# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 15:12:35 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 4-[(S)-amino(carboxy)methyl]benzene-1,2-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](C(O)=O)c1ccc(C(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
 HVG  HVG  '4-[(S)-amino(carboxy)methyl]benzene-1,2-dicarboxylic acid'  ligand  26  17  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HVG
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
 HVG  C7   C  C     0   0.467   2.7965   1.2310   0.4567
 HVG  C6   C  CR6   0   0.143  -1.2731   0.2430  -0.4568
 HVG  C1   C  CR16  0  -0.246   0.4117   1.8069   0.2671
 HVG  C5   C  CR6   0  -0.021   1.0257  -0.4682  -0.2091
 HVG  C4   C  CR6   0  -0.021   1.3872   0.8246   0.1778
 HVG  C3   C  CR16  0  -0.319  -0.2993  -0.7452  -0.5249
 HVG  C2   C  CR16  0  -0.286  -0.9062   1.5199  -0.0528
 HVG  C9   C  C     0   0.551  -3.4642  -0.3292   0.4941
 HVG  C10  C  CH1   0  -0.292  -2.7203  -0.0788  -0.8076
 HVG  N11  N  NH2   0  -0.773  -3.4261   0.9094  -1.5830
 HVG  O12  O  O     0  -0.427   3.1426   1.7649   1.4788
 HVG  O13  O  OH1   0  -0.584   1.7476  -2.5723  -0.9488
 HVG  O15  O  OH1   0  -0.581   3.5838   1.0207  -0.5845
 HVG  O16  O  O     0  -0.431   2.9864  -1.5299   0.5897
 HVG  O17  O  OH1   0  -0.583  -3.0660  -1.4512   1.0725
 HVG  H1   H  HCR6  0   0.281   0.6815   2.8114   0.5647
 HVG  H2   H  HCR6  0   0.277  -0.5870  -1.7474  -0.8154
 HVG  H3   H  HCR6  0   0.267  -1.6421   2.3117   0.0114
 HVG  H4   H  HCH1  0   0.305  -2.7208  -1.0169  -1.3707
 HVG  H5   H  HNH2  0   0.357  -3.5254   1.7794  -1.0767
 HVG  H6   H  HNH2  0   0.363  -2.9078   1.1145  -2.4270
 HVG  H8   H  HOH1  0   0.493   2.3897  -3.2882  -0.8244
 HVG  H9   H  HOH1  0   0.489   4.4930   1.2873  -0.3782
 HVG  H10  H  HOH1  0   0.486  -3.5165  -1.5701   1.9226
 HVG  C8   C  C     0   0.512   2.0310  -1.5612  -0.1462
 HVG  O14  O  O     0  -0.428  -4.2867   0.4163   0.9581

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
 HVG  N11  C10  single    1.441  0.020  1.441
 HVG  O14  C9   double    1.203  0.020  1.203
 HVG  C10  C9   single    1.520  0.020  1.520
 HVG  C10  C6   single    1.523  0.020  1.523
 HVG  C9   O17  single    1.324  0.020  1.324
 HVG  C3   C6   aromatic  1.389  0.020  1.389
 HVG  C3   C5   aromatic  1.390  0.020  1.390
 HVG  C6   C2   aromatic  1.389  0.020  1.389
 HVG  O16  C8   double    1.206  0.020  1.206
 HVG  C8   C5   single    1.486  0.020  1.486
 HVG  C8   O13  single    1.322  0.020  1.322
 HVG  C5   C4   aromatic  1.397  0.020  1.397
 HVG  C2   C1   aromatic  1.386  0.020  1.386
 HVG  C4   C1   aromatic  1.387  0.020  1.387
 HVG  C4   C7   single    1.493  0.020  1.493
 HVG  C7   O12  double    1.204  0.020  1.204
 HVG  C7   O15  single    1.322  0.020  1.322
 HVG  C1   H1   single    0.930  0.020  1.080
 HVG  C3   H2   single    0.930  0.020  1.080
 HVG  C2   H3   single    0.930  0.020  1.080
 HVG  C10  H4   single    0.970  0.020  1.090
 HVG  N11  H5   single    0.890  0.020  1.040
 HVG  N11  H6   single    0.890  0.020  1.040
 HVG  O13  H8   single    0.850  0.020  0.980
 HVG  O15  H9   single    0.850  0.020  0.980
 HVG  O17  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
 HVG  O15  C7   O12  124.61  3.000
 HVG  O15  C7   C4   111.81  3.000
 HVG  O12  C7   C4   123.41  3.000
 HVG  C10  C6   C2   120.82  3.000
 HVG  C2   C6   C3   118.89  3.000
 HVG  C10  C6   C3   120.29  3.000
 HVG  H1   C1   C2   119.53  3.000
 HVG  H1   C1   C4   119.99  3.000
 HVG  C2   C1   C4   120.47  3.000
 HVG  C8   C5   C3   120.51  3.000
 HVG  C8   C5   C4   119.59  3.000
 HVG  C3   C5   C4   119.61  3.000
 HVG  C5   C4   C1   119.42  3.000
 HVG  C1   C4   C7   117.32  3.000
 HVG  C5   C4   C7   123.22  3.000
 HVG  H2   C3   C5   119.93  3.000
 HVG  H2   C3   C6   119.05  3.000
 HVG  C5   C3   C6   121.02  3.000
 HVG  H3   C2   C1   118.75  3.000
 HVG  H3   C2   C6   120.67  3.000
 HVG  C1   C2   C6   120.58  3.000
 HVG  O17  C9   O14  124.22  3.000
 HVG  O17  C9   C10  111.50  3.000
 HVG  O14  C9   C10  124.25  3.000
 HVG  H4   C10  N11  108.11  3.000
 HVG  H4   C10  C9   107.42  3.000
 HVG  N11  C10  C9   109.52  3.000
 HVG  H4   C10  C6   107.46  3.000
 HVG  C9   C10  C6   107.61  3.000
 HVG  N11  C10  C6   116.38  3.000
 HVG  H6   N11  H5   107.07  3.000
 HVG  H6   N11  C10  109.70  3.000
 HVG  H5   N11  C10  111.63  3.000
 HVG  H8   O13  C8   110.18  3.000
 HVG  H9   O15  C7   110.31  3.000
 HVG  H10  O17  C9   110.33  3.000
 HVG  O16  C8   O13  124.06  3.000
 HVG  O13  C8   C5   113.07  3.000
 HVG  O16  C8   C5   122.84  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
 HVG  CONST_01  C4   C5   C3  C6     0.00   0.0  0
 HVG  CONST_02  C4   C1   C2  C6     0.00   0.0  0
 HVG  CONST_03  C3   C6   C2  C1     0.00   0.0  0
 HVG  CONST_04  C3   C5   C4  C1     0.00   0.0  0
 HVG  CONST_05  C2   C6   C3  C5     0.00   0.0  0
 HVG  CONST_06  C2   C1   C4  C5     0.00   0.0  0
 HVG  CONST_07  C3   C5   C4  C7   180.00   0.0  0
 HVG  CONST_08  C2   C1   C4  C7   180.00   0.0  0
 HVG  CONST_09  C8   C5   C3  C6   180.00   0.0  0
 HVG  CONST_10  C10  C6   C2  C1   180.00   0.0  0
 HVG  CONST_11  C8   C5   C4  C1   180.00   0.0  0
 HVG  CONST_12  C10  C6   C3  C5   180.00   0.0  0
 HVG  CONST_13  H1   C1   C2  C6   180.00   0.0  0
 HVG  CONST_14  H2   C3   C5  C4   180.00   0.0  0
 HVG  CONST_15  H3   C2   C1  C4   180.00   0.0  0
 HVG  CONST_16  H8   O13  C8  C5   180.00   0.0  0
 HVG  CONST_17  H9   O15  C7  C4   180.00   0.0  0
 HVG  CONST_18  H10  O17  C9  C10  180.00   0.0  0
 HVG  Var_01    O12  C7   C4  C1    55.57  30.0  2
 HVG  Var_02    O16  C8   C5  C4    24.33  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 HVG  chir_01  C10  N11  C9  C6  positiv

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
 HVG  plan-1  C7   0.020
 HVG  plan-1  C6   0.020
 HVG  plan-1  C1   0.020
 HVG  plan-1  C5   0.020
 HVG  plan-1  C4   0.020
 HVG  plan-1  C3   0.020
 HVG  plan-1  C2   0.020
 HVG  plan-1  C10  0.020
 HVG  plan-1  H1   0.020
 HVG  plan-1  H2   0.020
 HVG  plan-1  H3   0.020
 HVG  plan-1  C8   0.020
 HVG  plan-2  C7   0.020
 HVG  plan-2  C4   0.020
 HVG  plan-2  O12  0.020
 HVG  plan-2  O15  0.020
 HVG  plan-2  H9   0.020
 HVG  plan-3  C9   0.020
 HVG  plan-3  C10  0.020
 HVG  plan-3  O17  0.020
 HVG  plan-3  H10  0.020
 HVG  plan-3  O14  0.020
 HVG  plan-4  C5   0.020
 HVG  plan-4  O13  0.020
 HVG  plan-4  O16  0.020
 HVG  plan-4  H8   0.020
 HVG  plan-4  C8   0.020

