# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 10:14:43 2022
#   Inital geometry file: a 92 line input string
#   Ligand name: 3-methyl-5-(2-phenylmethoxyphenyl)-4~{H}-1,2,4-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]c(nn1)c2ccccc2OCc3ccccc3
#
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
 ULB  ULB  3-methyl-5-(2-phenylmethoxyphenyl)-4~{H}-1,2,4-triazole  ligand  35  20  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ULB
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
 ULB  C20  C  CR6   0   0.395  42.0007  18.2165   8.7306
 ULB  C22  C  CH2   0  -0.260  39.9860  19.4142   9.2455
 ULB  C26  C  CR16  0  -0.296  39.8647  19.5629  11.7514
 ULB  C28  C  CR16  0  -0.238  39.5793  19.0164  12.9965
 ULB  C05  C  CR5   0   0.387  40.2837  15.4594   5.8249
 ULB  N06  N  NR15  0  -0.659  40.5205  16.4324   6.7331
 ULB  C07  C  CR5   0   0.459  41.8228  16.3058   7.0911
 ULB  N08  N  N     0  -0.340  42.3413  15.3029   6.4275
 ULB  N09  N  N     0  -0.327  41.3793  14.7754   5.6370
 ULB  C11  C  CR6   0  -0.100  42.5583  17.1151   8.0620
 ULB  C12  C  CR16  0  -0.283  43.8821  16.7676   8.3390
 ULB  C14  C  CR16  0  -0.260  44.6374  17.4729   9.2572
 ULB  C16  C  CR16  0  -0.243  44.0679  18.5505   9.9206
 ULB  C18  C  CR16  0  -0.351  42.7583  18.9217   9.6624
 ULB  O21  O  O2    0  -0.506  40.7341  18.5484   8.4031
 ULB  C25  C  CR6   0   0.045  39.7075  18.8082  10.5949
 ULB  C30  C  CR16  0  -0.262  39.1413  17.7035  13.0938
 ULB  C32  C  CR16  0  -0.240  38.9859  16.9418  11.9415
 ULB  C34  C  CR16  0  -0.275  39.2647  17.4910  10.6990
 ULB  H1   H  HCH2  0   0.256  40.4739  20.3885   9.3454
 ULB  H2   H  HCH2  0   0.278  39.0548  19.5798   8.7028
 ULB  H3   H  HCR6  0   0.256  40.2191  20.5848  11.6802
 ULB  H4   H  HCR6  0   0.256  39.7083  19.6147  13.8893
 ULB  H5   H  HCH3  0   0.263  39.0449  14.3877   4.4898
 ULB  H6   H  HCH3  0   0.263  38.1939  15.0342   5.8963
 ULB  H7   H  HCH3  0   0.263  38.6710  16.1109   4.5879
 ULB  H8   H  HNR5  0   0.435  39.8643  17.1170   7.0750
 ULB  H9   H  HCR6  0   0.259  44.3150  15.9216   7.8227
 ULB  H10  H  HCR6  0   0.257  45.6598  17.1818   9.4558
 ULB  H11  H  HCR6  0   0.264  44.6422  19.1117  10.6459
 ULB  H12  H  HCR6  0   0.285  42.3437  19.7691  10.1896
 ULB  H13  H  HCR6  0   0.256  38.9236  17.2729  14.0626
 ULB  H14  H  HCR6  0   0.256  38.6449  15.9169  12.0111
 ULB  H15  H  HCR6  0   0.255  39.1367  16.8880   9.8078
 ULB  C01  C  CH3   0  -0.746  38.9763  15.2372   5.1645

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
 ULB  C01  C05  single    1.482  0.020  1.482
 ULB  N09  C05  aromatic  1.305  0.020  1.305
 ULB  N09  N08  aromatic  1.352  0.020  1.352
 ULB  C05  N06  aromatic  1.352  0.020  1.352
 ULB  N08  C07  aromatic  1.310  0.020  1.310
 ULB  N06  C07  aromatic  1.357  0.020  1.357
 ULB  C07  C11  single    1.462  0.020  1.462
 ULB  C11  C12  aromatic  1.396  0.020  1.396
 ULB  C11  C20  aromatic  1.404  0.020  1.404
 ULB  C12  C14  aromatic  1.382  0.020  1.382
 ULB  O21  C20  single    1.350  0.020  1.350
 ULB  O21  C22  single    1.421  0.020  1.421
 ULB  C20  C18  aromatic  1.393  0.020  1.393
 ULB  C14  C16  aromatic  1.388  0.020  1.388
 ULB  C22  C25  single    1.505  0.020  1.505
 ULB  C18  C16  aromatic  1.386  0.020  1.386
 ULB  C25  C34  aromatic  1.394  0.020  1.394
 ULB  C25  C26  aromatic  1.390  0.020  1.390
 ULB  C34  C32  aromatic  1.387  0.020  1.387
 ULB  C26  C28  aromatic  1.389  0.020  1.389
 ULB  C32  C30  aromatic  1.390  0.020  1.390
 ULB  C28  C30  aromatic  1.387  0.020  1.387
 ULB  C22  H1   single    0.970  0.020  1.090
 ULB  C22  H2   single    0.970  0.020  1.090
 ULB  C26  H3   single    0.930  0.020  1.080
 ULB  C28  H4   single    0.930  0.020  1.080
 ULB  C01  H5   single    0.970  0.020  1.090
 ULB  C01  H6   single    0.970  0.020  1.090
 ULB  C01  H7   single    0.970  0.020  1.090
 ULB  N06  H8   single    0.860  0.020  1.020
 ULB  C12  H9   single    0.930  0.020  1.080
 ULB  C14  H10  single    0.930  0.020  1.080
 ULB  C16  H11  single    0.930  0.020  1.080
 ULB  C18  H12  single    0.930  0.020  1.080
 ULB  C30  H13  single    0.930  0.020  1.080
 ULB  C32  H14  single    0.930  0.020  1.080
 ULB  C34  H15  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
 ULB  O21  C20  C18  123.26  3.000
 ULB  C18  C20  C11  119.99  3.000
 ULB  O21  C20  C11  116.75  3.000
 ULB  H2   C22  H1   106.91  3.000
 ULB  H2   C22  C25  110.45  3.000
 ULB  H1   C22  C25  111.05  3.000
 ULB  H2   C22  O21  104.30  3.000
 ULB  H1   C22  O21  111.22  3.000
 ULB  C25  C22  O21  112.56  3.000
 ULB  H3   C26  C25  119.62  3.000
 ULB  H3   C26  C28  119.79  3.000
 ULB  C25  C26  C28  120.59  3.000
 ULB  H4   C28  C30  120.18  3.000
 ULB  H4   C28  C26  119.82  3.000
 ULB  C30  C28  C26  119.99  3.000
 ULB  N09  C05  N06  109.08  3.000
 ULB  N06  C05  C01  124.19  3.000
 ULB  N09  C05  C01  126.72  3.000
 ULB  H8   N06  C07  126.78  3.000
 ULB  H8   N06  C05  127.06  3.000
 ULB  C07  N06  C05  106.16  3.000
 ULB  C11  C07  N08  124.13  3.000
 ULB  C11  C07  N06  127.33  3.000
 ULB  N08  C07  N06  108.53  3.000
 ULB  N09  N08  C07  108.26  3.000
 ULB  N08  N09  C05  107.97  3.000
 ULB  C12  C11  C07  118.09  3.000
 ULB  C12  C11  C20  118.51  3.000
 ULB  C07  C11  C20  123.41  3.000
 ULB  H9   C12  C14  119.84  3.000
 ULB  H9   C12  C11  118.64  3.000
 ULB  C14  C12  C11  121.52  3.000
 ULB  H10  C14  C16  120.62  3.000
 ULB  H10  C14  C12  120.08  3.000
 ULB  C16  C14  C12  119.31  3.000
 ULB  H11  C16  C18  119.19  3.000
 ULB  H11  C16  C14  120.36  3.000
 ULB  C18  C16  C14  120.46  3.000
 ULB  H12  C18  C16  118.80  3.000
 ULB  H12  C18  C20  120.98  3.000
 ULB  C16  C18  C20  120.22  3.000
 ULB  C22  O21  C20  120.00  3.000
 ULB  C34  C25  C26  119.14  3.000
 ULB  C26  C25  C22  120.43  3.000
 ULB  C34  C25  C22  120.42  3.000
 ULB  H13  C30  C32  120.11  3.000
 ULB  H13  C30  C28  120.18  3.000
 ULB  C32  C30  C28  119.71  3.000
 ULB  H14  C32  C34  119.73  3.000
 ULB  H14  C32  C30  120.05  3.000
 ULB  C34  C32  C30  120.22  3.000
 ULB  H15  C34  C32  119.52  3.000
 ULB  H15  C34  C25  120.14  3.000
 ULB  C32  C34  C25  120.34  3.000
 ULB  H7   C01  H6   107.65  3.000
 ULB  H7   C01  H5   108.40  3.000
 ULB  H6   C01  H5   108.44  3.000
 ULB  H7   C01  C05  111.26  3.000
 ULB  H6   C01  C05  111.22  3.000
 ULB  H5   C01  C05  109.77  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
 ULB  CONST_01  N08  C07  C11  C20   180.00   0.0  0
 ULB  CONST_02  N06  C07  C11  C20     0.00   0.0  0
 ULB  CONST_03  C14  C12  C11  C20     0.00   0.0  0
 ULB  CONST_04  C14  C16  C18  C20     0.00   0.0  0
 ULB  CONST_05  C32  C34  C25  C26     0.00   0.0  0
 ULB  CONST_06  C32  C30  C28  C26     0.00   0.0  0
 ULB  CONST_07  C34  C25  C26  C28     0.00   0.0  0
 ULB  CONST_08  C34  C32  C30  C28     0.00   0.0  0
 ULB  CONST_09  C07  N08  N09  C05     0.00   0.0  0
 ULB  CONST_10  N08  C07  N06  C05     0.00   0.0  0
 ULB  CONST_11  C11  C07  N06  C05   180.00   0.0  0
 ULB  CONST_12  N08  N09  C05  N06     0.00   0.0  0
 ULB  CONST_13  N09  N08  C07  N06     0.00   0.0  0
 ULB  CONST_14  C12  C11  C07  N06   180.00   0.0  0
 ULB  CONST_15  N09  C05  N06  C07     0.00   0.0  0
 ULB  CONST_16  C14  C12  C11  C07   180.00   0.0  0
 ULB  CONST_17  C18  C20  C11  C07   180.00   0.0  0
 ULB  CONST_18  C12  C11  C07  N08     0.00   0.0  0
 ULB  CONST_19  C11  C07  N08  N09   180.00   0.0  0
 ULB  CONST_20  C16  C14  C12  C11     0.00   0.0  0
 ULB  CONST_21  C16  C18  C20  C11     0.00   0.0  0
 ULB  CONST_22  C18  C20  C11  C12     0.00   0.0  0
 ULB  CONST_23  C18  C16  C14  C12     0.00   0.0  0
 ULB  CONST_24  C30  C32  C34  C25     0.00   0.0  0
 ULB  CONST_25  C30  C28  C26  C25     0.00   0.0  0
 ULB  CONST_26  C32  C34  C25  C22   180.00   0.0  0
 ULB  CONST_27  C28  C26  C25  C22   180.00   0.0  0
 ULB  CONST_28  N08  N09  C05  C01   180.00   0.0  0
 ULB  CONST_29  C07  N06  C05  C01   180.00   0.0  0
 ULB  CONST_30  O21  C20  C11  C07     0.00   0.0  0
 ULB  CONST_31  O21  C20  C11  C12   180.00   0.0  0
 ULB  CONST_32  O21  C20  C18  C16   180.00   0.0  0
 ULB  CONST_33  H9   C12  C11  C20   180.00   0.0  0
 ULB  CONST_34  H11  C16  C18  C20   180.00   0.0  0
 ULB  CONST_35  H15  C34  C25  C26   180.00   0.0  0
 ULB  CONST_36  H13  C30  C28  C26   180.00   0.0  0
 ULB  CONST_37  H14  C32  C30  C28   180.00   0.0  0
 ULB  CONST_38  H8   N06  C07  N08   180.00   0.0  0
 ULB  CONST_39  H10  C14  C12  C11   180.00   0.0  0
 ULB  CONST_40  H12  C18  C20  C11   180.00   0.0  0
 ULB  CONST_41  H4   C28  C26  C25   180.00   0.0  0
 ULB  CONST_42  H3   C26  C28  C30   180.00   0.0  0
 ULB  Var_01    C25  C22  O21  C20   -65.25  30.0  3
 ULB  Var_02    C11  C20  O21  C22   164.28  30.0  2
 ULB  Var_03    O21  C22  C25  C26   135.75  30.0  2
 ULB  Var_04    H5   C01  C05  N06  -179.23  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
 ULB  plan-1  C05  0.020
 ULB  plan-1  N06  0.020
 ULB  plan-1  C07  0.020
 ULB  plan-1  N08  0.020
 ULB  plan-1  N09  0.020
 ULB  plan-1  C11  0.020
 ULB  plan-1  H8   0.020
 ULB  plan-1  C01  0.020
 ULB  plan-2  C20  0.020
 ULB  plan-2  C07  0.020
 ULB  plan-2  C11  0.020
 ULB  plan-2  C12  0.020
 ULB  plan-2  C14  0.020
 ULB  plan-2  C16  0.020
 ULB  plan-2  C18  0.020
 ULB  plan-2  O21  0.020
 ULB  plan-2  H9   0.020
 ULB  plan-2  H10  0.020
 ULB  plan-2  H11  0.020
 ULB  plan-2  H12  0.020
 ULB  plan-3  C22  0.020
 ULB  plan-3  C26  0.020
 ULB  plan-3  C28  0.020
 ULB  plan-3  C25  0.020
 ULB  plan-3  C30  0.020
 ULB  plan-3  C32  0.020
 ULB  plan-3  C34  0.020
 ULB  plan-3  H3   0.020
 ULB  plan-3  H4   0.020
 ULB  plan-3  H13  0.020
 ULB  plan-3  H14  0.020
 ULB  plan-3  H15  0.020

