# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 18 12:30:12 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 2,2',2''-nitrilotriacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CN(CC(O)=O)CC(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
 NTA  NTA  '2,2',2''-nitrilotriacetic acid'  ligand  22  13  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NTA
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
 NTA  N1    N  NT    0  -0.406   0.0108  -0.3810  -0.0467
 NTA  C6    C  CH2   0  -0.417   1.3893  -0.7317   0.1736
 NTA  C10   C  CH2   0  -0.415  -0.4679  -0.7461  -1.3535
 NTA  C2    C  CH2   0  -0.420  -0.8606  -0.8103   1.0159
 NTA  C7    C  C     0   0.533   2.0513   0.1714   1.1887
 NTA  O8    O  OH1   0  -0.596   3.3114  -0.1964   1.3936
 NTA  O9    O  O     0  -0.431   1.5273   1.1005   1.7449
 NTA  C3    C  C     0   0.535  -2.0530   0.1034   1.1802
 NTA  C11   C  C     0   0.533   0.0124   0.2037  -2.4261
 NTA  O12   O  OH1   0  -0.596  -0.4100  -0.1884  -3.6234
 NTA  O13   O  O     0  -0.432   0.6801   1.1871  -2.2420
 NTA  O4    O  OH1   0  -0.596  -2.8369  -0.3197   2.1663
 NTA  O5    O  O     0  -0.432  -2.2793   1.0834   0.5207
 NTA  H61   H  HCH2  0   0.297   1.9551  -0.6296  -0.7552
 NTA  H62   H  HCH2  0   0.266   1.5330  -1.7769   0.4879
 NTA  H101  H  HCH2  0   0.265  -0.2053  -1.7741  -1.6477
 NTA  H102  H  HCH2  0   0.297  -1.5598  -0.7100  -1.3720
 NTA  H21   H  HCH2  0   0.268  -1.2251  -1.8423   0.8961
 NTA  H22   H  HCH2  0   0.297  -0.3217  -0.8052   1.9657
 NTA  HO8   H  HOH1  0   0.483   3.7285   0.3887   2.0433
 NTA  HO12  H  HOH1  0   0.483  -0.1178   0.4386  -4.3016
 NTA  HO4   H  HOH1  0   0.483  -3.5919   0.2782   2.2707

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
 NTA  N1   C6    single  1.439  0.020  1.439
 NTA  N1   C10   single  1.439  0.020  1.439
 NTA  N1   C2    single  1.440  0.020  1.440
 NTA  C6   C7    single  1.511  0.020  1.511
 NTA  C6   H61   single  0.970  0.020  1.090
 NTA  C6   H62   single  0.970  0.020  1.090
 NTA  C10  C11   single  1.511  0.020  1.511
 NTA  C10  H101  single  0.970  0.020  1.090
 NTA  C10  H102  single  0.970  0.020  1.090
 NTA  C2   C3    single  1.511  0.020  1.511
 NTA  C2   H21   single  0.970  0.020  1.090
 NTA  C2   H22   single  0.970  0.020  1.090
 NTA  C7   O8    single  1.329  0.020  1.329
 NTA  C7   O9    double  1.203  0.020  1.203
 NTA  O8   HO8   single  0.850  0.020  0.980
 NTA  C3   O4    single  1.329  0.020  1.329
 NTA  C3   O5    double  1.203  0.020  1.203
 NTA  C11  O12   single  1.329  0.020  1.329
 NTA  C11  O13   double  1.203  0.020  1.203
 NTA  O12  HO12  single  0.850  0.020  0.980
 NTA  O4   HO4   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
 NTA  C2    N1   C10   113.16  3.000
 NTA  C2    N1   C6    113.21  3.000
 NTA  C10   N1   C6    113.32  3.000
 NTA  H62   C6   H61   105.30  3.000
 NTA  H62   C6   C7    108.57  3.000
 NTA  H61   C6   C7    106.76  3.000
 NTA  H62   C6   N1    113.58  3.000
 NTA  H61   C6   N1    110.07  3.000
 NTA  C7    C6   N1    112.13  3.000
 NTA  H102  C10  H101  105.35  3.000
 NTA  H102  C10  C11   106.55  3.000
 NTA  H101  C10  C11   108.74  3.000
 NTA  H102  C10  N1    109.85  3.000
 NTA  H101  C10  N1    113.59  3.000
 NTA  C11   C10  N1    112.30  3.000
 NTA  H22   C2   H21   105.21  3.000
 NTA  H22   C2   C3    106.97  3.000
 NTA  H21   C2   C3    108.50  3.000
 NTA  H22   C2   N1    109.99  3.000
 NTA  H21   C2   N1    113.55  3.000
 NTA  C3    C2   N1    112.18  3.000
 NTA  O9    C7   O8    123.76  3.000
 NTA  O9    C7   C6    125.54  3.000
 NTA  O8    C7   C6    110.71  3.000
 NTA  HO8   O8   C7    110.16  3.000
 NTA  O5    C3   O4    123.73  3.000
 NTA  O5    C3   C2    125.56  3.000
 NTA  O4    C3   C2    110.71  3.000
 NTA  O13   C11  O12   123.75  3.000
 NTA  O13   C11  C10   125.57  3.000
 NTA  O12   C11  C10   110.68  3.000
 NTA  HO12  O12  C11   110.12  3.000
 NTA  HO4   O4   C3    110.07  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
 NTA  CONST_01  HO8   O8   C7   C6   180.00   0.0  0
 NTA  CONST_02  HO12  O12  C11  C10  180.00   0.0  0
 NTA  CONST_03  HO4   O4   C3   C2   180.00   0.0  0
 NTA  Var_01    O8    C7   C6   N1   178.52  30.0  3
 NTA  Var_02    O12   C11  C10  N1   177.89  30.0  3
 NTA  Var_03    O4    C3   C2   N1   179.95  30.0  3
 NTA  Var_04    C11   C10  N1   C6   -76.88  30.0  3
 NTA  Var_05    C3    C2   N1   C6   150.07  30.0  3
 NTA  Var_06    C7    C6   N1   C10  153.04  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
 NTA  plan-1  C6    0.020
 NTA  plan-1  C7    0.020
 NTA  plan-1  O8    0.020
 NTA  plan-1  O9    0.020
 NTA  plan-1  HO8   0.020
 NTA  plan-2  C2    0.020
 NTA  plan-2  C3    0.020
 NTA  plan-2  O4    0.020
 NTA  plan-2  O5    0.020
 NTA  plan-2  HO4   0.020
 NTA  plan-3  C10   0.020
 NTA  plan-3  C11   0.020
 NTA  plan-3  O12   0.020
 NTA  plan-3  O13   0.020
 NTA  plan-3  HO12  0.020

