# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 03:04:20 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  36  21  .  2021-08-05  2021-08-05  
;
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  OH1   0  -0.592   3.7099  -1.1629   1.4990
 636  CX0  C  C     0   0.547   2.5462  -0.5364   1.6094
 636  OX2  O  O     0  -0.462   1.7997  -0.7388   2.5462
 636  CX1  C  CR6   0  -0.126   2.2884   0.4039   0.5011
 636  CX6  C  CR16  0  -0.289   3.3524   0.8128  -0.3058
 636  CX5  C  CR16  0  -0.250   3.1437   1.6628  -1.3709
 636  CX4  C  CR16  0  -0.295   1.8599   2.1284  -1.6206
 636  CX3  C  CR6   0   0.077   0.7754   1.7661  -0.8353
 636  C3   C  CH3   0  -0.735  -0.5607   2.3961  -1.1064
 636  CX2  C  CR6   0   0.276   0.9820   0.8709   0.2353
 636  N1   N  NH1   0  -0.787  -0.0816   0.5004   1.0376
 636  CY1  C  CR6   0   0.328  -1.3245   0.0596   0.5749
 636  CY2  C  CR6   0  -0.094  -1.4924  -0.6670  -0.6096
 636  CY0  C  C     0   0.492  -0.3411  -1.2486  -1.3423
 636  OY1  O  O     0  -0.424   0.5933  -1.7967  -0.8112
 636  OY2  O  OH1   0  -0.587  -0.4768  -1.1484  -2.6594
 636  CY6  C  CR16  0  -0.358  -2.4497   0.3925   1.3290
 636  CY5  C  CR6   0   0.103  -3.7308   0.0424   0.9307
 636  C5   C  CH3   0  -0.724  -4.9246   0.4308   1.7504
 636  CY4  C  CR16  0  -0.300  -3.8888  -0.6313  -0.2821
 636  CY3  C  CR16  0  -0.242  -2.7859  -0.9708  -1.0401
 636  H1   H  HOH1  0   0.487   3.8460  -1.7352   2.2687
 636  H2   H  HCR6  0   0.265   4.3537   0.4636  -0.0978
 636  H3   H  HCR6  0   0.257   3.9714   1.9782  -1.9915
 636  H4   H  HCR6  0   0.256   1.6985   2.8247  -2.4350
 636  H5   H  HCH3  0   0.252  -1.2342   1.7382  -1.6577
 636  H6   H  HCH3  0   0.249  -1.0693   2.6744  -0.1833
 636  H7   H  HCH3  0   0.255  -0.4328   3.2996  -1.7011
 636  H8   H  HNH1  0   0.408   0.1775   0.1625   1.9542
 636  H9   H  HOH1  0   0.485   0.2558  -1.6036  -3.1016
 636  H10  H  HCR6  0   0.260  -2.3068   0.9660   2.2377
 636  H11  H  HCH3  0   0.254  -5.4292   1.2946   1.3127
 636  H12  H  HCH3  0   0.249  -5.6549  -0.3771   1.7949
 636  H13  H  HCH3  0   0.247  -4.6454   0.6942   2.7693
 636  H14  H  HCR6  0   0.253  -4.8796  -0.8973  -0.6288
 636  H15  H  HCR6  0   0.266  -2.9300  -1.5183  -1.9625

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  1.387  0.020  1.387
 636  C3   CX3  single    1.502  0.020  1.502
 636  CX5  CX6  aromatic  1.379  0.020  1.379
 636  CX3  CX2  aromatic  1.411  0.020  1.411
 636  CX6  CX1  aromatic  1.396  0.020  1.396
 636  CX2  CX1  aromatic  1.413  0.020  1.413
 636  CX2  N1   single    1.383  0.020  1.383
 636  CX1  CX0  single    1.476  0.020  1.476
 636  OX2  CX0  double    1.215  0.020  1.215
 636  N1   CY1  single    1.398  0.020  1.398
 636  OY1  CY0  double    1.207  0.020  1.207
 636  CX0  OX1  single    1.326  0.020  1.326
 636  OY2  CY0  single    1.328  0.020  1.328
 636  CY0  CY2  single    1.483  0.020  1.483
 636  CY1  CY2  aromatic  1.400  0.020  1.400
 636  CY1  CY6  aromatic  1.395  0.020  1.395
 636  CY2  CY3  aromatic  1.397  0.020  1.397
 636  CY6  CY5  aromatic  1.386  0.020  1.386
 636  CY3  CY4  aromatic  1.381  0.020  1.381
 636  CY5  CY4  aromatic  1.396  0.020  1.396
 636  CY5  C5   single    1.499  0.020  1.499
 636  OX1  H1   single    0.850  0.020  0.980
 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  OY2  H9   single    0.850  0.020  0.980
 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  H1   OX1  CX0  109.64  3.000
 636  CX1  CX0  OX2  125.30  3.000
 636  OX2  CX0  OX1  121.64  3.000
 636  CX1  CX0  OX1  113.06  3.000
 636  CX2  CX1  CX6  119.94  3.000
 636  CX2  CX1  CX0  120.89  3.000
 636  CX6  CX1  CX0  119.16  3.000
 636  H2   CX6  CX5  119.22  3.000
 636  H2   CX6  CX1  120.01  3.000
 636  CX5  CX6  CX1  120.77  3.000
 636  H3   CX5  CX4  120.45  3.000
 636  H3   CX5  CX6  120.49  3.000
 636  CX4  CX5  CX6  119.06  3.000
 636  H4   CX4  CX3  118.48  3.000
 636  H4   CX4  CX5  119.24  3.000
 636  CX3  CX4  CX5  122.25  3.000
 636  CX2  CX3  C3   122.24  3.000
 636  CX2  CX3  CX4  118.74  3.000
 636  C3   CX3  CX4  118.93  3.000
 636  H7   C3   H6   107.79  3.000
 636  H7   C3   H5   107.27  3.000
 636  H6   C3   H5   107.08  3.000
 636  H7   C3   CX3  110.00  3.000
 636  H6   C3   CX3  111.67  3.000
 636  H5   C3   CX3  112.79  3.000
 636  N1   CX2  CX3  119.84  3.000
 636  N1   CX2  CX1  120.90  3.000
 636  CX3  CX2  CX1  119.21  3.000
 636  H8   N1   CY1  115.01  3.000
 636  H8   N1   CX2  114.74  3.000
 636  CY1  N1   CX2  125.20  3.000
 636  CY6  CY1  CY2  118.99  3.000
 636  CY6  CY1  N1   117.59  3.000
 636  CY2  CY1  N1   123.41  3.000
 636  CY3  CY2  CY0  118.76  3.000
 636  CY3  CY2  CY1  119.01  3.000
 636  CY0  CY2  CY1  121.90  3.000
 636  OY2  CY0  OY1  123.37  3.000
 636  OY2  CY0  CY2  112.40  3.000
 636  OY1  CY0  CY2  124.17  3.000
 636  H9   OY2  CY0  109.86  3.000
 636  H10  CY6  CY5  119.75  3.000
 636  H10  CY6  CY1  118.24  3.000
 636  CY5  CY6  CY1  121.99  3.000
 636  CY4  CY5  C5   120.64  3.000
 636  C5   CY5  CY6  120.88  3.000
 636  CY4  CY5  CY6  118.42  3.000
 636  H13  C5   H12  108.24  3.000
 636  H13  C5   H11  107.60  3.000
 636  H12  C5   H11  107.05  3.000
 636  H13  C5   CY5  111.72  3.000
 636  H12  C5   CY5  111.33  3.000
 636  H11  C5   CY5  110.71  3.000
 636  H14  CY4  CY3  119.65  3.000
 636  H14  CY4  CY5  120.01  3.000
 636  CY3  CY4  CY5  120.33  3.000
 636  H15  CY3  CY4  119.07  3.000
 636  H15  CY3  CY2  119.74  3.000
 636  CY4  CY3  CY2  121.14  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  CONST_31  H1   OX1  CX0  CX1   180.00   0.0  0
 636  CONST_32  H9   OY2  CY0  CY2   180.00   0.0  0
 636  Var_01    CY1  N1   CX2  CX1  -133.70  30.0  2
 636  Var_02    CY2  CY1  N1   CX2    32.23  30.0  2
 636  Var_03    CX6  CX1  CX0  OX1   -16.82  30.0  2
 636  Var_04    OY1  CY0  CY2  CY1    41.46  30.0  3
 636  Var_05    H5   C3   CX3  CX4   101.92  30.0  2
 636  Var_06    H11  C5   CY5  CY6   101.55  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-3  H1   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
 636  plan-4  H9   0.020

