# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 21:22:52 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  19  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  -0.397   0.0127  -0.1679  -0.0235
 NTA  C6    C  CH2    0  -0.452   1.3922  -0.5830   0.0965
 NTA  C10   C  CH2    0  -0.439  -0.5358  -0.5801  -1.2940
 NTA  C2    C  CH2    0  -0.418  -0.7790  -0.6710   1.0742
 NTA  C7    C  C      0   0.402   2.1929   0.0322   1.2589
 NTA  O8    O  OC    -1  -0.772   3.2869  -0.5285   1.4951
 NTA  O9    O  O      0  -0.607   1.7347   1.0302   1.8434
 NTA  C3    C  C      0   0.393  -2.1813  -0.0584   1.2478
 NTA  C11   C  C      0   0.384   0.0082   0.1384  -2.5432
 NTA  O12   O  OC    -1  -0.733  -0.3089  -0.3890  -3.6332
 NTA  O13   O  O      0  -0.533   0.6700   1.1823  -2.3992
 NTA  O4    O  OC    -1  -0.710  -2.9317  -0.6864   2.0289
 NTA  O5    O  O      0  -0.625  -2.4605   0.9931   0.6454
 NTA  H61   H  HCH2   0   0.218   1.9151  -0.2978  -0.8209
 NTA  H62   H  HCH2   0   0.295   1.4900  -1.6831   0.1650
 NTA  H101  H  HCH2   0   0.289  -0.4263  -1.6705  -1.4489
 NTA  H102  H  HCH2   0   0.233  -1.6128  -0.3958  -1.2816
 NTA  H21   H  HCH2   0   0.189  -0.8888  -1.7717   1.0382
 NTA  H22   H  HCH2   0   0.283  -0.2424  -0.4633   2.0039

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  1.446  0.020  1.446
 NTA  N1   C10   single  1.444  0.020  1.444
 NTA  N1   C2    single  1.444  0.020  1.444
 NTA  C6   C7    single  1.540  0.020  1.540
 NTA  C6   H61   single  0.970  0.020  1.090
 NTA  C6   H62   single  0.970  0.020  1.090
 NTA  C10  C11   single  1.540  0.020  1.540
 NTA  C10  H101  single  0.970  0.020  1.090
 NTA  C10  H102  single  0.970  0.020  1.090
 NTA  C2   C3    single  1.540  0.020  1.540
 NTA  C2   H21   single  0.970  0.020  1.090
 NTA  C2   H22   single  0.970  0.020  1.090
 NTA  C7   O8    deloc   1.252  0.020  1.252
 NTA  C7   O9    deloc   1.244  0.020  1.244
 NTA  C3   O4    deloc   1.252  0.020  1.252
 NTA  C3   O5    deloc   1.244  0.020  1.244
 NTA  C11  O12   deloc   1.252  0.020  1.252
 NTA  C11  O13   deloc   1.244  0.020  1.244

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   111.17  3.000
 NTA  C2    N1   C6    111.10  3.000
 NTA  C10   N1   C6    110.71  3.000
 NTA  H62   C6   H61   105.59  3.000
 NTA  H62   C6   C7    107.73  3.000
 NTA  H61   C6   C7    106.29  3.000
 NTA  H62   C6   N1    112.02  3.000
 NTA  H61   C6   N1    108.16  3.000
 NTA  C7    C6   N1    116.37  3.000
 NTA  H102  C10  H101  105.38  3.000
 NTA  H102  C10  C11   106.18  3.000
 NTA  H101  C10  C11   108.12  3.000
 NTA  H102  C10  N1    108.44  3.000
 NTA  H101  C10  N1    111.52  3.000
 NTA  C11   C10  N1    116.50  3.000
 NTA  H22   C2   H21   105.38  3.000
 NTA  H22   C2   C3    105.99  3.000
 NTA  H21   C2   C3    108.00  3.000
 NTA  H22   C2   N1    108.13  3.000
 NTA  H21   C2   N1    112.09  3.000
 NTA  C3    C2   N1    116.51  3.000
 NTA  O9    C7   O8    126.34  3.000
 NTA  O9    C7   C6    118.93  3.000
 NTA  O8    C7   C6    114.70  3.000
 NTA  O5    C3   O4    126.28  3.000
 NTA  O5    C3   C2    119.09  3.000
 NTA  O4    C3   C2    114.61  3.000
 NTA  O13   C11  O12   126.08  3.000
 NTA  O13   C11  C10   119.03  3.000
 NTA  O12   C11  C10   114.85  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  Var_01  O8   C7   C6   N1   166.86  30.0  3
 NTA  Var_02  O12  C11  C10  N1   168.31  30.0  3
 NTA  Var_03  O4   C3   C2   N1   166.71  30.0  3
 NTA  Var_04  C11  C10  N1   C6   -69.47  30.0  3
 NTA  Var_05  C3   C2   N1   C6   166.88  30.0  3
 NTA  Var_06  C7   C6   N1   C10  167.70  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-2  C2   0.020
 NTA  plan-2  C3   0.020
 NTA  plan-2  O4   0.020
 NTA  plan-2  O5   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

