# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 17:11:44 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1Oc2ccc(Cn3cc(nn3)c4ccccc4)cc2O
#
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
 53K  53K  2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol  ligand  46  27  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_53K
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
 53K  N1   N  NR5   0  -0.247  -2.2827  -1.9132   0.4165
 53K  N3   N  N     0  -0.089  -2.5818  -1.6596   1.6782
 53K  C4   C  CR16  0  -0.261   7.1194  -0.0975   0.2569
 53K  C5   C  CR16  0  -0.267   6.2197  -1.1468   0.1604
 53K  C6   C  CR16  0  -0.331   4.9174  -0.9136  -0.2633
 53K  C7   C  CR6   0   0.339   4.5231   0.3773  -0.5845
 53K  C8   C  CR6   0   0.246   2.2414  -0.1831  -0.7618
 53K  C10  C  CR16  0  -0.329   0.5705  -1.7378  -1.5119
 53K  C13  C  CR15  0  -0.070  -3.1151  -1.2699  -0.4147
 53K  C15  C  CR6   0   0.066  -5.1023   0.2733   0.0992
 53K  C17  C  CR16  0  -0.236  -6.6556   1.1824  -1.5136
 53K  C20  C  CR16  0  -0.291  -5.7130   1.0415   1.0915
 53K  C21  C  CR16  0  -0.412   0.6688  -1.1003   0.8041
 53K  C22  C  CR6   0   0.333   1.7498  -0.2704   0.5469
 53K  O2   O  OH1   0  -0.612   2.3653   0.4648   1.4860
 53K  O1   O  O2    0  -0.503   3.2684   0.6741  -1.0390
 53K  C3   C  CR16  0  -0.297   6.7068   1.1878  -0.0738
 53K  C2   C  CR6   0   0.018   5.4093   1.4540  -0.4956
 53K  C1   C  CH3   0  -0.715   4.9637   2.8441  -0.8386
 53K  C11  C  CR6   0   0.128   0.0758  -1.8335  -0.2207
 53K  C9   C  CR16  0  -0.305   1.6590  -0.9145  -1.7775
 53K  C12  C  CH2   0  -0.422  -1.1141  -2.7048   0.0775
 53K  N2   N  N     0  -0.320  -3.5980  -0.8716   1.6934
 53K  C14  C  CR5   0   0.156  -3.9741  -0.5964   0.4227
 53K  C19  C  CR16  0  -0.239  -6.7809   1.8700   0.7820
 53K  C18  C  CR16  0  -0.265  -7.2570   1.9449  -0.5205
 53K  C16  C  CR16  0  -0.334  -5.5887   0.3522  -1.2065
 53K  H2   H  HCR6  0   0.258   6.5240  -2.1545   0.4107
 53K  H3   H  HCR6  0   0.272   4.2233  -1.7406  -0.3427
 53K  H4   H  HCR6  0   0.263   0.1164  -2.3048  -2.3144
 53K  H5   H  HCR5  0   0.311  -3.0328  -1.3354  -1.4862
 53K  H6   H  HCR6  0   0.260  -7.0203   1.2302  -2.5313
 53K  H7   H  HCR6  0   0.254  -5.3477   0.9948   2.1089
 53K  H8   H  HCR6  0   0.276   0.2810  -1.1704   1.8153
 53K  H9   H  HOH1  0   0.481   1.9596   0.3179   2.3481
 53K  H10  H  HCR6  0   0.250   7.4084   2.0098   0.0022
 53K  H11  H  HCH3  0   0.245   4.6473   2.9258  -1.8798
 53K  H12  H  HCH3  0   0.245   4.1195   3.1589  -0.2231
 53K  H13  H  HCH3  0   0.243   5.7726   3.5560  -0.6829
 53K  H14  H  HCR6  0   0.274   2.0532  -0.8319  -2.7822
 53K  H15  H  HCH2  0   0.305  -0.9263  -3.3671   0.9220
 53K  H16  H  HCH2  0   0.302  -1.3632  -3.3268  -0.7807
 53K  H17  H  HCR6  0   0.259  -7.2408   2.4632   1.5617
 53K  H18  H  HCR6  0   0.258  -8.0919   2.5908  -0.7590
 53K  H19  H  HCR6  0   0.252  -5.1398  -0.2445  -1.9910
 53K  H1   H  HCR6  0   0.251   8.1347  -0.2744   0.5860

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
 53K  O2   C22  single    1.342  0.020  1.342
 53K  C1   C2   single    1.500  0.020  1.500
 53K  C2   C3   aromatic  1.390  0.020  1.390
 53K  C2   C7   aromatic  1.397  0.020  1.397
 53K  C3   C4   aromatic  1.390  0.020  1.390
 53K  C22  C21  aromatic  1.387  0.020  1.387
 53K  C22  C8   aromatic  1.401  0.020  1.401
 53K  O1   C7   single    1.367  0.020  1.367
 53K  O1   C8   single    1.366  0.020  1.366
 53K  C7   C6   aromatic  1.387  0.020  1.387
 53K  C4   C5   aromatic  1.385  0.020  1.385
 53K  C21  C11  aromatic  1.393  0.020  1.393
 53K  C8   C9   aromatic  1.380  0.020  1.380
 53K  C6   C5   aromatic  1.389  0.020  1.389
 53K  C11  C12  single    1.505  0.020  1.505
 53K  C11  C10  aromatic  1.386  0.020  1.386
 53K  C9   C10  aromatic  1.390  0.020  1.390
 53K  C12  N1   single    1.452  0.020  1.452
 53K  N1   C13  aromatic  1.341  0.020  1.341
 53K  N1   N3   aromatic  1.321  0.020  1.321
 53K  C13  C14  aromatic  1.376  0.020  1.376
 53K  N3   N2   aromatic  1.286  0.020  1.286
 53K  C16  C17  aromatic  1.386  0.020  1.386
 53K  C16  C15  aromatic  1.396  0.020  1.396
 53K  C14  C15  single    1.461  0.020  1.461
 53K  C14  N2   aromatic  1.354  0.020  1.354
 53K  C17  C18  aromatic  1.389  0.020  1.389
 53K  C15  C20  aromatic  1.396  0.020  1.396
 53K  C18  C19  aromatic  1.389  0.020  1.389
 53K  C20  C19  aromatic  1.387  0.020  1.387
 53K  C4   H1   single    0.930  0.020  1.080
 53K  C5   H2   single    0.930  0.020  1.080
 53K  C6   H3   single    0.930  0.020  1.080
 53K  C10  H4   single    0.930  0.020  1.080
 53K  C13  H5   single    0.930  0.020  1.080
 53K  C17  H6   single    0.930  0.020  1.080
 53K  C20  H7   single    0.930  0.020  1.080
 53K  C21  H8   single    0.930  0.020  1.080
 53K  O2   H9   single    0.850  0.020  0.980
 53K  C3   H10  single    0.930  0.020  1.080
 53K  C1   H11  single    0.970  0.020  1.090
 53K  C1   H12  single    0.970  0.020  1.090
 53K  C1   H13  single    0.970  0.020  1.090
 53K  C9   H14  single    0.930  0.020  1.080
 53K  C12  H15  single    0.970  0.020  1.090
 53K  C12  H16  single    0.970  0.020  1.090
 53K  C19  H17  single    0.930  0.020  1.080
 53K  C18  H18  single    0.930  0.020  1.080
 53K  C16  H19  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
 53K  C12  N1   C13  128.07  3.000
 53K  C13  N1   N3   111.06  3.000
 53K  C12  N1   N3   120.66  3.000
 53K  N2   N3   N1   107.93  3.000
 53K  H1   C4   C3   120.14  3.000
 53K  H1   C4   C5   120.45  3.000
 53K  C3   C4   C5   119.41  3.000
 53K  H2   C5   C6   119.37  3.000
 53K  H2   C5   C4   120.43  3.000
 53K  C6   C5   C4   120.19  3.000
 53K  H3   C6   C7   120.77  3.000
 53K  H3   C6   C5   119.68  3.000
 53K  C7   C6   C5   119.55  3.000
 53K  C2   C7   O1   115.85  3.000
 53K  O1   C7   C6   122.67  3.000
 53K  C2   C7   C6   121.46  3.000
 53K  C9   C8   O1   120.02  3.000
 53K  C9   C8   C22  120.42  3.000
 53K  O1   C8   C22  119.50  3.000
 53K  H4   C10  C9   119.80  3.000
 53K  H4   C10  C11  120.32  3.000
 53K  C9   C10  C11  119.88  3.000
 53K  H5   C13  C14  133.09  3.000
 53K  H5   C13  N1   122.71  3.000
 53K  C14  C13  N1   104.19  3.000
 53K  C16  C15  C14  120.66  3.000
 53K  C14  C15  C20  120.55  3.000
 53K  C16  C15  C20  118.79  3.000
 53K  H6   C17  C16  119.62  3.000
 53K  H6   C17  C18  120.15  3.000
 53K  C16  C17  C18  120.24  3.000
 53K  H7   C20  C19  119.72  3.000
 53K  H7   C20  C15  119.81  3.000
 53K  C19  C20  C15  120.48  3.000
 53K  H8   C21  C11  119.97  3.000
 53K  H8   C21  C22  119.34  3.000
 53K  C11  C21  C22  120.69  3.000
 53K  O2   C22  C21  123.74  3.000
 53K  C21  C22  C8   118.95  3.000
 53K  O2   C22  C8   117.31  3.000
 53K  H9   O2   C22  110.44  3.000
 53K  C8   O1   C7   119.10  3.000
 53K  H10  C3   C2   118.71  3.000
 53K  H10  C3   C4   119.53  3.000
 53K  C2   C3   C4   121.76  3.000
 53K  C1   C2   C3   121.62  3.000
 53K  C3   C2   C7   117.63  3.000
 53K  C1   C2   C7   120.75  3.000
 53K  H13  C1   H12  107.79  3.000
 53K  H13  C1   H11  107.63  3.000
 53K  H12  C1   H11  106.99  3.000
 53K  H13  C1   C2   110.65  3.000
 53K  H12  C1   C2   111.61  3.000
 53K  H11  C1   C2   111.95  3.000
 53K  C12  C11  C21  119.72  3.000
 53K  C12  C11  C10  120.45  3.000
 53K  C21  C11  C10  119.82  3.000
 53K  H14  C9   C10  120.51  3.000
 53K  H14  C9   C8   119.26  3.000
 53K  C10  C9   C8   120.23  3.000
 53K  H16  C12  H15  107.65  3.000
 53K  H16  C12  C11  110.82  3.000
 53K  H15  C12  C11  111.67  3.000
 53K  H16  C12  N1   108.14  3.000
 53K  H15  C12  N1   106.81  3.000
 53K  C11  C12  N1   111.54  3.000
 53K  C14  N2   N3   109.45  3.000
 53K  N2   C14  C15  122.93  3.000
 53K  N2   C14  C13  107.36  3.000
 53K  C15  C14  C13  129.72  3.000
 53K  H17  C19  C18  120.03  3.000
 53K  H17  C19  C20  119.60  3.000
 53K  C18  C19  C20  120.37  3.000
 53K  H18  C18  C19  120.22  3.000
 53K  H18  C18  C17  120.27  3.000
 53K  C19  C18  C17  119.50  3.000
 53K  H19  C16  C17  119.24  3.000
 53K  H19  C16  C15  120.14  3.000
 53K  C17  C16  C15  120.62  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
 53K  CONST_01  C15  C14  C13  N1    180.00   0.0  0
 53K  CONST_02  N2   C14  C13  N1      0.00   0.0  0
 53K  CONST_03  C14  N2   N3   N1      0.00   0.0  0
 53K  CONST_04  C14  C13  N1   N3      0.00   0.0  0
 53K  CONST_05  C13  C14  N2   N3      0.00   0.0  0
 53K  CONST_06  C15  C14  N2   N3    180.00   0.0  0
 53K  CONST_07  C7   C2   C3   C4      0.00   0.0  0
 53K  CONST_08  C7   C6   C5   C4      0.00   0.0  0
 53K  CONST_09  C2   C3   C4   C5      0.00   0.0  0
 53K  CONST_10  C2   C7   C6   C5      0.00   0.0  0
 53K  CONST_11  C3   C2   C7   C6      0.00   0.0  0
 53K  CONST_12  C3   C4   C5   C6      0.00   0.0  0
 53K  CONST_13  C11  C21  C22  C8      0.00   0.0  0
 53K  CONST_14  C11  C10  C9   C8      0.00   0.0  0
 53K  CONST_15  C22  C21  C11  C10     0.00   0.0  0
 53K  CONST_16  C22  C8   C9   C10     0.00   0.0  0
 53K  CONST_17  N2   N3   N1   C13     0.00   0.0  0
 53K  CONST_18  C16  C15  C14  C13     0.00   0.0  0
 53K  CONST_19  C20  C15  C14  C13   180.00   0.0  0
 53K  CONST_20  C18  C17  C16  C15     0.00   0.0  0
 53K  CONST_21  C18  C19  C20  C15     0.00   0.0  0
 53K  CONST_22  C14  C15  C16  C17   180.00   0.0  0
 53K  CONST_23  C20  C15  C16  C17     0.00   0.0  0
 53K  CONST_24  C20  C19  C18  C17     0.00   0.0  0
 53K  CONST_25  N2   C14  C15  C20     0.00   0.0  0
 53K  CONST_26  C9   C8   C22  C21     0.00   0.0  0
 53K  CONST_27  C9   C10  C11  C21     0.00   0.0  0
 53K  CONST_28  C16  C15  C14  N2    180.00   0.0  0
 53K  CONST_29  C19  C20  C15  C14   180.00   0.0  0
 53K  CONST_30  C16  C17  C18  C19     0.00   0.0  0
 53K  CONST_31  C16  C15  C20  C19     0.00   0.0  0
 53K  CONST_32  C1   C2   C3   C4    180.00   0.0  0
 53K  CONST_33  O1   C7   C6   C5    180.00   0.0  0
 53K  CONST_34  C1   C2   C7   C6    180.00   0.0  0
 53K  CONST_35  O1   C8   C9   C10   180.00   0.0  0
 53K  CONST_36  O1   C8   C22  C21   180.00   0.0  0
 53K  CONST_37  C12  C11  C21  C22   180.00   0.0  0
 53K  CONST_38  C11  C21  C22  O2    180.00   0.0  0
 53K  CONST_39  C9   C8   C22  O2    180.00   0.0  0
 53K  CONST_40  C3   C2   C7   O1    180.00   0.0  0
 53K  CONST_41  C12  C11  C10  C9    180.00   0.0  0
 53K  CONST_42  C14  C13  N1   C12   180.00   0.0  0
 53K  CONST_43  N2   N3   N1   C12   180.00   0.0  0
 53K  CONST_44  H5   C13  N1   N3    180.00   0.0  0
 53K  CONST_45  H3   C6   C5   C4    180.00   0.0  0
 53K  CONST_46  H10  C3   C4   C5    180.00   0.0  0
 53K  CONST_47  H1   C4   C5   C6    180.00   0.0  0
 53K  CONST_48  H2   C5   C6   C7    180.00   0.0  0
 53K  CONST_49  H8   C21  C22  C8    180.00   0.0  0
 53K  CONST_50  H4   C10  C9   C8    180.00   0.0  0
 53K  CONST_51  H6   C17  C16  C15   180.00   0.0  0
 53K  CONST_52  H17  C19  C20  C15   180.00   0.0  0
 53K  CONST_53  H19  C16  C15  C20   180.00   0.0  0
 53K  CONST_54  H18  C18  C19  C20   180.00   0.0  0
 53K  CONST_55  H14  C9   C8   C22   180.00   0.0  0
 53K  CONST_56  H7   C20  C15  C14     0.00   0.0  0
 53K  Var_01    C21  C11  C12  N1     68.34  30.0  3
 53K  Var_02    C11  C12  N1   N3    -95.01  30.0  1
 53K  Var_03    C22  C8   O1   C7     71.48  30.0  2
 53K  Var_04    C2   C7   O1   C8   -159.24  30.0  2
 53K  Var_05    H11  C1   C2   C7    -61.68  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
 53K  plan-1  N1   0.020
 53K  plan-1  N3   0.020
 53K  plan-1  C13  0.020
 53K  plan-1  C15  0.020
 53K  plan-1  C12  0.020
 53K  plan-1  N2   0.020
 53K  plan-1  C14  0.020
 53K  plan-1  H5   0.020
 53K  plan-2  C8   0.020
 53K  plan-2  C10  0.020
 53K  plan-2  C21  0.020
 53K  plan-2  C22  0.020
 53K  plan-2  O2   0.020
 53K  plan-2  O1   0.020
 53K  plan-2  C11  0.020
 53K  plan-2  C9   0.020
 53K  plan-2  C12  0.020
 53K  plan-2  H4   0.020
 53K  plan-2  H8   0.020
 53K  plan-2  H14  0.020
 53K  plan-3  C4   0.020
 53K  plan-3  C5   0.020
 53K  plan-3  C6   0.020
 53K  plan-3  C7   0.020
 53K  plan-3  O1   0.020
 53K  plan-3  C3   0.020
 53K  plan-3  C2   0.020
 53K  plan-3  C1   0.020
 53K  plan-3  H2   0.020
 53K  plan-3  H3   0.020
 53K  plan-3  H10  0.020
 53K  plan-3  H1   0.020
 53K  plan-4  C15  0.020
 53K  plan-4  C17  0.020
 53K  plan-4  C20  0.020
 53K  plan-4  C14  0.020
 53K  plan-4  C19  0.020
 53K  plan-4  C18  0.020
 53K  plan-4  C16  0.020
 53K  plan-4  H6   0.020
 53K  plan-4  H7   0.020
 53K  plan-4  H17  0.020
 53K  plan-4  H18  0.020
 53K  plan-4  H19  0.020

