# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 06:49:42 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-(3-methylphenyl)-1H-1,2,3-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(c1)c2c[nH]nn2
#
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
 R20  R20  4-(3-methylphenyl)-1H-1,2,3-triazole  ligand  21  12  .  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_R20
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
 R20  C1    C  CR6   0   0.088   0.1793  -0.2867   0.0892
 R20  C2    C  CR5   0   0.173  -1.2634  -0.0608   0.1483
 R20  C3    C  CR16  0  -0.348   1.0658   0.7899   0.1305
 R20  C4    C  CR16  0  -0.350   0.6927  -1.5795  -0.0089
 R20  C5    C  CR15  0  -0.089  -2.2964  -0.9709   0.1564
 R20  C7    C  CR6   0   0.120   2.4424   0.6001   0.0724
 R20  C8    C  CR16  0  -0.221   2.0628  -1.7805  -0.0633
 R20  C11   C  CR16  0  -0.310   2.9333  -0.7008  -0.0230
 R20  C12   C  CH3   0  -0.722   3.3800   1.7728   0.0877
 R20  N6    N  N     0  -0.330  -1.8143   1.1757   0.2058
 R20  N9    N  NR15  0  -0.407  -3.3933  -0.2067   0.2176
 R20  N10   N  N     0  -0.081  -3.0962   1.0763   0.2472
 R20  H3    H  HCR6  0   0.245   0.6736   1.7966   0.2126
 R20  H4    H  HCR6  0   0.245   0.0278  -2.4334  -0.0406
 R20  H5    H  HCR5  0   0.305  -2.3389  -2.0457   0.1266
 R20  H8    H  HCR6  0   0.256   2.4537  -2.7873  -0.1360
 R20  H11   H  HCR6  0   0.249   4.0031  -0.8682  -0.0633
 R20  H121  H  HCH3  0   0.250   3.6399   2.0769  -0.9283
 R20  H122  H  HCH3  0   0.244   2.9362   2.6364   0.5814
 R20  H123  H  HCH3  0   0.244   4.3110   1.5307   0.5999
 R20  HN9   H  HNR5  0   0.440  -4.3581  -0.5042   0.2411

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
 R20  C1   C2    single    1.461  0.020  1.461
 R20  C1   C3    aromatic  1.395  0.020  1.395
 R20  C1   C4    aromatic  1.394  0.020  1.394
 R20  C2   C5    aromatic  1.377  0.020  1.377
 R20  C2   N6    aromatic  1.355  0.020  1.355
 R20  C3   C7    aromatic  1.391  0.020  1.391
 R20  C3   H3    single    0.930  0.020  1.080
 R20  C4   C8    aromatic  1.386  0.020  1.386
 R20  C4   H4    single    0.930  0.020  1.080
 R20  C5   N9    aromatic  1.338  0.020  1.338
 R20  C5   H5    single    0.930  0.020  1.080
 R20  C7   C11   aromatic  1.394  0.020  1.394
 R20  C7   C12   single    1.501  0.020  1.501
 R20  C8   C11   aromatic  1.388  0.020  1.388
 R20  C8   H8    single    0.930  0.020  1.080
 R20  C11  H11   single    0.930  0.020  1.080
 R20  C12  H121  single    0.970  0.020  1.090
 R20  C12  H122  single    0.970  0.020  1.090
 R20  C12  H123  single    0.970  0.020  1.090
 R20  N6   N10   aromatic  1.286  0.020  1.286
 R20  N9   N10   aromatic  1.317  0.020  1.317
 R20  N9   HN9   single    0.860  0.020  1.020

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
 R20  C4    C1   C3    118.92  3.000
 R20  C4    C1   C2    120.64  3.000
 R20  C3    C1   C2    120.44  3.000
 R20  N6    C2   C5    107.33  3.000
 R20  N6    C2   C1    122.97  3.000
 R20  C5    C2   C1    129.70  3.000
 R20  H3    C3   C7    119.22  3.000
 R20  H3    C3   C1    119.29  3.000
 R20  C7    C3   C1    121.49  3.000
 R20  H4    C4   C8    119.44  3.000
 R20  H4    C4   C1    120.47  3.000
 R20  C8    C4   C1    120.08  3.000
 R20  H5    C5   N9    122.64  3.000
 R20  H5    C5   C2    133.60  3.000
 R20  N9    C5   C2    103.76  3.000
 R20  C12   C7   C11   120.65  3.000
 R20  C12   C7   C3    120.73  3.000
 R20  C11   C7   C3    118.61  3.000
 R20  H8    C8   C11   119.94  3.000
 R20  H8    C8   C4    119.65  3.000
 R20  C11   C8   C4    120.41  3.000
 R20  H11   C11  C8    119.87  3.000
 R20  H11   C11  C7    119.64  3.000
 R20  C8    C11  C7    120.49  3.000
 R20  H123  C12  H122  108.13  3.000
 R20  H123  C12  H121  107.21  3.000
 R20  H122  C12  H121  107.34  3.000
 R20  H123  C12  C7    111.39  3.000
 R20  H122  C12  C7    111.68  3.000
 R20  H121  C12  C7    110.90  3.000
 R20  N10   N6   C2    109.63  3.000
 R20  HN9   N9   N10   120.13  3.000
 R20  HN9   N9   C5    128.02  3.000
 R20  N10   N9   C5    111.86  3.000
 R20  N9    N10  N6    107.42  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
 R20  CONST_01  N9    C5   C2   C1  180.00   0.0  0
 R20  CONST_02  N10   N6   C2   C1  180.00   0.0  0
 R20  CONST_03  C11   C7   C3   C1    0.00   0.0  0
 R20  CONST_04  C11   C8   C4   C1    0.00   0.0  0
 R20  CONST_05  C7    C3   C1   C2  180.00   0.0  0
 R20  CONST_06  C8    C4   C1   C2  180.00   0.0  0
 R20  CONST_07  N10   N9   C5   C2    0.00   0.0  0
 R20  CONST_08  N9    N10  N6   C2    0.00   0.0  0
 R20  CONST_09  C5    C2   C1   C3  180.00   0.0  0
 R20  CONST_10  N6    C2   C1   C3    0.00   0.0  0
 R20  CONST_11  C8    C4   C1   C3    0.00   0.0  0
 R20  CONST_12  C8    C11  C7   C3    0.00   0.0  0
 R20  CONST_13  C5    C2   C1   C4    0.00   0.0  0
 R20  CONST_14  N6    C2   C1   C4  180.00   0.0  0
 R20  CONST_15  C7    C3   C1   C4    0.00   0.0  0
 R20  CONST_16  C7    C11  C8   C4    0.00   0.0  0
 R20  CONST_17  N10   N6   C2   C5    0.00   0.0  0
 R20  CONST_18  N6    N10  N9   C5    0.00   0.0  0
 R20  CONST_19  N9    C5   C2   N6    0.00   0.0  0
 R20  CONST_20  C12   C7   C3   C1  180.00   0.0  0
 R20  CONST_21  C12   C7   C11  C8  180.00   0.0  0
 R20  CONST_22  H5    C5   C2   C1    0.00   0.0  0
 R20  CONST_23  H8    C8   C4   C1  180.00   0.0  0
 R20  CONST_24  H3    C3   C1   C2    0.00   0.0  0
 R20  CONST_25  H4    C4   C1   C2    0.00   0.0  0
 R20  CONST_26  HN9   N9   C5   C2  180.00   0.0  0
 R20  CONST_27  H11   C11  C7   C3  180.00   0.0  0
 R20  Var_01    H121  C12  C7   C3  -93.87  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
 R20  plan-1  C1   0.020
 R20  plan-1  C2   0.020
 R20  plan-1  C5   0.020
 R20  plan-1  N6   0.020
 R20  plan-1  N9   0.020
 R20  plan-1  N10  0.020
 R20  plan-1  H5   0.020
 R20  plan-1  HN9  0.020
 R20  plan-2  C1   0.020
 R20  plan-2  C2   0.020
 R20  plan-2  C3   0.020
 R20  plan-2  C4   0.020
 R20  plan-2  C7   0.020
 R20  plan-2  C8   0.020
 R20  plan-2  C11  0.020
 R20  plan-2  C12  0.020
 R20  plan-2  H3   0.020
 R20  plan-2  H4   0.020
 R20  plan-2  H8   0.020
 R20  plan-2  H11  0.020

