# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 20:19:36 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: 3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1c(nnc1C2(CC2)c3ccc(F)cc3)c4ccc(OC(F)(F)F)cc4
#
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
 T30  T30  3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole  ligand  48  29  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_T30
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
 T30  F21   F  F     0  -0.315   5.8750   3.5132  -0.5521
 T30  C18   C  CR6   0   0.516   5.3195   2.2949  -0.4495
 T30  C14   C  CR16  0  -0.398   4.5273   1.8303  -1.4832
 T30  C9    C  CR16  0  -0.259   3.9536   0.5753  -1.3644
 T30  C13   C  CR16  0  -0.399   5.5550   1.5431   0.6825
 T30  C8    C  CR16  0  -0.304   4.9654   0.2892   0.7839
 T30  C3    C  CR6   0   0.111   4.1565  -0.2110  -0.2298
 T30  C1    C  CT    0  -0.170   3.4880  -1.5494  -0.1516
 T30  C4    C  CH2   0  -0.453   4.2628  -2.7408  -0.6616
 T30  C5    C  CH2   0  -0.477   3.9819  -2.6107   0.7943
 T30  C2    C  CR5   0   0.441   2.0451  -1.5458  -0.4912
 T30  N6    N  NR5   0  -0.492   1.0209  -1.0130   0.2383
 T30  C11   C  CH1   0  -0.131   1.0259  -0.2068   1.4686
 T30  C16   C  CH3   0  -0.664   1.8708  -0.8165   2.5734
 T30  C17   C  CH3   0  -0.642   1.3612   1.2487   1.1752
 T30  N7    N  N     0  -0.322   1.5692  -2.0630  -1.5923
 T30  N12   N  N     0  -0.327   0.2334  -1.8790  -1.6086
 T30  C10   C  CR5   0   0.387  -0.0896  -1.2502  -0.5135
 T30  C15   C  CR6   0  -0.018  -1.4611  -0.8586  -0.1657
 T30  C19   C  CR16  0  -0.263  -2.1726  -0.0256  -1.0201
 T30  C22   C  CR16  0  -0.330  -3.4833   0.3414  -0.7478
 T30  C20   C  CR16  0  -0.266  -2.0933  -1.3432   0.9786
 T30  C23   C  CR16  0  -0.314  -3.3966  -0.9852   1.2667
 T30  C24   C  CR6   0   0.354  -4.0848  -0.1417   0.4047
 T30  O25   O  O2    0  -0.503  -5.3728   0.1386   0.8077
 T30  C26   C  CT    0   1.083  -6.1837   0.9781   0.1528
 T30  F29   F  F     0  -0.301  -6.4671   0.5662  -1.0831
 T30  F27   F  F     0  -0.271  -7.3145   1.0409   0.8357
 T30  F28   F  F     0  -0.301  -5.6849   2.2107   0.0591
 T30  H14   H  HCR6  0   0.281   4.3610   2.4364  -2.3641
 T30  H9    H  HCR6  0   0.261   3.3328   0.2051  -2.1714
 T30  H13   H  HCR6  0   0.281   6.1791   1.9265   1.4791
 T30  H8    H  HCR6  0   0.259   5.1438  -0.2886   1.6812
 T30  H4    H  HCH2  0   0.264   3.7257  -3.4859  -1.2322
 T30  H4A   H  HCH2  0   0.265   5.2701  -2.5466  -1.0066
 T30  H5    H  HCH2  0   0.267   4.7988  -2.3716   1.4630
 T30  H5A   H  HCH2  0   0.268   3.2387  -3.2636   1.2341
 T30  H11   H  HCH1  0   0.272  -0.0054  -0.2284   1.8153
 T30  H16   H  HCH3  0   0.244   2.9386  -0.7291   2.3878
 T30  H16A  H  HCH3  0   0.254   1.6527  -0.2912   3.5027
 T30  H16B  H  HCH3  0   0.245   1.6301  -1.8690   2.7215
 T30  H17   H  HCH3  0   0.239   0.7164   1.6465   0.3911
 T30  H17A  H  HCH3  0   0.244   1.1942   1.8399   2.0754
 T30  H17B  H  HCH3  0   0.244   2.3967   1.3870   0.8696
 T30  H19   H  HCR6  0   0.274  -1.7009   0.3558  -1.9159
 T30  H22   H  HCR6  0   0.295  -3.9845   0.9930  -1.4479
 T30  H20   H  HCR6  0   0.280  -1.5755  -2.0170   1.6496
 T30  H23   H  HCR6  0   0.289  -3.8836  -1.3644   2.1555

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
 T30  F21  C18   single    1.343  0.020  1.343
 T30  C18  C13   aromatic  1.379  0.020  1.379
 T30  C18  C14   aromatic  1.383  0.020  1.383
 T30  C14  C9    aromatic  1.385  0.020  1.385
 T30  C14  H14   single    0.930  0.020  1.080
 T30  C9   C3    aromatic  1.395  0.020  1.395
 T30  C9   H9    single    0.930  0.020  1.080
 T30  C13  C8    aromatic  1.389  0.020  1.389
 T30  C13  H13   single    0.930  0.020  1.080
 T30  C8   C3    aromatic  1.390  0.020  1.390
 T30  C8   H8    single    0.930  0.020  1.080
 T30  C3   C1    single    1.498  0.020  1.498
 T30  C2   C1    single    1.482  0.020  1.482
 T30  C1   C5    single    1.505  0.020  1.505
 T30  C1   C4    single    1.510  0.020  1.510
 T30  C5   C4    single    1.488  0.020  1.488
 T30  C4   H4    single    0.970  0.020  1.090
 T30  C4   H4A   single    0.970  0.020  1.090
 T30  C5   H5    single    0.970  0.020  1.090
 T30  C5   H5A   single    0.970  0.020  1.090
 T30  N6   C2    aromatic  1.366  0.020  1.366
 T30  C2   N7    aromatic  1.306  0.020  1.306
 T30  C11  N6    single    1.471  0.020  1.471
 T30  N6   C10   aromatic  1.362  0.020  1.362
 T30  C17  C11   single    1.522  0.020  1.522
 T30  C16  C11   single    1.519  0.020  1.519
 T30  C11  H11   single    0.970  0.020  1.090
 T30  C16  H16   single    0.970  0.020  1.090
 T30  C16  H16A  single    0.970  0.020  1.090
 T30  C16  H16B  single    0.970  0.020  1.090
 T30  C17  H17   single    0.970  0.020  1.090
 T30  C17  H17A  single    0.970  0.020  1.090
 T30  C17  H17B  single    0.970  0.020  1.090
 T30  N12  N7    aromatic  1.348  0.020  1.348
 T30  C10  N12   aromatic  1.303  0.020  1.303
 T30  C15  C10   single    1.468  0.020  1.468
 T30  C20  C15   aromatic  1.394  0.020  1.394
 T30  C15  C19   aromatic  1.389  0.020  1.389
 T30  C22  C19   aromatic  1.388  0.020  1.388
 T30  C19  H19   single    0.930  0.020  1.080
 T30  C24  C22   aromatic  1.387  0.020  1.387
 T30  C22  H22   single    0.930  0.020  1.080
 T30  C23  C20   aromatic  1.382  0.020  1.382
 T30  C20  H20   single    0.930  0.020  1.080
 T30  C23  C24   aromatic  1.389  0.020  1.389
 T30  C23  H23   single    0.930  0.020  1.080
 T30  O25  C24   single    1.378  0.020  1.378
 T30  C26  O25   single    1.338  0.020  1.338
 T30  F27  C26   single    1.323  0.020  1.323
 T30  C26  F29   single    1.333  0.020  1.333
 T30  C26  F28   single    1.333  0.020  1.333

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
 T30  C13   C18  C14   121.89  3.000
 T30  C14   C18  F21   119.00  3.000
 T30  C13   C18  F21   119.12  3.000
 T30  H14   C14  C9    120.91  3.000
 T30  H14   C14  C18   120.56  3.000
 T30  C9    C14  C18   118.54  3.000
 T30  H9    C9   C3    119.77  3.000
 T30  H9    C9   C14   118.89  3.000
 T30  C3    C9   C14   121.34  3.000
 T30  H13   C13  C8    120.72  3.000
 T30  H13   C13  C18   120.63  3.000
 T30  C8    C13  C18   118.65  3.000
 T30  H8    C8   C3    120.57  3.000
 T30  H8    C8   C13   118.20  3.000
 T30  C3    C8   C13   121.23  3.000
 T30  C1    C3   C8    122.89  3.000
 T30  C1    C3   C9    118.75  3.000
 T30  C8    C3   C9    118.35  3.000
 T30  C2    C1   C5    117.72  3.000
 T30  C5    C1   C4     59.17  3.000
 T30  C2    C1   C4    115.09  3.000
 T30  C4    C1   C3    117.28  3.000
 T30  C5    C1   C3    121.09  3.000
 T30  C2    C1   C3    114.85  3.000
 T30  H4A   C4   H4    114.68  3.000
 T30  H4A   C4   C5    118.15  3.000
 T30  H4    C4   C5    118.86  3.000
 T30  H4A   C4   C1    116.34  3.000
 T30  H4    C4   C1    117.85  3.000
 T30  C5    C4   C1     60.25  3.000
 T30  H5A   C5   H5    113.59  3.000
 T30  H5A   C5   C4    118.31  3.000
 T30  H5    C5   C4    118.77  3.000
 T30  H5A   C5   C1    117.08  3.000
 T30  H5    C5   C1    118.70  3.000
 T30  C4    C5   C1     60.58  3.000
 T30  N7    C2   N6    109.36  3.000
 T30  N7    C2   C1    123.15  3.000
 T30  N6    C2   C1    127.48  3.000
 T30  C10   N6   C11   124.05  3.000
 T30  C10   N6   C2    104.40  3.000
 T30  C11   N6   C2    131.16  3.000
 T30  H11   C11  C17   106.81  3.000
 T30  H11   C11  C16   106.71  3.000
 T30  C17   C11  C16   113.68  3.000
 T30  H11   C11  N6    104.62  3.000
 T30  C16   C11  N6    112.97  3.000
 T30  C17   C11  N6    111.32  3.000
 T30  H16B  C16  H16A  107.79  3.000
 T30  H16B  C16  H16   108.53  3.000
 T30  H16A  C16  H16   107.66  3.000
 T30  H16B  C16  C11   111.33  3.000
 T30  H16A  C16  C11   108.39  3.000
 T30  H16   C16  C11   112.95  3.000
 T30  H17B  C17  H17A  107.98  3.000
 T30  H17B  C17  H17   108.33  3.000
 T30  H17A  C17  H17   107.79  3.000
 T30  H17B  C17  C11   112.65  3.000
 T30  H17A  C17  C11   109.01  3.000
 T30  H17   C17  C11   110.93  3.000
 T30  N12   N7   C2    108.49  3.000
 T30  C10   N12  N7    107.52  3.000
 T30  C15   C10  N12   124.00  3.000
 T30  C15   C10  N6    125.77  3.000
 T30  N12   C10  N6    110.23  3.000
 T30  C20   C15  C19   118.75  3.000
 T30  C19   C15  C10   119.51  3.000
 T30  C20   C15  C10   121.69  3.000
 T30  H19   C19  C22   118.75  3.000
 T30  H19   C19  C15   119.83  3.000
 T30  C22   C19  C15   121.43  3.000
 T30  H22   C22  C24   123.21  3.000
 T30  H22   C22  C19   118.07  3.000
 T30  C24   C22  C19   118.72  3.000
 T30  H20   C20  C23   118.88  3.000
 T30  H20   C20  C15   120.53  3.000
 T30  C23   C20  C15   120.58  3.000
 T30  H23   C23  C24   119.98  3.000
 T30  H23   C23  C20   120.33  3.000
 T30  C24   C23  C20   119.69  3.000
 T30  O25   C24  C23   113.90  3.000
 T30  O25   C24  C22   125.27  3.000
 T30  C23   C24  C22   120.83  3.000
 T30  C26   O25  C24   123.41  3.000
 T30  F28   C26  F27   108.20  3.000
 T30  F28   C26  F29   107.46  3.000
 T30  F27   C26  F29   108.15  3.000
 T30  F28   C26  O25   112.81  3.000
 T30  F29   C26  O25   112.87  3.000
 T30  F27   C26  O25   107.17  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
 T30  CONST_01  C3   C8   C13  C18     0.00   0.0  0
 T30  CONST_02  C3   C9   C14  C18     0.00   0.0  0
 T30  CONST_03  C8   C13  C18  C14     0.00   0.0  0
 T30  CONST_04  C8   C3   C9   C14     0.00   0.0  0
 T30  CONST_05  C13  C18  C14  C9      0.00   0.0  0
 T30  CONST_06  C13  C8   C3   C9      0.00   0.0  0
 T30  CONST_07  N12  C10  N6   C2      0.00   0.0  0
 T30  CONST_08  C15  C10  N6   C2    180.00   0.0  0
 T30  CONST_09  C10  N12  N7   C2      0.00   0.0  0
 T30  CONST_10  N12  N7   C2   N6      0.00   0.0  0
 T30  CONST_11  N7   N12  C10  N6      0.00   0.0  0
 T30  CONST_14  C10  N6   C2   N7      0.00   0.0  0
 T30  CONST_15  C15  C10  N12  N7    180.00   0.0  0
 T30  CONST_18  C23  C20  C15  C10   180.00   0.0  0
 T30  CONST_19  C22  C19  C15  C10   180.00   0.0  0
 T30  CONST_20  C24  C23  C20  C15     0.00   0.0  0
 T30  CONST_21  C24  C22  C19  C15     0.00   0.0  0
 T30  CONST_22  C23  C20  C15  C19     0.00   0.0  0
 T30  CONST_23  C23  C24  C22  C19     0.00   0.0  0
 T30  CONST_24  C20  C15  C19  C22     0.00   0.0  0
 T30  CONST_25  C20  C23  C24  C22     0.00   0.0  0
 T30  CONST_26  C1   C3   C9   C14   180.00   0.0  0
 T30  CONST_27  C1   C3   C8   C13   180.00   0.0  0
 T30  CONST_28  C10  N6   C2   C1    180.00   0.0  0
 T30  CONST_29  N12  N7   C2   C1    180.00   0.0  0
 T30  CONST_30  C8   C13  C18  F21   180.00   0.0  0
 T30  CONST_31  C9   C14  C18  F21   180.00   0.0  0
 T30  CONST_32  C11  N6   C2   C1      0.00   0.0  0
 T30  CONST_33  N7   C2   N6   C11   180.00   0.0  0
 T30  CONST_34  N12  C10  N6   C11   180.00   0.0  0
 T30  CONST_35  C15  C10  N6   C11     0.00   0.0  0
 T30  CONST_36  O25  C24  C22  C19   180.00   0.0  0
 T30  CONST_37  O25  C24  C23  C20   180.00   0.0  0
 T30  CONST_38  H8   C8   C13  C18   180.00   0.0  0
 T30  CONST_39  H9   C9   C14  C18   180.00   0.0  0
 T30  CONST_40  H13  C13  C18  C14   180.00   0.0  0
 T30  CONST_41  H14  C14  C18  C13   180.00   0.0  0
 T30  CONST_42  H20  C20  C15  C10     0.00   0.0  0
 T30  CONST_43  H19  C19  C15  C10     0.00   0.0  0
 T30  CONST_44  H23  C23  C20  C15   180.00   0.0  0
 T30  CONST_45  H22  C22  C19  C15   180.00   0.0  0
 T30  Var_01    C2   C1   C3   C9    -48.09  30.0  2
 T30  Var_02    N6   C2   C1   C3    -70.38  30.0  1
 T30  Var_03    C4   C5   C1   C3   -105.27  30.0  1
 T30  Var_04    C17  C11  N6   C2     78.95  30.0  2
 T30  Var_05    F27  C26  O25  C24  -178.04  30.0  3
 T30  Var_06    H17  C17  C11  N6     52.19  30.0  3
 T30  Var_07    H16  C16  C11  N6     73.02  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
 T30  plan-1  C1   0.020
 T30  plan-1  C2   0.020
 T30  plan-1  N6   0.020
 T30  plan-1  C11  0.020
 T30  plan-1  N7   0.020
 T30  plan-1  N12  0.020
 T30  plan-1  C10  0.020
 T30  plan-1  C15  0.020
 T30  plan-2  F21  0.020
 T30  plan-2  C18  0.020
 T30  plan-2  C14  0.020
 T30  plan-2  C9   0.020
 T30  plan-2  C13  0.020
 T30  plan-2  C8   0.020
 T30  plan-2  C3   0.020
 T30  plan-2  C1   0.020
 T30  plan-2  H14  0.020
 T30  plan-2  H9   0.020
 T30  plan-2  H13  0.020
 T30  plan-2  H8   0.020
 T30  plan-3  C10  0.020
 T30  plan-3  C15  0.020
 T30  plan-3  C19  0.020
 T30  plan-3  C22  0.020
 T30  plan-3  C20  0.020
 T30  plan-3  C23  0.020
 T30  plan-3  C24  0.020
 T30  plan-3  O25  0.020
 T30  plan-3  H19  0.020
 T30  plan-3  H22  0.020
 T30  plan-3  H20  0.020
 T30  plan-3  H23  0.020

