# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 17:22:11 2021
#   Inital geometry file: a 54 line input string
#   Ligand name: (1-methylbenzotriazol-5-yl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nnc2cc(CO)ccc12
#
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
 RYD  RYD  (1-methylbenzotriazol-5-yl)methanol  ligand  21  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RYD
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
 RYD  N1  N  N     0  -0.332  33.1334  34.6673   0.7235
 RYD  C4  C  CR6   0   0.059  33.4634  38.0829  -0.6641
 RYD  C5  C  CH2   0  -0.222  32.7752  39.1552  -1.4630
 RYD  C6  C  CR16  0  -0.316  32.8173  36.8886  -0.4166
 RYD  C7  C  CR56  0   0.144  33.5027  35.9178   0.3174
 RYD  O   O  OH1   0  -0.667  32.6235  38.6992  -2.7912
 RYD  C3  C  CR16  0  -0.303  34.7805  38.2926  -0.1938
 RYD  C2  C  CR16  0  -0.283  35.4734  37.3499   0.5328
 RYD  C1  C  CR56  0   0.380  34.7996  36.1533   0.7780
 RYD  N2  N  N     0  -0.063  34.1046  34.1582   1.3802
 RYD  N   N  NR5   0  -0.375  35.1181  35.0142   1.4349
 RYD  C   C  CH3   0  -0.532  36.3435  34.6902   2.1236
 RYD  H1  H  HCH2  0   0.213  33.3661  40.0781  -1.4175
 RYD  H2  H  HCH2  0   0.214  31.8032  39.3800  -1.0077
 RYD  H3  H  HCR6  0   0.267  31.8089  36.7081  -0.7675
 RYD  H4  H  HOH1  0   0.456  32.1016  39.3522  -3.2679
 RYD  H5  H  HCR6  0   0.263  35.2597  39.2384  -0.4144
 RYD  H6  H  HCR6  0   0.283  36.4789  37.5350   0.8858
 RYD  H7  H  HCH3  0   0.279  36.2431  33.6990   2.5544
 RYD  H8  H  HCH3  0   0.267  37.1816  34.6972   1.4294
 RYD  H9  H  HCH3  0   0.267  36.5291  35.4088   2.9194

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
 RYD  O   C5  single    1.413  0.020  1.413
 RYD  C5  C4  single    1.504  0.020  1.504
 RYD  C4  C6  aromatic  1.380  0.020  1.380
 RYD  C4  C3  aromatic  1.414  0.020  1.414
 RYD  C6  C7  aromatic  1.397  0.020  1.397
 RYD  C3  C2  aromatic  1.377  0.020  1.377
 RYD  C7  N1  aromatic  1.366  0.020  1.366
 RYD  C7  C1  aromatic  1.396  0.020  1.396
 RYD  C2  C1  aromatic  1.395  0.020  1.395
 RYD  N1  N2  aromatic  1.278  0.020  1.278
 RYD  C1  N   aromatic  1.353  0.020  1.353
 RYD  N2  N   aromatic  1.328  0.020  1.328
 RYD  N   C   single    1.443  0.020  1.443
 RYD  C5  H1  single    0.970  0.020  1.090
 RYD  C5  H2  single    0.970  0.020  1.090
 RYD  C6  H3  single    0.930  0.020  1.080
 RYD  O   H4  single    0.850  0.020  0.980
 RYD  C3  H5  single    0.930  0.020  1.080
 RYD  C2  H6  single    0.930  0.020  1.080
 RYD  C   H7  single    0.970  0.020  1.090
 RYD  C   H8  single    0.970  0.020  1.090
 RYD  C   H9  single    0.970  0.020  1.090

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
 RYD  N2  N1  C7  108.18  3.000
 RYD  C3  C4  C6  120.30  3.000
 RYD  C3  C4  C5  119.81  3.000
 RYD  C6  C4  C5  119.87  3.000
 RYD  H2  C5  H1  106.73  3.000
 RYD  H2  C5  O   111.19  3.000
 RYD  H1  C5  O   111.62  3.000
 RYD  H2  C5  C4  109.34  3.000
 RYD  H1  C5  C4  109.36  3.000
 RYD  O   C5  C4  108.57  3.000
 RYD  H3  C6  C7  120.75  3.000
 RYD  H3  C6  C4  121.47  3.000
 RYD  C7  C6  C4  117.78  3.000
 RYD  C1  C7  C6  120.79  3.000
 RYD  C1  C7  N1  107.91  3.000
 RYD  C6  C7  N1  131.30  3.000
 RYD  H4  O   C5  107.76  3.000
 RYD  H5  C3  C2  118.86  3.000
 RYD  H5  C3  C4  118.28  3.000
 RYD  C2  C3  C4  122.86  3.000
 RYD  H6  C2  C1  122.58  3.000
 RYD  H6  C2  C3  121.52  3.000
 RYD  C1  C2  C3  115.90  3.000
 RYD  N   C1  C2  133.94  3.000
 RYD  N   C1  C7  103.70  3.000
 RYD  C2  C1  C7  122.37  3.000
 RYD  N   N2  N1  110.15  3.000
 RYD  C   N   N2  121.55  3.000
 RYD  C   N   C1  128.38  3.000
 RYD  N2  N   C1  110.07  3.000
 RYD  H9  C   H8  109.32  3.000
 RYD  H9  C   H7  109.19  3.000
 RYD  H8  C   H7  109.28  3.000
 RYD  H9  C   N   110.23  3.000
 RYD  H8  C   N   110.38  3.000
 RYD  H7  C   N   108.42  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
 RYD  CONST_01  C4  C6  C7  N1  180.00   0.0  0
 RYD  CONST_02  C2  C1  C7  N1  180.00   0.0  0
 RYD  CONST_03  N   C1  C7  N1    0.00   0.0  0
 RYD  CONST_04  C1  N   N2  N1    0.00   0.0  0
 RYD  CONST_05  C1  C7  C6  C4    0.00   0.0  0
 RYD  CONST_06  C1  C2  C3  C4    0.00   0.0  0
 RYD  CONST_07  C2  C3  C4  C6    0.00   0.0  0
 RYD  CONST_08  N2  N1  C7  C6  180.00   0.0  0
 RYD  CONST_09  C2  C1  C7  C6    0.00   0.0  0
 RYD  CONST_10  N   C1  C7  C6  180.00   0.0  0
 RYD  CONST_11  C3  C4  C6  C7    0.00   0.0  0
 RYD  CONST_12  N   N2  N1  C7    0.00   0.0  0
 RYD  CONST_13  C3  C2  C1  C7    0.00   0.0  0
 RYD  CONST_14  N2  N   C1  C7    0.00   0.0  0
 RYD  CONST_15  N   C1  C2  C3  180.00   0.0  0
 RYD  CONST_16  N2  N   C1  C2  180.00   0.0  0
 RYD  CONST_17  N2  N1  C7  C1    0.00   0.0  0
 RYD  CONST_18  C   N   N2  N1  180.00   0.0  0
 RYD  CONST_19  C7  C6  C4  C5  180.00   0.0  0
 RYD  CONST_20  C2  C3  C4  C5  180.00   0.0  0
 RYD  CONST_21  C   N   C1  C7  180.00   0.0  0
 RYD  CONST_22  C   N   C1  C2    0.00   0.0  0
 RYD  CONST_23  H3  C6  C7  N1    0.00   0.0  0
 RYD  CONST_24  H6  C2  C3  C4  180.00   0.0  0
 RYD  CONST_25  H5  C3  C4  C6  180.00   0.0  0
 RYD  Var_01    O   C5  C4  C6  -67.12  30.0  2
 RYD  Var_02    H7  C   N   C1  178.78  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
 RYD  plan-1  N1  0.020
 RYD  plan-1  C4  0.020
 RYD  plan-1  C5  0.020
 RYD  plan-1  C6  0.020
 RYD  plan-1  C7  0.020
 RYD  plan-1  C3  0.020
 RYD  plan-1  C2  0.020
 RYD  plan-1  C1  0.020
 RYD  plan-1  N2  0.020
 RYD  plan-1  N   0.020
 RYD  plan-1  C   0.020
 RYD  plan-1  H3  0.020
 RYD  plan-1  H5  0.020
 RYD  plan-1  H6  0.020

