# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 06:26:48 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 2-[(2-carboxyphenyl)amino]-5-methylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(Nc2ccccc2C(O)=O)c(c1)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
 683  683  '2-[(2-carboxyphenyl)amino]-5-methylbenzoic acid'  ligand  31  20  .  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_683
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
 683  OX1  O  O      0  -0.588   0.9229  -2.5589   0.5220
 683  CY1  C  C      0   0.403   1.9991  -1.9541   0.7164
 683  OX2  O  OC    -1  -0.593   3.0010  -2.4175   1.2940
 683  CY2  C  CR6    0  -0.166   2.1103  -0.5356   0.1771
 683  CY3  C  CR16   0  -0.341   3.3901  -0.0145  -0.0170
 683  CY4  C  CR6    0   0.091   3.6340   1.2478  -0.5380
 683  C4   C  CH3    0  -0.723   5.0311   1.7534  -0.7583
 683  CY5  C  CR16   0  -0.301   2.5231   2.0171  -0.8784
 683  CY6  C  CR16   0  -0.312   1.2405   1.5391  -0.6949
 683  CY0  C  CR6    0   0.277   0.9971   0.2675  -0.1530
 683  N1   N  NH1    0  -0.786  -0.2989  -0.1921   0.0070
 683  CX2  C  CR6    0   0.304  -1.4233   0.5596   0.2705
 683  CX3  C  CR16   0  -0.332  -1.3215   1.8019   0.9220
 683  CX4  C  CR16   0  -0.257  -2.4383   2.5617   1.2116
 683  CX5  C  CR16   0  -0.282  -3.7055   2.1080   0.8650
 683  CX6  C  CR16   0  -0.285  -3.8172   0.8792   0.2375
 683  CX1  C  CR6    0  -0.194  -2.7134   0.0823  -0.0645
 683  CX0  C  C      0   0.408  -2.9703  -1.2630  -0.7254
 683  OY1  O  O      0  -0.590  -2.0528  -2.1118  -0.6824
 683  OY2  O  OC    -1  -0.592  -4.0885  -1.4288  -1.2488
 683  H2   H  HCR6   0   0.231   4.2310  -0.6379   0.2623
 683  H3   H  HCH3   0   0.238   5.3525   1.6074  -1.7925
 683  H4   H  HCH3   0   0.236   5.1105   2.8207  -0.5487
 683  H5   H  HCH3   0   0.237   5.7485   1.2363  -0.1213
 683  H6   H  HCR6   0   0.239   2.6592   3.0049  -1.3050
 683  H7   H  HCR6   0   0.263   0.4066   2.1609  -0.9933
 683  H8   H  HNH1   0   0.424  -0.4397  -1.1976  -0.0646
 683  H9   H  HCR6   0   0.264  -0.3497   2.1683   1.2242
 683  H10  H  HCR6   0   0.246  -2.3145   3.5080   1.7240
 683  H11  H  HCR6   0   0.238  -4.5865   2.6965   1.0855
 683  H12  H  HCR6   0   0.240  -4.7962   0.5093  -0.0362

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
 683  OY1  CX0  deloc     1.251  0.020  1.251
 683  OY2  CX0  deloc     1.246  0.020  1.246
 683  CX0  CX1  single    1.521  0.020  1.521
 683  OX1  CY1  deloc     1.250  0.020  1.250
 683  CY1  CY2  single    1.522  0.020  1.522
 683  CY1  OX2  deloc     1.246  0.020  1.246
 683  N1   CY0  single    1.384  0.020  1.384
 683  N1   CX2  single    1.378  0.020  1.378
 683  CX1  CX6  aromatic  1.395  0.020  1.395
 683  CX1  CX2  aromatic  1.416  0.020  1.416
 683  CY2  CY0  aromatic  1.412  0.020  1.412
 683  CY2  CY3  aromatic  1.395  0.020  1.395
 683  CY0  CY6  aromatic  1.404  0.020  1.404
 683  CY3  CY4  aromatic  1.387  0.020  1.387
 683  CY6  CY5  aromatic  1.381  0.020  1.381
 683  CX6  CX5  aromatic  1.384  0.020  1.384
 683  CX2  CX3  aromatic  1.406  0.020  1.406
 683  CY4  CY5  aromatic  1.393  0.020  1.393
 683  CY4  C4   single    1.502  0.020  1.502
 683  CX5  CX4  aromatic  1.390  0.020  1.390
 683  CX3  CX4  aromatic  1.381  0.020  1.381
 683  CY3  H2   single    0.930  0.020  1.080
 683  C4   H3   single    0.970  0.020  1.090
 683  C4   H4   single    0.970  0.020  1.090
 683  C4   H5   single    0.970  0.020  1.090
 683  CY5  H6   single    0.930  0.020  1.080
 683  CY6  H7   single    0.930  0.020  1.080
 683  N1   H8   single    0.860  0.020  1.020
 683  CX3  H9   single    0.930  0.020  1.080
 683  CX4  H10  single    0.930  0.020  1.080
 683  CX5  H11  single    0.930  0.020  1.080
 683  CX6  H12  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
 683  CY2  CY1  OX2  116.89  3.000
 683  OX2  CY1  OX1  125.78  3.000
 683  CY2  CY1  OX1  117.32  3.000
 683  CY0  CY2  CY3  118.57  3.000
 683  CY3  CY2  CY1  117.67  3.000
 683  CY0  CY2  CY1  123.75  3.000
 683  H2   CY3  CY4  118.94  3.000
 683  H2   CY3  CY2  117.46  3.000
 683  CY4  CY3  CY2  123.60  3.000
 683  CY5  CY4  C4   121.32  3.000
 683  C4   CY4  CY3  121.66  3.000
 683  CY5  CY4  CY3  117.00  3.000
 683  H5   C4   H4   107.70  3.000
 683  H5   C4   H3   107.23  3.000
 683  H4   C4   H3   106.93  3.000
 683  H5   C4   CY4  111.52  3.000
 683  H4   C4   CY4  111.65  3.000
 683  H3   C4   CY4  111.55  3.000
 683  H6   CY5  CY6  118.95  3.000
 683  H6   CY5  CY4  119.93  3.000
 683  CY6  CY5  CY4  121.12  3.000
 683  H7   CY6  CY0  119.56  3.000
 683  H7   CY6  CY5  118.70  3.000
 683  CY0  CY6  CY5  121.73  3.000
 683  N1   CY0  CY6  120.51  3.000
 683  CY6  CY0  CY2  117.96  3.000
 683  N1   CY0  CY2  121.49  3.000
 683  H8   N1   CX2  116.07  3.000
 683  H8   N1   CY0  116.70  3.000
 683  CX2  N1   CY0  127.23  3.000
 683  CX1  CX2  CX3  118.25  3.000
 683  CX3  CX2  N1   120.76  3.000
 683  CX1  CX2  N1   120.96  3.000
 683  H9   CX3  CX4  118.78  3.000
 683  H9   CX3  CX2  119.58  3.000
 683  CX4  CX3  CX2  121.63  3.000
 683  H10  CX4  CX5  120.49  3.000
 683  H10  CX4  CX3  119.16  3.000
 683  CX5  CX4  CX3  120.35  3.000
 683  H11  CX5  CX6  120.62  3.000
 683  H11  CX5  CX4  120.92  3.000
 683  CX6  CX5  CX4  118.45  3.000
 683  H12  CX6  CX1  117.78  3.000
 683  H12  CX6  CX5  119.42  3.000
 683  CX1  CX6  CX5  122.79  3.000
 683  CX0  CX1  CX6  117.77  3.000
 683  CX6  CX1  CX2  118.51  3.000
 683  CX0  CX1  CX2  123.72  3.000
 683  OY2  CX0  OY1  125.63  3.000
 683  OY2  CX0  CX1  116.88  3.000
 683  OY1  CX0  CX1  117.49  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
 683  CONST_01  CY5  CY6  CY0  CY2    0.00   0.0  0
 683  CONST_02  CY5  CY4  CY3  CY2    0.00   0.0  0
 683  CONST_03  CY6  CY0  CY2  CY3    0.00   0.0  0
 683  CONST_04  CY6  CY5  CY4  CY3    0.00   0.0  0
 683  CONST_05  CY0  CY2  CY3  CY4    0.00   0.0  0
 683  CONST_06  CY0  CY6  CY5  CY4    0.00   0.0  0
 683  CONST_07  CX5  CX6  CX1  CX2    0.00   0.0  0
 683  CONST_08  CX5  CX4  CX3  CX2    0.00   0.0  0
 683  CONST_09  CX6  CX1  CX2  CX3    0.00   0.0  0
 683  CONST_10  CX6  CX5  CX4  CX3    0.00   0.0  0
 683  CONST_11  CX1  CX6  CX5  CX4    0.00   0.0  0
 683  CONST_12  CX1  CX2  CX3  CX4    0.00   0.0  0
 683  CONST_13  CY6  CY0  CY2  CY1  180.00   0.0  0
 683  CONST_14  CY4  CY3  CY2  CY1  180.00   0.0  0
 683  CONST_15  C4   CY4  CY3  CY2  180.00   0.0  0
 683  CONST_16  N1   CY0  CY2  CY3  180.00   0.0  0
 683  CONST_17  CY6  CY5  CY4  C4   180.00   0.0  0
 683  CONST_18  N1   CY0  CY6  CY5  180.00   0.0  0
 683  CONST_19  CX6  CX1  CX2  N1   180.00   0.0  0
 683  CONST_20  CX4  CX3  CX2  N1   180.00   0.0  0
 683  CONST_21  CX0  CX1  CX2  CX3  180.00   0.0  0
 683  CONST_22  CX0  CX1  CX6  CX5  180.00   0.0  0
 683  CONST_23  H7   CY6  CY0  CY2  180.00   0.0  0
 683  CONST_24  H6   CY5  CY4  CY3  180.00   0.0  0
 683  CONST_25  H2   CY3  CY4  CY5  180.00   0.0  0
 683  CONST_26  H12  CX6  CX1  CX2  180.00   0.0  0
 683  CONST_27  H10  CX4  CX3  CX2  180.00   0.0  0
 683  CONST_28  H11  CX5  CX4  CX3  180.00   0.0  0
 683  CONST_29  H9   CX3  CX4  CX5  180.00   0.0  0
 683  Var_01    CX2  N1   CY0  CY2  150.85  30.0  2
 683  Var_02    CX1  CX2  N1   CY0  156.55  30.0  2
 683  Var_03    CY0  CY2  CY1  OX1   19.80  30.0  2
 683  Var_04    OY1  CX0  CX1  CX2   17.45  30.0  2
 683  Var_05    H3   C4   CY4  CY3   96.72  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
 683  plan-1  CY1  0.020
 683  plan-1  CY2  0.020
 683  plan-1  CY3  0.020
 683  plan-1  CY4  0.020
 683  plan-1  C4   0.020
 683  plan-1  CY5  0.020
 683  plan-1  CY6  0.020
 683  plan-1  CY0  0.020
 683  plan-1  N1   0.020
 683  plan-1  H2   0.020
 683  plan-1  H6   0.020
 683  plan-1  H7   0.020
 683  plan-2  N1   0.020
 683  plan-2  CX2  0.020
 683  plan-2  CX3  0.020
 683  plan-2  CX4  0.020
 683  plan-2  CX5  0.020
 683  plan-2  CX6  0.020
 683  plan-2  CX1  0.020
 683  plan-2  CX0  0.020
 683  plan-2  H9   0.020
 683  plan-2  H10  0.020
 683  plan-2  H11  0.020
 683  plan-2  H12  0.020
 683  plan-3  OX1  0.020
 683  plan-3  CY1  0.020
 683  plan-3  OX2  0.020
 683  plan-3  CY2  0.020
 683  plan-4  CX1  0.020
 683  plan-4  CX0  0.020
 683  plan-4  OY1  0.020
 683  plan-4  OY2  0.020

