# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 11:59:28 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (2E)-2-(hydroxyimino)-3-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O/N=C(Cc1ccccc1)/C(O)=O
#
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
 3CR  3CR  '(2E)-2-(hydroxyimino)-3-phenylpropanoic acid'  ligand  21  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3CR
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
 3CR  O01  O  OC    -1  -0.592   2.9508   1.6817   0.4163
 3CR  C02  C  C      0   0.402   2.0820   1.3456  -0.4032
 3CR  O03  O  O      0  -0.587   1.6010   2.0355  -1.3227
 3CR  C04  C  C      0   0.033   1.5201  -0.0770  -0.2876
 3CR  N05  N  N      0  -0.119   2.0228  -0.8023   0.6278
 3CR  O06  O  OH1    0  -0.552   1.4778  -2.0530   0.6991
 3CR  C07  C  CH2    0  -0.585   0.4208  -0.5232  -1.2133
 3CR  C08  C  C      0   0.124  -0.9332  -0.3962  -0.5571
 3CR  C09  C  C1     0  -0.312  -1.6435  -1.5191  -0.1418
 3CR  C10  C  C1     0  -0.243  -2.8858  -1.3911   0.4676
 3CR  C11  C  C1     0  -0.273  -3.4340  -0.1334   0.6791
 3CR  C12  C  C1     0  -0.241  -2.7323   0.9942   0.2702
 3CR  C13  C  C1     0  -0.293  -1.4932   0.8628  -0.3408
 3CR  H2   H  HOH1   0   0.473   1.9608  -2.4770   1.4160
 3CR  H3   H  HCH2   0   0.264   0.4509   0.1023  -2.1037
 3CR  H4   H  HCH2   0   0.260   0.5791  -1.5559  -1.5282
 3CR  H5   H  H      0   0.242  -1.2243  -2.5044  -0.3018
 3CR  H6   H  H      0   0.250  -3.4246  -2.2777   0.7778
 3CR  H7   H  H      0   0.251  -4.4003  -0.0312   1.1563
 3CR  H8   H  H      0   0.250  -3.1519   1.9800   0.4262
 3CR  H9   H  H      0   0.249  -0.9518   1.7449  -0.6593

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
 3CR  O03  C02  deloc     1.246  0.020  1.246
 3CR  O01  C02  deloc     1.241  0.020  1.241
 3CR  C02  C04  single    1.534  0.020  1.534
 3CR  C04  C07  single    1.505  0.020  1.505
 3CR  C04  N05  double    1.272  0.020  1.272
 3CR  C07  C08  single    1.510  0.020  1.510
 3CR  N05  O06  single    1.366  0.020  1.366
 3CR  C09  C08  aromatic  1.392  0.020  1.392
 3CR  C09  C10  aromatic  1.390  0.020  1.390
 3CR  C08  C13  aromatic  1.395  0.020  1.395
 3CR  C10  C11  aromatic  1.388  0.020  1.388
 3CR  C13  C12  aromatic  1.388  0.020  1.388
 3CR  C11  C12  aromatic  1.390  0.020  1.390
 3CR  O06  H2   single    0.850  0.020  0.980
 3CR  C07  H3   single    0.970  0.020  1.090
 3CR  C07  H4   single    0.970  0.020  1.090
 3CR  C09  H5   single    0.930  0.020  1.080
 3CR  C10  H6   single    0.930  0.020  1.080
 3CR  C11  H7   single    0.930  0.020  1.080
 3CR  C12  H8   single    0.930  0.020  1.080
 3CR  C13  H9   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
 3CR  C04  C02  O03  115.32  3.000
 3CR  C04  C02  O01  117.26  3.000
 3CR  O03  C02  O01  127.42  3.000
 3CR  C07  C04  N05  124.23  3.000
 3CR  N05  C04  C02  116.00  3.000
 3CR  C07  C04  C02  119.75  3.000
 3CR  O06  N05  C04  113.70  3.000
 3CR  H2   O06  N05  103.99  3.000
 3CR  H4   C07  H3   107.69  3.000
 3CR  H4   C07  C08  109.58  3.000
 3CR  H3   C07  C08  109.39  3.000
 3CR  H4   C07  C04  110.62  3.000
 3CR  H3   C07  C04  108.21  3.000
 3CR  C08  C07  C04  111.27  3.000
 3CR  C13  C08  C09  118.49  3.000
 3CR  C13  C08  C07  120.22  3.000
 3CR  C09  C08  C07  121.29  3.000
 3CR  H5   C09  C10  119.66  3.000
 3CR  H5   C09  C08  119.50  3.000
 3CR  C10  C09  C08  120.84  3.000
 3CR  H6   C10  C11  120.11  3.000
 3CR  H6   C10  C09  119.68  3.000
 3CR  C11  C10  C09  120.22  3.000
 3CR  H7   C11  C12  120.26  3.000
 3CR  H7   C11  C10  120.34  3.000
 3CR  C12  C11  C10  119.40  3.000
 3CR  H8   C12  C13  119.71  3.000
 3CR  H8   C12  C11  120.05  3.000
 3CR  C13  C12  C11  120.24  3.000
 3CR  H9   C13  C12  119.92  3.000
 3CR  H9   C13  C08  119.27  3.000
 3CR  C12  C13  C08  120.81  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
 3CR  CONST_01  C11  C10  C09  C08     0.00   0.0  0
 3CR  CONST_02  C11  C12  C13  C08     0.00   0.0  0
 3CR  CONST_03  C12  C13  C08  C09     0.00   0.0  0
 3CR  CONST_04  C12  C11  C10  C09     0.00   0.0  0
 3CR  CONST_05  C13  C08  C09  C10     0.00   0.0  0
 3CR  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 3CR  CONST_07  C10  C09  C08  C07   180.00   0.0  0
 3CR  CONST_08  C12  C13  C08  C07   180.00   0.0  0
 3CR  CONST_09  H6   C10  C09  C08   180.00   0.0  0
 3CR  CONST_10  H8   C12  C13  C08   180.00   0.0  0
 3CR  CONST_11  H9   C13  C08  C09   180.00   0.0  0
 3CR  CONST_12  H7   C11  C10  C09   180.00   0.0  0
 3CR  CONST_13  H5   C09  C10  C11   180.00   0.0  0
 3CR  Var_01    C09  C08  C07  C04  -107.54  30.0  2
 3CR  Var_02    C08  C07  C04  C02   -97.33  30.0  3
 3CR  Var_03    C07  C04  N05  O06     0.44   0.0  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
 3CR  plan-1  C07  0.020
 3CR  plan-1  C08  0.020
 3CR  plan-1  C09  0.020
 3CR  plan-1  C10  0.020
 3CR  plan-1  C11  0.020
 3CR  plan-1  C12  0.020
 3CR  plan-1  C13  0.020
 3CR  plan-1  H5   0.020
 3CR  plan-1  H6   0.020
 3CR  plan-1  H7   0.020
 3CR  plan-1  H8   0.020
 3CR  plan-1  H9   0.020
 3CR  plan-2  O01  0.020
 3CR  plan-2  C02  0.020
 3CR  plan-2  O03  0.020
 3CR  plan-2  C04  0.020
 3CR  plan-3  C02  0.020
 3CR  plan-3  C04  0.020
 3CR  plan-3  N05  0.020
 3CR  plan-3  O06  0.020
 3CR  plan-3  C07  0.020

