# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 09:17:28 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c(CNc2cccc(c2)C(=O)NCc3ccccc3C(F)(F)F)nnc1c4ccncc4
#
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
 QRW  QRW  3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide  ligand  55  34  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QRW
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
 QRW  C1    C  CR6   0   0.113  -7.4950   0.3027  -0.3171
 QRW  C2    C  CR16  0  -0.346  -8.2103   0.0546  -1.4859
 QRW  C3    C  CR16  0  -0.055  -9.2833   0.8727  -1.7972
 QRW  N4    N  N     0  -0.401  -9.6762   1.8900  -1.0383
 QRW  C5    C  CR16  0  -0.054  -8.9990   2.1171   0.0795
 QRW  C6    C  CR16  0  -0.363  -7.9111   1.3596   0.4868
 QRW  C7    C  CR5   0   0.414  -6.3795  -0.5702   0.0423
 QRW  N8    N  N     0  -0.321  -6.3596  -1.8594  -0.1768
 QRW  N9    N  N     0  -0.321  -5.1907  -2.3391   0.2898
 QRW  C10   C  CR5   0   0.406  -4.5153  -1.3368   0.7816
 QRW  N11   N  NR5   0  -0.473  -5.2243  -0.1902   0.6453
 QRW  C12   C  CH3   0  -0.561  -4.7868   1.1387   1.0274
 QRW  C13   C  CH2   0  -0.389  -3.1639  -1.4255   1.3959
 QRW  N14   N  NH1   0  -0.704  -2.1793  -0.8086   0.5340
 QRW  C15   C  CR6   0   0.401  -0.8680  -0.6699   0.9421
 QRW  C16   C  CR16  0  -0.340  -0.4789  -0.7636   2.2830
 QRW  C17   C  CR16  0  -0.233   0.8460  -0.5626   2.6411
 QRW  C18   C  CR16  0  -0.325   1.8108  -0.2666   1.6922
 QRW  C19   C  CR6   0  -0.025   1.4336  -0.1803   0.3519
 QRW  C20   C  CR16  0  -0.371   0.1145  -0.3944  -0.0161
 QRW  C21   C  C     0   0.531   2.4254   0.0999  -0.7323
 QRW  O22   O  O     0  -0.487   2.2932  -0.3647  -1.8559
 QRW  N23   N  NH1   0  -0.634   3.4503   0.8941  -0.3790
 QRW  C24   C  CH2   0  -0.377   4.5414   1.2332  -1.2657
 QRW  C25   C  CR6   0   0.115   5.8471   1.2937  -0.5077
 QRW  C26   C  CR6   0  -0.251   6.6310   0.1756  -0.1857
 QRW  C27   C  CR16  0  -0.280   7.7987   0.3315   0.5521
 QRW  C28   C  CR16  0  -0.249   8.2020   1.5875   0.9825
 QRW  C29   C  CR16  0  -0.230   7.4393   2.6978   0.6673
 QRW  C30   C  CR16  0  -0.286   6.2750   2.5422  -0.0715
 QRW  C31   C  CT    0   1.059   6.2507  -1.2007  -0.6509
 QRW  F32   F  F     0  -0.300   7.1102  -2.1351  -0.2341
 QRW  F33   F  F     0  -0.310   5.0410  -1.5752  -0.2138
 QRW  F34   F  F     0  -0.315   6.2197  -1.2860  -1.9909
 QRW  H2    H  HCR6  0   0.275  -7.9320  -0.7522  -2.1495
 QRW  H3    H  HCR6  0   0.271  -9.8468   0.6982  -2.7067
 QRW  H5    H  HCR6  0   0.272  -9.3379   2.9429   0.6947
 QRW  H6    H  HCR6  0   0.282  -7.4308   1.5907   1.4272
 QRW  H12   H  HCH3  0   0.276  -5.0892   1.3690   2.0468
 QRW  H12A  H  HCH3  0   0.288  -3.7045   1.1898   0.9507
 QRW  H12B  H  HCH3  0   0.281  -5.2104   1.8743   0.3498
 QRW  H13   H  HCH2  0   0.274  -3.1795  -0.9108   2.3591
 QRW  H13A  H  HCH2  0   0.273  -2.9528  -2.4810   1.6012
 QRW  HN14  H  HNH1  0   0.389  -2.2783  -1.0596  -0.4385
 QRW  H16   H  HCR6  0   0.273  -1.1984  -0.9952   3.0565
 QRW  H17   H  HCR6  0   0.261   1.1266  -0.6518   3.6826
 QRW  H18   H  HCR6  0   0.253   2.8424  -0.1435   1.9956
 QRW  H20   H  HCR6  0   0.263  -0.1673  -0.3351  -1.0611
 QRW  HN23  H  HNH1  0   0.407   3.4201   1.3629   0.5123
 QRW  H24   H  HCH2  0   0.272   4.5613   0.5128  -2.0796
 QRW  H24A  H  HCH2  0   0.272   4.3646   2.2088  -1.7259
 QRW  H27   H  HCR6  0   0.274   8.4130  -0.5220   0.8013
 QRW  H28   H  HCR6  0   0.271   9.1129   1.6896   1.5566
 QRW  H29   H  HCR6  0   0.270   7.7459   3.6838   0.9901
 QRW  H30   H  HCR6  0   0.267   5.6816   3.4136  -0.3202

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
 QRW  C1   C2    aromatic  1.393  0.020  1.393
 QRW  C1   C6    aromatic  1.392  0.020  1.392
 QRW  C1   C7    single    1.461  0.020  1.461
 QRW  C2   C3    aromatic  1.385  0.020  1.385
 QRW  C3   N4    aromatic  1.329  0.020  1.329
 QRW  N4   C5    aromatic  1.326  0.020  1.326
 QRW  C5   C6    aromatic  1.387  0.020  1.387
 QRW  C7   N8    aromatic  1.308  0.020  1.308
 QRW  C7   N11   aromatic  1.357  0.020  1.357
 QRW  N8   N9    aromatic  1.347  0.020  1.347
 QRW  N9   C10   aromatic  1.305  0.020  1.305
 QRW  C10  N11   aromatic  1.355  0.020  1.355
 QRW  C10  C13   single    1.487  0.020  1.487
 QRW  N11  C12   single    1.450  0.020  1.450
 QRW  C13  N14   single    1.447  0.020  1.447
 QRW  N14  C15   single    1.380  0.020  1.380
 QRW  C15  C16   aromatic  1.399  0.020  1.399
 QRW  C15  C20   aromatic  1.400  0.020  1.400
 QRW  C16  C17   aromatic  1.387  0.020  1.387
 QRW  C17  C18   aromatic  1.385  0.020  1.385
 QRW  C18  C19   aromatic  1.395  0.020  1.395
 QRW  C19  C20   aromatic  1.386  0.020  1.386
 QRW  C19  C21   single    1.496  0.020  1.496
 QRW  C21  O22   double    1.223  0.020  1.223
 QRW  C21  N23   single    1.344  0.020  1.344
 QRW  N23  C24   single    1.446  0.020  1.446
 QRW  C24  C25   single    1.511  0.020  1.511
 QRW  C25  C26   aromatic  1.403  0.020  1.403
 QRW  C25  C30   aromatic  1.390  0.020  1.390
 QRW  C26  C27   aromatic  1.390  0.020  1.390
 QRW  C26  C31   single    1.502  0.020  1.502
 QRW  C27  C28   aromatic  1.388  0.020  1.388
 QRW  C28  C29   aromatic  1.383  0.020  1.383
 QRW  C29  C30   aromatic  1.388  0.020  1.388
 QRW  C31  F32   single    1.336  0.020  1.336
 QRW  C31  F33   single    1.340  0.020  1.340
 QRW  C31  F34   single    1.343  0.020  1.343
 QRW  C2   H2    single    0.930  0.020  1.080
 QRW  C3   H3    single    0.930  0.020  1.080
 QRW  C5   H5    single    0.930  0.020  1.080
 QRW  C6   H6    single    0.930  0.020  1.080
 QRW  C12  H12   single    0.970  0.020  1.090
 QRW  C12  H12A  single    0.970  0.020  1.090
 QRW  C12  H12B  single    0.970  0.020  1.090
 QRW  C13  H13   single    0.970  0.020  1.090
 QRW  C13  H13A  single    0.970  0.020  1.090
 QRW  N14  HN14  single    0.890  0.020  1.040
 QRW  C16  H16   single    0.930  0.020  1.080
 QRW  C17  H17   single    0.930  0.020  1.080
 QRW  C18  H18   single    0.930  0.020  1.080
 QRW  C20  H20   single    0.930  0.020  1.080
 QRW  N23  HN23  single    0.860  0.020  1.020
 QRW  C24  H24   single    0.970  0.020  1.090
 QRW  C24  H24A  single    0.970  0.020  1.090
 QRW  C27  H27   single    0.930  0.020  1.080
 QRW  C28  H28   single    0.930  0.020  1.080
 QRW  C29  H29   single    0.930  0.020  1.080
 QRW  C30  H30   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
 QRW  C7    C1   C6    122.68  3.000
 QRW  C7    C1   C2    119.48  3.000
 QRW  C6    C1   C2    117.81  3.000
 QRW  H2    C2   C3    120.16  3.000
 QRW  H2    C2   C1    121.06  3.000
 QRW  C3    C2   C1    118.78  3.000
 QRW  H3    C3   N4    116.66  3.000
 QRW  H3    C3   C2    119.75  3.000
 QRW  N4    C3   C2    123.58  3.000
 QRW  C5    N4   C3    117.48  3.000
 QRW  H5    C5   C6    119.64  3.000
 QRW  H5    C5   N4    116.69  3.000
 QRW  C6    C5   N4    123.67  3.000
 QRW  H6    C6   C5    119.17  3.000
 QRW  H6    C6   C1    122.15  3.000
 QRW  C5    C6   C1    118.67  3.000
 QRW  N11   C7   N8    109.72  3.000
 QRW  N11   C7   C1    126.28  3.000
 QRW  N8    C7   C1    124.01  3.000
 QRW  N9    N8   C7    107.84  3.000
 QRW  C10   N9   N8    107.82  3.000
 QRW  C13   C10  N11   124.58  3.000
 QRW  C13   C10  N9    125.46  3.000
 QRW  N11   C10  N9    109.96  3.000
 QRW  C12   N11  C10   126.23  3.000
 QRW  C12   N11  C7    129.07  3.000
 QRW  C10   N11  C7    104.66  3.000
 QRW  H12B  C12  H12A  108.22  3.000
 QRW  H12B  C12  H12   109.44  3.000
 QRW  H12A  C12  H12   109.46  3.000
 QRW  H12B  C12  N11   109.79  3.000
 QRW  H12A  C12  N11   108.97  3.000
 QRW  H12   C12  N11   110.91  3.000
 QRW  H13A  C13  H13   106.95  3.000
 QRW  H13A  C13  N14   113.03  3.000
 QRW  H13   C13  N14   109.52  3.000
 QRW  H13A  C13  C10   108.05  3.000
 QRW  H13   C13  C10   108.85  3.000
 QRW  N14   C13  C10   110.30  3.000
 QRW  HN14  N14  C15   113.77  3.000
 QRW  HN14  N14  C13   113.66  3.000
 QRW  C15   N14  C13   120.88  3.000
 QRW  C20   C15  C16   118.30  3.000
 QRW  C20   C15  N14   118.96  3.000
 QRW  C16   C15  N14   122.73  3.000
 QRW  H16   C16  C17   118.80  3.000
 QRW  H16   C16  C15   120.98  3.000
 QRW  C17   C16  C15   120.22  3.000
 QRW  H17   C17  C18   119.75  3.000
 QRW  H17   C17  C16   118.96  3.000
 QRW  C18   C17  C16   121.29  3.000
 QRW  H18   C18  C19   121.33  3.000
 QRW  H18   C18  C17   119.75  3.000
 QRW  C19   C18  C17   118.88  3.000
 QRW  C21   C19  C20   117.87  3.000
 QRW  C21   C19  C18   121.91  3.000
 QRW  C20   C19  C18   120.19  3.000
 QRW  H20   C20  C19   119.66  3.000
 QRW  H20   C20  C15   119.23  3.000
 QRW  C19   C20  C15   121.10  3.000
 QRW  N23   C21  O22   123.26  3.000
 QRW  N23   C21  C19   115.20  3.000
 QRW  O22   C21  C19   121.53  3.000
 QRW  HN23  N23  C24   117.12  3.000
 QRW  HN23  N23  C21   118.99  3.000
 QRW  C24   N23  C21   123.56  3.000
 QRW  H24A  C24  H24   106.22  3.000
 QRW  H24A  C24  C25   108.37  3.000
 QRW  H24   C24  C25   112.72  3.000
 QRW  H24A  C24  N23   110.20  3.000
 QRW  H24   C24  N23   108.51  3.000
 QRW  C25   C24  N23   110.72  3.000
 QRW  C30   C25  C26   118.15  3.000
 QRW  C30   C25  C24   117.35  3.000
 QRW  C26   C25  C24   124.48  3.000
 QRW  C31   C26  C27   118.68  3.000
 QRW  C31   C26  C25   121.18  3.000
 QRW  C27   C26  C25   120.12  3.000
 QRW  H27   C27  C28   118.56  3.000
 QRW  H27   C27  C26   120.75  3.000
 QRW  C28   C27  C26   120.69  3.000
 QRW  H28   C28  C29   120.63  3.000
 QRW  H28   C28  C27   119.66  3.000
 QRW  C29   C28  C27   119.71  3.000
 QRW  H29   C29  C30   119.92  3.000
 QRW  H29   C29  C28   120.48  3.000
 QRW  C30   C29  C28   119.59  3.000
 QRW  H30   C30  C29   119.45  3.000
 QRW  H30   C30  C25   118.81  3.000
 QRW  C29   C30  C25   121.74  3.000
 QRW  F34   C31  F33   106.67  3.000
 QRW  F34   C31  F32   106.36  3.000
 QRW  F33   C31  F32   106.47  3.000
 QRW  F34   C31  C26   111.91  3.000
 QRW  F33   C31  C26   112.57  3.000
 QRW  F32   C31  C26   112.42  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
 QRW  CONST_01  N4    C3   C2   C1      0.00   0.0  0
 QRW  CONST_02  N4    C5   C6   C1      0.00   0.0  0
 QRW  CONST_03  N9    N8   C7   C1    180.00   0.0  0
 QRW  CONST_04  C10   N11  C7   C1    180.00   0.0  0
 QRW  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 QRW  CONST_08  C5    N4   C3   C2      0.00   0.0  0
 QRW  CONST_09  C6    C1   C2   C3      0.00   0.0  0
 QRW  CONST_10  C7    C1   C2   C3    180.00   0.0  0
 QRW  CONST_11  C6    C5   N4   C3      0.00   0.0  0
 QRW  CONST_12  C7    C1   C6   C5    180.00   0.0  0
 QRW  CONST_15  C10   N9   N8   C7      0.00   0.0  0
 QRW  CONST_16  N9    C10  N11  C7      0.00   0.0  0
 QRW  CONST_17  C10   N11  C7   N8      0.00   0.0  0
 QRW  CONST_18  N11   C10  N9   N8      0.00   0.0  0
 QRW  CONST_19  N11   C7   N8   N9      0.00   0.0  0
 QRW  CONST_20  C18   C17  C16  C15     0.00   0.0  0
 QRW  CONST_21  C18   C19  C20  C15     0.00   0.0  0
 QRW  CONST_22  C19   C20  C15  C16     0.00   0.0  0
 QRW  CONST_23  C19   C18  C17  C16     0.00   0.0  0
 QRW  CONST_24  C20   C15  C16  C17     0.00   0.0  0
 QRW  CONST_25  C20   C19  C18  C17     0.00   0.0  0
 QRW  CONST_26  C28   C27  C26  C25     0.00   0.0  0
 QRW  CONST_27  C28   C29  C30  C25     0.00   0.0  0
 QRW  CONST_28  C29   C30  C25  C26     0.00   0.0  0
 QRW  CONST_29  C29   C28  C27  C26     0.00   0.0  0
 QRW  CONST_30  C30   C25  C26  C27     0.00   0.0  0
 QRW  CONST_31  C30   C29  C28  C27     0.00   0.0  0
 QRW  CONST_32  C12   N11  C7   C1      0.00   0.0  0
 QRW  CONST_33  C13   C10  N11  C7    180.00   0.0  0
 QRW  CONST_34  C12   N11  C7   N8    180.00   0.0  0
 QRW  CONST_35  C13   C10  N9   N8    180.00   0.0  0
 QRW  CONST_36  C12   N11  C10  N9    180.00   0.0  0
 QRW  CONST_37  C17   C16  C15  N14   180.00   0.0  0
 QRW  CONST_38  C19   C20  C15  N14   180.00   0.0  0
 QRW  CONST_39  C21   C19  C20  C15   180.00   0.0  0
 QRW  CONST_40  C21   C19  C18  C17   180.00   0.0  0
 QRW  CONST_41  C27   C26  C25  C24   180.00   0.0  0
 QRW  CONST_42  C29   C30  C25  C24   180.00   0.0  0
 QRW  CONST_43  C31   C26  C27  C28   180.00   0.0  0
 QRW  CONST_44  C31   C26  C25  C30   180.00   0.0  0
 QRW  CONST_45  H3    C3   C2   C1    180.00   0.0  0
 QRW  CONST_46  H5    C5   C6   C1    180.00   0.0  0
 QRW  CONST_47  H6    C6   C1   C2    180.00   0.0  0
 QRW  CONST_48  H2    C2   C3   N4    180.00   0.0  0
 QRW  CONST_49  H17   C17  C16  C15   180.00   0.0  0
 QRW  CONST_50  H20   C20  C15  C16   180.00   0.0  0
 QRW  CONST_51  H18   C18  C17  C16   180.00   0.0  0
 QRW  CONST_52  H16   C16  C17  C18   180.00   0.0  0
 QRW  CONST_53  H27   C27  C26  C25   180.00   0.0  0
 QRW  CONST_54  H29   C29  C30  C25   180.00   0.0  0
 QRW  CONST_55  H30   C30  C25  C26   180.00   0.0  0
 QRW  CONST_56  H28   C28  C27  C26   180.00   0.0  0
 QRW  CONST_60  C24   N23  C21  C19   180.00   0.0  0
 QRW  CONST_61  HN23  N23  C21  C19     0.00   0.0  0
 QRW  CONST_62  C24   N23  C21  O22     0.00   0.0  0
 QRW  Var_01    N14   C13  C10  N9    109.42  30.0  2
 QRW  Var_02    C15   N14  C13  C10   174.60  30.0  3
 QRW  Var_03    O22   C21  C19  C18   147.75  30.0  2
 QRW  Var_04    C26   C25  C24  N23    82.08  30.0  2
 QRW  Var_05    F32   C31  C26  C25  -179.35  30.0  2
 QRW  Var_06    H12   C12  N11  C7     91.10  30.0  2
 QRW  Var_07    C25   C24  N23  C21  -142.58  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
 QRW  plan-1  C1    0.020
 QRW  plan-1  C7    0.020
 QRW  plan-1  N8    0.020
 QRW  plan-1  N9    0.020
 QRW  plan-1  C10   0.020
 QRW  plan-1  N11   0.020
 QRW  plan-1  C12   0.020
 QRW  plan-1  C13   0.020
 QRW  plan-2  C1    0.020
 QRW  plan-2  C2    0.020
 QRW  plan-2  C3    0.020
 QRW  plan-2  N4    0.020
 QRW  plan-2  C5    0.020
 QRW  plan-2  C6    0.020
 QRW  plan-2  C7    0.020
 QRW  plan-2  H2    0.020
 QRW  plan-2  H3    0.020
 QRW  plan-2  H5    0.020
 QRW  plan-2  H6    0.020
 QRW  plan-3  N14   0.020
 QRW  plan-3  C15   0.020
 QRW  plan-3  C16   0.020
 QRW  plan-3  C17   0.020
 QRW  plan-3  C18   0.020
 QRW  plan-3  C19   0.020
 QRW  plan-3  C20   0.020
 QRW  plan-3  C21   0.020
 QRW  plan-3  H16   0.020
 QRW  plan-3  H17   0.020
 QRW  plan-3  H18   0.020
 QRW  plan-3  H20   0.020
 QRW  plan-4  C24   0.020
 QRW  plan-4  C25   0.020
 QRW  plan-4  C26   0.020
 QRW  plan-4  C27   0.020
 QRW  plan-4  C28   0.020
 QRW  plan-4  C29   0.020
 QRW  plan-4  C30   0.020
 QRW  plan-4  C31   0.020
 QRW  plan-4  H27   0.020
 QRW  plan-4  H28   0.020
 QRW  plan-4  H29   0.020
 QRW  plan-4  H30   0.020
 QRW  plan-5  C19   0.020
 QRW  plan-5  C21   0.020
 QRW  plan-5  O22   0.020
 QRW  plan-5  N23   0.020
 QRW  plan-5  C24   0.020
 QRW  plan-5  HN23  0.020
 QRW  plan-6  C13   0.020
 QRW  plan-6  N14   0.020
 QRW  plan-6  C15   0.020
 QRW  plan-6  HN14  0.020

