# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 18:54:40 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 2-[(2-carboxy-5-methylphenyl)amino]-3-methylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(C(O)=O)c(Nc2c(C)cccc2C(O)=O)c1
#
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
 636  636  '2-[(2-carboxy-5-methylphenyl)amino]-3-methylbenzoic acid'  ligand  34  21  .  2021-08-05  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_636
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
 636  OX1  O  OC    -1  -0.581   3.5867  -0.9124   1.9157
 636  CX0  C  C      0   0.438   2.4669  -0.3882   1.7948
 636  OX2  O  O      0  -0.606   1.5277  -0.5066   2.6266
 636  CX1  C  CR6    0  -0.199   2.2283   0.4793   0.5702
 636  CX6  C  CR16   0  -0.315   3.3335   0.8533  -0.1869
 636  CX5  C  CR16   0  -0.269   3.2085   1.6584  -1.3054
 636  CX4  C  CR16   0  -0.318   1.9487   2.1219  -1.6572
 636  CX3  C  CR6    0   0.082   0.8129   1.7833  -0.9343
 636  C3   C  CH3    0  -0.739  -0.5015   2.4015  -1.3174
 636  CX2  C  CR6    0   0.302   0.9445   0.9196   0.1741
 636  N1   N  NH1    0  -0.803  -0.1469   0.5827   0.9513
 636  CY1  C  CR6    0   0.303  -1.3957   0.1517   0.4950
 636  CY2  C  CR6    0  -0.098  -1.6110  -0.5001  -0.7263
 636  CY0  C  C      0   0.380  -0.5004  -1.0180  -1.6256
 636  OY1  O  O      0  -0.580   0.3972  -1.6674  -1.0611
 636  OY2  O  OC    -1  -0.608  -0.6267  -0.8107  -2.8493
 636  CY6  C  CR16   0  -0.380  -2.4849   0.4043   1.3366
 636  CY5  C  CR6    0   0.088  -3.7817   0.0390   1.0054
 636  C5   C  CH3    0  -0.724  -4.9271   0.3308   1.9325
 636  CY4  C  CR16   0  -0.317  -3.9958  -0.5569  -0.2367
 636  CY3  C  CR16   0  -0.285  -2.9252  -0.8011  -1.0813
 636  H2   H  HCR6   0   0.234   4.3104   0.4989   0.1139
 636  H3   H  HCR6   0   0.231   4.0792   1.9424  -1.8827
 636  H4   H  HCR6   0   0.232   1.8440   2.7912  -2.5043
 636  H5   H  HCH3   0   0.251  -1.1246   1.7205  -1.8983
 636  H6   H  HCH3   0   0.232  -1.0807   2.7004  -0.4426
 636  H7   H  HCH3   0   0.237  -0.3344   3.2925  -1.9232
 636  H8   H  HNH1   0   0.393   0.1747   0.1545   1.8281
 636  H10  H  HCR6   0   0.235  -2.2974   0.9130   2.2769
 636  H11  H  HCH3   0   0.242  -5.4271   1.2633   1.6616
 636  H12  H  HCH3   0   0.239  -5.6793  -0.4574   1.8973
 636  H13  H  HCH3   0   0.239  -4.5926   0.4311   2.9647
 636  H14  H  HCR6   0   0.230  -4.9986  -0.8352  -0.5403
 636  H15  H  HCR6   0   0.235  -3.1086  -1.2793  -2.0364

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
 636  CX4  CX5  aromatic  1.388  0.020  1.388
 636  CX4  CX3  aromatic  1.388  0.020  1.388
 636  C3   CX3  single    1.502  0.020  1.502
 636  CX5  CX6  aromatic  1.384  0.020  1.384
 636  CX3  CX2  aromatic  1.411  0.020  1.411
 636  CX6  CX1  aromatic  1.391  0.020  1.391
 636  CX2  CX1  aromatic  1.414  0.020  1.414
 636  CX2  N1   single    1.382  0.020  1.382
 636  CX1  CX0  single    1.520  0.020  1.520
 636  OX2  CX0  deloc     1.260  0.020  1.260
 636  N1   CY1  single    1.398  0.020  1.398
 636  OY1  CY0  deloc     1.243  0.020  1.243
 636  CX0  OX1  deloc     1.242  0.020  1.242
 636  OY2  CY0  deloc     1.248  0.020  1.248
 636  CY0  CY2  single    1.520  0.020  1.520
 636  CY1  CY2  aromatic  1.401  0.020  1.401
 636  CY1  CY6  aromatic  1.400  0.020  1.400
 636  CY2  CY3  aromatic  1.394  0.020  1.394
 636  CY6  CY5  aromatic  1.387  0.020  1.387
 636  CY3  CY4  aromatic  1.385  0.020  1.385
 636  CY5  CY4  aromatic  1.394  0.020  1.394
 636  CY5  C5   single    1.502  0.020  1.502
 636  CX6  H2   single    0.930  0.020  1.080
 636  CX5  H3   single    0.930  0.020  1.080
 636  CX4  H4   single    0.930  0.020  1.080
 636  C3   H5   single    0.970  0.020  1.090
 636  C3   H6   single    0.970  0.020  1.090
 636  C3   H7   single    0.970  0.020  1.090
 636  N1   H8   single    0.890  0.020  1.040
 636  CY6  H10  single    0.930  0.020  1.080
 636  C5   H11  single    0.970  0.020  1.090
 636  C5   H12  single    0.970  0.020  1.090
 636  C5   H13  single    0.970  0.020  1.090
 636  CY4  H14  single    0.930  0.020  1.080
 636  CY3  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
 636  CX1  CX0  OX2  117.94  3.000
 636  OX2  CX0  OX1  124.60  3.000
 636  CX1  CX0  OX1  117.44  3.000
 636  CX2  CX1  CX6  119.03  3.000
 636  CX2  CX1  CX0  123.11  3.000
 636  CX6  CX1  CX0  117.86  3.000
 636  H2   CX6  CX5  119.79  3.000
 636  H2   CX6  CX1  118.57  3.000
 636  CX5  CX6  CX1  121.64  3.000
 636  H3   CX5  CX4  120.49  3.000
 636  H3   CX5  CX6  120.73  3.000
 636  CX4  CX5  CX6  118.77  3.000
 636  H4   CX4  CX3  118.57  3.000
 636  H4   CX4  CX5  119.45  3.000
 636  CX3  CX4  CX5  121.96  3.000
 636  CX2  CX3  C3   122.26  3.000
 636  CX2  CX3  CX4  118.81  3.000
 636  C3   CX3  CX4  118.86  3.000
 636  H7   C3   H6   107.64  3.000
 636  H7   C3   H5   107.57  3.000
 636  H6   C3   H5   107.15  3.000
 636  H7   C3   CX3  110.12  3.000
 636  H6   C3   CX3  111.89  3.000
 636  H5   C3   CX3  112.26  3.000
 636  N1   CX2  CX3  121.15  3.000
 636  N1   CX2  CX1  118.93  3.000
 636  CX3  CX2  CX1  119.69  3.000
 636  H8   N1   CY1  115.46  3.000
 636  H8   N1   CX2  109.54  3.000
 636  CY1  N1   CX2  126.68  3.000
 636  CY6  CY1  CY2  119.25  3.000
 636  CY6  CY1  N1   116.32  3.000
 636  CY2  CY1  N1   124.43  3.000
 636  CY3  CY2  CY0  117.68  3.000
 636  CY3  CY2  CY1  117.86  3.000
 636  CY0  CY2  CY1  124.19  3.000
 636  OY2  CY0  OY1  127.24  3.000
 636  OY2  CY0  CY2  116.73  3.000
 636  OY1  CY0  CY2  115.90  3.000
 636  H10  CY6  CY5  119.45  3.000
 636  H10  CY6  CY1  118.11  3.000
 636  CY5  CY6  CY1  122.44  3.000
 636  CY4  CY5  C5   121.05  3.000
 636  C5   CY5  CY6  120.94  3.000
 636  CY4  CY5  CY6  117.96  3.000
 636  H13  C5   H12  107.99  3.000
 636  H13  C5   H11  107.27  3.000
 636  H12  C5   H11  107.06  3.000
 636  H13  C5   CY5  111.62  3.000
 636  H12  C5   CY5  111.45  3.000
 636  H11  C5   CY5  111.22  3.000
 636  H14  CY4  CY3  119.93  3.000
 636  H14  CY4  CY5  120.09  3.000
 636  CY3  CY4  CY5  119.99  3.000
 636  H15  CY3  CY4  118.97  3.000
 636  H15  CY3  CY2  118.63  3.000
 636  CY4  CY3  CY2  122.35  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
 636  CONST_01  CX4  CX5  CX6  CX1     0.00   0.0  0
 636  CONST_02  CX4  CX3  CX2  CX1     0.00   0.0  0
 636  CONST_03  CX3  CX4  CX5  CX6     0.00   0.0  0
 636  CONST_04  CX3  CX2  CX1  CX6     0.00   0.0  0
 636  CONST_05  CX2  CX3  CX4  CX5     0.00   0.0  0
 636  CONST_06  CX2  CX1  CX6  CX5     0.00   0.0  0
 636  CONST_07  CY4  CY3  CY2  CY1     0.00   0.0  0
 636  CONST_08  CY4  CY5  CY6  CY1     0.00   0.0  0
 636  CONST_09  CY5  CY6  CY1  CY2     0.00   0.0  0
 636  CONST_10  CY5  CY4  CY3  CY2     0.00   0.0  0
 636  CONST_11  CY3  CY2  CY1  CY6     0.00   0.0  0
 636  CONST_12  CY3  CY4  CY5  CY6     0.00   0.0  0
 636  CONST_13  CX5  CX6  CX1  CX0   180.00   0.0  0
 636  CONST_14  CX3  CX2  CX1  CX0   180.00   0.0  0
 636  CONST_15  C3   CX3  CX2  CX1   180.00   0.0  0
 636  CONST_16  N1   CX2  CX1  CX6   180.00   0.0  0
 636  CONST_17  C3   CX3  CX4  CX5   180.00   0.0  0
 636  CONST_18  N1   CX2  CX3  CX4   180.00   0.0  0
 636  CONST_19  CY3  CY2  CY1  N1    180.00   0.0  0
 636  CONST_20  CY5  CY6  CY1  N1    180.00   0.0  0
 636  CONST_21  C5   CY5  CY6  CY1   180.00   0.0  0
 636  CONST_22  CY6  CY1  CY2  CY0   180.00   0.0  0
 636  CONST_23  CY4  CY3  CY2  CY0   180.00   0.0  0
 636  CONST_24  CY3  CY4  CY5  C5    180.00   0.0  0
 636  CONST_25  H3   CX5  CX6  CX1   180.00   0.0  0
 636  CONST_26  H4   CX4  CX5  CX6   180.00   0.0  0
 636  CONST_27  H2   CX6  CX5  CX4   180.00   0.0  0
 636  CONST_28  H15  CY3  CY2  CY1   180.00   0.0  0
 636  CONST_29  H10  CY6  CY1  CY2   180.00   0.0  0
 636  CONST_30  H14  CY4  CY3  CY2   180.00   0.0  0
 636  Var_01    CY1  N1   CX2  CX1  -137.53  30.0  2
 636  Var_02    CY2  CY1  N1   CX2    26.25  30.0  2
 636  Var_03    CX6  CX1  CX0  OX1   -12.75  30.0  2
 636  Var_04    OY1  CY0  CY2  CY1    46.81  30.0  2
 636  Var_05    H5   C3   CX3  CX4   101.36  30.0  2
 636  Var_06    H11  C5   CY5  CY6    95.47  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
 636  plan-1  CX0  0.020
 636  plan-1  CX1  0.020
 636  plan-1  CX6  0.020
 636  plan-1  CX5  0.020
 636  plan-1  CX4  0.020
 636  plan-1  CX3  0.020
 636  plan-1  C3   0.020
 636  plan-1  CX2  0.020
 636  plan-1  N1   0.020
 636  plan-1  H2   0.020
 636  plan-1  H3   0.020
 636  plan-1  H4   0.020
 636  plan-2  N1   0.020
 636  plan-2  CY1  0.020
 636  plan-2  CY2  0.020
 636  plan-2  CY0  0.020
 636  plan-2  CY6  0.020
 636  plan-2  CY5  0.020
 636  plan-2  C5   0.020
 636  plan-2  CY4  0.020
 636  plan-2  CY3  0.020
 636  plan-2  H10  0.020
 636  plan-2  H14  0.020
 636  plan-2  H15  0.020
 636  plan-3  OX1  0.020
 636  plan-3  CX0  0.020
 636  plan-3  OX2  0.020
 636  plan-3  CX1  0.020
 636  plan-4  CY2  0.020
 636  plan-4  CY0  0.020
 636  plan-4  OY1  0.020
 636  plan-4  OY2  0.020

