# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 11:17:09 2021
#   Inital geometry file: a 64 line input string
#   Ligand name: 2-pyrazol-1-ylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1n2cccn2
#
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
 LT8  LT8  '2-pyrazol-1-ylbenzoic acid'  ligand  22  14  .  2022-03-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LT8
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
 LT8  C13  C  CR15  0  -0.048   -6.8715  200.3963   7.8478
 LT8  C04  C  CR6   0  -0.076   -9.0503  203.2890  10.4863
 LT8  C05  C  CR16  0  -0.264   -9.9410  204.3334  10.7339
 LT8  C06  C  CR16  0  -0.238  -10.7705  204.8110   9.7331
 LT8  C07  C  CR16  0  -0.251  -10.7306  204.2365   8.4709
 LT8  C08  C  CR16  0  -0.267   -9.8789  203.1734   8.2188
 LT8  C09  C  CR6   0   0.349   -9.0430  202.6987   9.2196
 LT8  C11  C  CR15  0   0.034   -8.1779  200.4115   9.6097
 LT8  C12  C  CR15  0  -0.504   -7.2956  199.6092   8.9346
 LT8  N10  N  NR5   0  -0.386   -8.2340  201.5797   8.9335
 LT8  N14  N  N     0  -0.283   -7.4476  201.5808   7.8541
 LT8  O01  O  OH1   0  -0.584   -8.5424  203.0337  12.7517
 LT8  O03  O  O     0  -0.420   -6.9133  202.6009  11.2887
 LT8  H1   H  HCR5  0   0.266   -6.1719  200.1389   7.0672
 LT8  H2   H  HCR6  0   0.280   -9.9636  204.8043  11.7068
 LT8  H3   H  HCR6  0   0.274  -11.4422  205.6334   9.9375
 LT8  H4   H  HCR6  0   0.276  -11.3763  204.6022   7.6842
 LT8  H5   H  HCR6  0   0.281   -9.8695  202.6974   7.2478
 LT8  H6   H  HCR5  0   0.299   -8.7766  200.2290  10.4873
 LT8  H7   H  HCR5  0   0.268   -7.0064  198.6019   9.1811
 LT8  H8   H  HOH1  0   0.491   -7.8486  202.8593  13.4061
 LT8  C02  C  C     0   0.501   -8.0492  202.9237  11.5273

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
 LT8  N14  C13  aromatic  1.317  0.020  1.317
 LT8  N14  N10  aromatic  1.336  0.020  1.336
 LT8  C13  C12  aromatic  1.407  0.020  1.407
 LT8  C08  C07  aromatic  1.385  0.020  1.385
 LT8  C08  C09  aromatic  1.388  0.020  1.388
 LT8  C07  C06  aromatic  1.387  0.020  1.387
 LT8  N10  C09  single    1.410  0.020  1.410
 LT8  N10  C11  aromatic  1.351  0.020  1.351
 LT8  C12  C11  aromatic  1.370  0.020  1.370
 LT8  C09  C04  aromatic  1.398  0.020  1.398
 LT8  C06  C05  aromatic  1.385  0.020  1.385
 LT8  C04  C05  aromatic  1.395  0.020  1.395
 LT8  C04  C02  single    1.490  0.020  1.490
 LT8  O03  C02  double    1.205  0.020  1.205
 LT8  C02  O01  single    1.325  0.020  1.325
 LT8  C13  H1   single    0.930  0.020  1.080
 LT8  C05  H2   single    0.930  0.020  1.080
 LT8  C06  H3   single    0.930  0.020  1.080
 LT8  C07  H4   single    0.930  0.020  1.080
 LT8  C08  H5   single    0.930  0.020  1.080
 LT8  C11  H6   single    0.930  0.020  1.080
 LT8  C12  H7   single    0.930  0.020  1.080
 LT8  O01  H8   single    0.850  0.020  0.980

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
 LT8  H1   C13  N14  120.09  3.000
 LT8  H1   C13  C12  128.34  3.000
 LT8  N14  C13  C12  111.56  3.000
 LT8  C09  C04  C05  118.72  3.000
 LT8  C05  C04  C02  119.26  3.000
 LT8  C09  C04  C02  121.75  3.000
 LT8  H2   C05  C06  119.18  3.000
 LT8  H2   C05  C04  119.95  3.000
 LT8  C06  C05  C04  120.83  3.000
 LT8  H3   C06  C07  120.32  3.000
 LT8  H3   C06  C05  119.85  3.000
 LT8  C07  C06  C05  119.83  3.000
 LT8  H4   C07  C08  119.61  3.000
 LT8  H4   C07  C06  120.30  3.000
 LT8  C08  C07  C06  120.07  3.000
 LT8  H5   C08  C09  119.45  3.000
 LT8  H5   C08  C07  120.44  3.000
 LT8  C09  C08  C07  120.10  3.000
 LT8  N10  C09  C08  118.08  3.000
 LT8  N10  C09  C04  121.47  3.000
 LT8  C08  C09  C04  120.40  3.000
 LT8  H6   C11  N10  122.06  3.000
 LT8  H6   C11  C12  131.27  3.000
 LT8  N10  C11  C12  106.64  3.000
 LT8  H7   C12  C11  127.43  3.000
 LT8  H7   C12  C13  128.26  3.000
 LT8  C11  C12  C13  104.30  3.000
 LT8  N14  N10  C11  112.38  3.000
 LT8  C11  N10  C09  127.48  3.000
 LT8  N14  N10  C09  120.08  3.000
 LT8  N10  N14  C13  105.11  3.000
 LT8  H8   O01  C02  110.04  3.000
 LT8  O03  C02  O01  123.80  3.000
 LT8  O01  C02  C04  112.05  3.000
 LT8  O03  C02  C04  124.12  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
 LT8  CONST_01  C09  N10  N14  C13   180.00   0.0  0
 LT8  CONST_02  C11  N10  N14  C13     0.00   0.0  0
 LT8  CONST_03  N10  C11  C12  C13     0.00   0.0  0
 LT8  CONST_04  C07  C08  C09  C04     0.00   0.0  0
 LT8  CONST_07  C07  C06  C05  C04     0.00   0.0  0
 LT8  CONST_08  C08  C07  C06  C05     0.00   0.0  0
 LT8  CONST_09  C08  C09  C04  C05     0.00   0.0  0
 LT8  CONST_10  N10  C09  C04  C05   180.00   0.0  0
 LT8  CONST_11  C09  C08  C07  C06     0.00   0.0  0
 LT8  CONST_12  C09  C04  C05  C06     0.00   0.0  0
 LT8  CONST_13  N10  C09  C08  C07   180.00   0.0  0
 LT8  CONST_16  C12  C11  N10  C09   180.00   0.0  0
 LT8  CONST_17  N14  C13  C12  C11     0.00   0.0  0
 LT8  CONST_18  N10  N14  C13  C12     0.00   0.0  0
 LT8  CONST_19  N14  N10  C11  C12     0.00   0.0  0
 LT8  CONST_20  C08  C09  C04  C02   180.00   0.0  0
 LT8  CONST_21  N10  C09  C04  C02     0.00   0.0  0
 LT8  CONST_22  C06  C05  C04  C02   180.00   0.0  0
 LT8  CONST_23  H6   C11  C12  C13   180.00   0.0  0
 LT8  CONST_24  H5   C08  C09  C04   180.00   0.0  0
 LT8  CONST_25  H3   C06  C05  C04   180.00   0.0  0
 LT8  CONST_26  H4   C07  C06  C05   180.00   0.0  0
 LT8  CONST_27  H2   C05  C06  C07   180.00   0.0  0
 LT8  CONST_28  H1   C13  C12  C11   180.00   0.0  0
 LT8  CONST_29  H7   C12  C11  N10   180.00   0.0  0
 LT8  CONST_30  H8   O01  C02  C04   180.00   0.0  0
 LT8  Var_01    O03  C02  C04  C05  -141.31  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
 LT8  plan-1  C13  0.020
 LT8  plan-1  C09  0.020
 LT8  plan-1  C11  0.020
 LT8  plan-1  C12  0.020
 LT8  plan-1  N10  0.020
 LT8  plan-1  N14  0.020
 LT8  plan-1  H1   0.020
 LT8  plan-1  H6   0.020
 LT8  plan-1  H7   0.020
 LT8  plan-2  C04  0.020
 LT8  plan-2  C05  0.020
 LT8  plan-2  C06  0.020
 LT8  plan-2  C07  0.020
 LT8  plan-2  C08  0.020
 LT8  plan-2  C09  0.020
 LT8  plan-2  N10  0.020
 LT8  plan-2  H2   0.020
 LT8  plan-2  H3   0.020
 LT8  plan-2  H4   0.020
 LT8  plan-2  H5   0.020
 LT8  plan-2  C02  0.020
 LT8  plan-3  C04  0.020
 LT8  plan-3  O01  0.020
 LT8  plan-3  O03  0.020
 LT8  plan-3  H8   0.020
 LT8  plan-3  C02  0.020

