# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 13:00:23 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1cccc(C(O)=O)c1C(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
 3JM  3JM  '3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid'  ligand  27  17  .  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_3JM
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
 3JM  C7   C  CR16  0  -0.283   2.3365   1.8389   0.2649
 3JM  O19  O  OH1   0  -0.595  -4.5924  -0.1626   1.3661
 3JM  C15  C  C     0   0.556  -3.9089   0.0256   0.2424
 3JM  O16  O  O     0  -0.443  -4.3955  -0.0949  -0.8540
 3JM  C14  C  CH2   0  -0.574  -2.4794   0.4015   0.5185
 3JM  C13  C  CH2   0  -0.540  -1.6497   0.5697  -0.7512
 3JM  C4   C  CR6   0   0.146  -0.2366   0.9754  -0.4220
 3JM  C3   C  CR6   0  -0.036   0.7925   0.0510  -0.2403
 3JM  C10  C  C     0   0.434   0.4880  -1.3978  -0.4885
 3JM  O12  O  OH1   0  -0.578   0.0241  -1.9955   0.5960
 3JM  O11  O  O     0  -0.423   0.5657  -1.9124  -1.5733
 3JM  C5   C  CR16  0  -0.294   0.0494   2.3282  -0.2510
 3JM  C6   C  CR16  0  -0.221   1.3194   2.7610   0.0874
 3JM  C2   C  CR6   0  -0.065   2.0796   0.4812   0.1015
 3JM  C1   C  C     0   0.544   3.1494  -0.5284   0.2977
 3JM  O8   O  OH1   0  -0.588   4.3327   0.0062   0.5468
 3JM  O9   O  O     0  -0.436   2.9568  -1.7194   0.2380
 3JM  H1   H  HCR6  0   0.276   3.3251   2.1831   0.5321
 3JM  H2   H  HOH1  0   0.480  -5.5076  -0.4053   1.1610
 3JM  H3   H  HCH2  0   0.293  -2.4753   1.3265   1.1033
 3JM  H4   H  HCH2  0   0.288  -2.0415  -0.3581   1.1701
 3JM  H5   H  HCH2  0   0.263  -1.6740  -0.3478  -1.3404
 3JM  H6   H  HCH2  0   0.274  -2.0976   1.3405  -1.3798
 3JM  H7   H  HOH1  0   0.489  -0.2056  -2.9177   0.3998
 3JM  H8   H  HCR6  0   0.267  -0.7430   3.0535  -0.3913
 3JM  H9   H  HCR6  0   0.272   1.5192   3.8166   0.2103
 3JM  H10  H  HOH1  0   0.493   4.9922  -0.6916   0.6776

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
 3JM  O16  C15  double    1.206  0.020  1.206
 3JM  C13  C4   single    1.507  0.020  1.507
 3JM  C13  C14  single    1.526  0.020  1.526
 3JM  C5   C4   aromatic  1.393  0.020  1.393
 3JM  C5   C6   aromatic  1.384  0.020  1.384
 3JM  C15  C14  single    1.504  0.020  1.504
 3JM  C15  O19  single    1.329  0.020  1.329
 3JM  C4   C3   aromatic  1.395  0.020  1.395
 3JM  C6   C7   aromatic  1.384  0.020  1.384
 3JM  O11  C10  double    1.203  0.020  1.203
 3JM  C3   C2   aromatic  1.399  0.020  1.399
 3JM  C3   C10  single    1.501  0.020  1.501
 3JM  C7   C2   aromatic  1.391  0.020  1.391
 3JM  C2   C1   single    1.484  0.020  1.484
 3JM  C10  O12  single    1.322  0.020  1.322
 3JM  O9   C1   double    1.208  0.020  1.208
 3JM  C1   O8   single    1.322  0.020  1.322
 3JM  C7   H1   single    0.930  0.020  1.080
 3JM  O19  H2   single    0.850  0.020  0.980
 3JM  C14  H3   single    0.970  0.020  1.090
 3JM  C14  H4   single    0.970  0.020  1.090
 3JM  C13  H5   single    0.970  0.020  1.090
 3JM  C13  H6   single    0.970  0.020  1.090
 3JM  O12  H7   single    0.850  0.020  0.980
 3JM  C5   H8   single    0.930  0.020  1.080
 3JM  C6   H9   single    0.930  0.020  1.080
 3JM  O8   H10  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
 3JM  H1   C7   C2   120.59  3.000
 3JM  H1   C7   C6   119.46  3.000
 3JM  C2   C7   C6   119.95  3.000
 3JM  H2   O19  C15  110.02  3.000
 3JM  C14  C15  O16  125.15  3.000
 3JM  C14  C15  O19  111.66  3.000
 3JM  O16  C15  O19  123.19  3.000
 3JM  H4   C14  H3   105.52  3.000
 3JM  H4   C14  C13  110.79  3.000
 3JM  H3   C14  C13  110.45  3.000
 3JM  H4   C14  C15  108.47  3.000
 3JM  H3   C14  C15  108.24  3.000
 3JM  C13  C14  C15  113.06  3.000
 3JM  H6   C13  H5   105.90  3.000
 3JM  H6   C13  C4   108.71  3.000
 3JM  H5   C13  C4   111.43  3.000
 3JM  H6   C13  C14  109.52  3.000
 3JM  H5   C13  C14  110.16  3.000
 3JM  C4   C13  C14  110.97  3.000
 3JM  C5   C4   C3   118.42  3.000
 3JM  C3   C4   C13  122.82  3.000
 3JM  C5   C4   C13  118.74  3.000
 3JM  C2   C3   C10  121.57  3.000
 3JM  C10  C3   C4   117.92  3.000
 3JM  C2   C3   C4   120.43  3.000
 3JM  O11  C10  O12  124.67  3.000
 3JM  O12  C10  C3   111.82  3.000
 3JM  O11  C10  C3   123.28  3.000
 3JM  H7   O12  C10  110.29  3.000
 3JM  H8   C5   C6   119.58  3.000
 3JM  H8   C5   C4   118.95  3.000
 3JM  C6   C5   C4   121.48  3.000
 3JM  H9   C6   C5   120.18  3.000
 3JM  H9   C6   C7   120.00  3.000
 3JM  C5   C6   C7   119.82  3.000
 3JM  C1   C2   C3   119.09  3.000
 3JM  C1   C2   C7   121.01  3.000
 3JM  C3   C2   C7   119.90  3.000
 3JM  O9   C1   O8   123.42  3.000
 3JM  O8   C1   C2   113.27  3.000
 3JM  O9   C1   C2   123.32  3.000
 3JM  H10  O8   C1   110.08  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
 3JM  CONST_01  C4   C5   C6   C7     0.00   0.0  0
 3JM  CONST_02  C4   C3   C2   C7     0.00   0.0  0
 3JM  CONST_03  C6   C5   C4   C3     0.00   0.0  0
 3JM  CONST_04  C6   C7   C2   C3     0.00   0.0  0
 3JM  CONST_05  C2   C3   C4   C5     0.00   0.0  0
 3JM  CONST_06  C2   C7   C6   C5     0.00   0.0  0
 3JM  CONST_07  C10  C3   C2   C7   180.00   0.0  0
 3JM  CONST_08  C6   C5   C4   C13  180.00   0.0  0
 3JM  CONST_09  C2   C3   C4   C13  180.00   0.0  0
 3JM  CONST_10  C1   C2   C3   C4   180.00   0.0  0
 3JM  CONST_11  C5   C4   C3   C10  180.00   0.0  0
 3JM  CONST_12  C1   C2   C7   C6   180.00   0.0  0
 3JM  CONST_13  H8   C5   C6   C7   180.00   0.0  0
 3JM  CONST_14  H9   C6   C5   C4   180.00   0.0  0
 3JM  CONST_15  H1   C7   C2   C3   180.00   0.0  0
 3JM  CONST_16  H7   O12  C10  C3   180.00   0.0  0
 3JM  CONST_17  H10  O8   C1   C2   180.00   0.0  0
 3JM  CONST_18  H2   O19  C15  O16    0.00   0.0  0
 3JM  Var_01    O9   C1   C2   C7   175.86  30.0  2
 3JM  Var_02    C5   C4   C13  C14  -86.11  30.0  2
 3JM  Var_03    O11  C10  C3   C4    86.63  30.0  2
 3JM  Var_04    C4   C13  C14  C15  178.74  30.0  1
 3JM  Var_05    C13  C14  C15  O19  177.65  30.0  3

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
 3JM  plan-1  C7   0.020
 3JM  plan-1  C13  0.020
 3JM  plan-1  C4   0.020
 3JM  plan-1  C3   0.020
 3JM  plan-1  C10  0.020
 3JM  plan-1  C5   0.020
 3JM  plan-1  C6   0.020
 3JM  plan-1  C2   0.020
 3JM  plan-1  C1   0.020
 3JM  plan-1  H1   0.020
 3JM  plan-1  H8   0.020
 3JM  plan-1  H9   0.020
 3JM  plan-2  O19  0.020
 3JM  plan-2  C15  0.020
 3JM  plan-2  O16  0.020
 3JM  plan-2  C14  0.020
 3JM  plan-2  H2   0.020
 3JM  plan-3  C3   0.020
 3JM  plan-3  C10  0.020
 3JM  plan-3  O12  0.020
 3JM  plan-3  O11  0.020
 3JM  plan-3  H7   0.020
 3JM  plan-4  C2   0.020
 3JM  plan-4  C1   0.020
 3JM  plan-4  O8   0.020
 3JM  plan-4  O9   0.020
 3JM  plan-4  H10  0.020

