N21  180.00   0.0  0
 R8C  CONST_33  C25   C24  C23  C22    0.00   0.0  0
 R8C  CONST_34  C25   C26  C27  C22    0.00   0.0  0
 R8C  CONST_35  C26   C27  C22  C23    0.00   0.0  0
 R8C  CONST_36  C26   C25  C24  C23    0.00   0.0  0
 R8C  CONST_37  C27   C22  C23  C24    0.00   0.0  0
 R8C  CONST_38  C27   C26  C25  C24    0.00   0.0  0
 R8C  CONST_39  C10   C11  C6   C4   180.00   0.0  0
 R8C  CONST_40  C8    C7   C6   C4   180.00   0.0  0
 R8C  CONST_41  C17   C18  C13  O12  180.00   0.0  0
 R8C  CONST_42  C15   C14  C13  O12  180.00   0.0  0
 R8C  CONST_43  F28   C25  C24  C23  180.00   0.0  0
 R8C  CONST_44  F28   C25  C26  C27  180.00   0.0  0
 R8C  CONST_45  H10   C10  C11  C6   180.00   0.0  0
 R8C  CONST_46  H8    C8   C7   C6   180.00   0.0  0
 R8C  CONST_47  H11   C11  C6   C7   180.00   0.0  0
 R8C  CONST_48  H9    C9   C8   C7   180.00   0.0  0
 R8C  CONST_49  H7    C7   C8   C9   180.00   0.0  0
 R8C  CONST_50  H15   C15  C14  C13  180.00   0.0  0
 R8C  CONST_51  H18   C18  C13  C14  180.00   0.0  0
 R8C  CONST_52  H14   C14  C15  C16  180.00   0.0  0
 R8C  CONST_53  H19   C19  C17  C16  180.00   0.0  0
 R8C  CONST_54  H23   C23  C22  N21    0.00   0.0  0
 R8C  CONST_55  H27   C27  C22  N21    0.00   0.0  0
 R8C  CONST_56  H24   C24  C23  C22  180.00   0.0  0
 R8C  CONST_57  H26   C26  C27  C22  180.00   0.0  0
 R8C  CONST_58  C32   C30  N29  C2   180.00   0.0  0
 R8C  CONST_59  O31   C30  N29  C2     0.00   0.0  0
 R8C  CONST_60  HN29  N29  C30  O31  180.00   0.0  0
 R8C  Var_01    C18   C13  O12  C4    -3.35  30.0  2
 R8C  Var_02    F33   C32  C30  N29  -64.18  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 R8C  chir_01  C2  C1   N29  C4  positiv
 R8C  chir_02  C4  O12  C2   C6  negativ

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
 R8C  plan-1  C4    0.020
 R8C  plan-1  C6    0.020
 R8C  plan-1  C7    0.020
 R8C  plan-1  C8    0.020
 R8C  plan-1  C9    0.020
 R8C  plan-1  C10   0.020
 R8C  plan-1  C11   0.020
 R8C  plan-1  H7    0.020
 R8C  plan-1  H8    0.020
 R8C  plan-1  H9    0.020
 R8C  plan-1  H10   0.020
 R8C  plan-1  H11   0.020
 R8C  plan-2  N21   0.020
 R8C  plan-2  C22   0.020
 R8C  plan-2  C23   0.020
 R8C  plan-2  C24   0.020
 R8C  plan-2  C25   0.020
 R8C  plan-2  C26   0.020
 R8C  plan-2  C27   0.020
 R8C  plan-2  F28   0.020
 R8C  plan-2  H23   0.020
 R8C  plan-2  H24   0.020
 R8C  plan-2  H26   0.020
 R8C  plan-2  H27   0.020
 R8C  plan-3  O12   0.020
 R8C  plan-3  C13   0.020
 R8C  plan-3  C14   0.020
 R8C  plan-3  C15   0.020
 R8C  plan-3  C16   0.020
 R8C  plan-3  C17   0.020
 R8C  plan-3  C18   0.020
 R8C  plan-3  C19   0.020
 R8C  plan-3  N20   0.020
 R8C  plan-3  N21   0.020
 R8C  plan-3  C22   0.020
 R8C  plan-3  H14   0.020
 R8C  plan-3  H15   0.020
 R8C  plan-3  H18   0.020
 R8C  plan-3  H19   0.020
 R8C  plan-4  C2    0.020
 R8C  plan-4  N29   0.020
 R8C  plan-4  C30   0.020
 R8C  plan-4  O31   0.020
 R8C  plan-4  C32   0.020
 R8C  plan-4  HN29  0.020

