# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 23:57:37 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CN(CCN(CC(O)=O)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
 EDT  EDT  '2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid'  ligand  32  20  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EDT
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
 EDT  O20   O  OC    -1  -0.633   0.5329  -3.3147   3.5989
 EDT  C5    C  C      0   0.385   0.7587  -2.1289   3.2737
 EDT  O19   O  O      0  -0.603   1.5880  -1.3628   3.7953
 EDT  C4    C  CH2    0  -0.415  -0.0618  -1.6258   2.0707
 EDT  N3    N  NT     0  -0.398  -0.0696  -0.1984   1.8408
 EDT  C2    C  CH2    0  -0.408  -0.8312   0.4937   2.8526
 EDT  C1    C  C      0   0.380  -0.6637   2.0248   2.8877
 EDT  O18   O  O      0  -0.597   0.2814   2.5377   2.2634
 EDT  O17   O  OC    -1  -0.637  -1.5029   2.6272   3.5940
 EDT  C6    C  CH2    0  -0.281  -0.5462   0.0913   0.4999
 EDT  C7    C  CH2    0  -0.278   0.5682  -0.0200  -0.5361
 EDT  N8    N  NT     0  -0.401   0.0509  -0.2215  -1.8794
 EDT  C9    C  CH2    0  -0.411   0.9614   0.2633  -2.8901
 EDT  C10   C  C      0   0.383   1.1177   1.7920  -2.9908
 EDT  O16   O  OC    -1  -0.638   2.0232   2.1700  -3.7672
 EDT  O15   O  O      0  -0.597   0.3488   2.5215  -2.3409
 EDT  C11   C  CH2    0  -0.419  -0.2585  -1.6195  -2.0875
 EDT  C12   C  C      0   0.387  -1.1677  -1.9636  -3.2815
 EDT  O13   O  O      0  -0.602  -1.7461  -1.0434  -3.8852
 EDT  O14   O  OC    -1  -0.634  -1.2666  -3.1875  -3.5179
 EDT  H041  H  HCH2   0   0.228   0.3646  -2.1149   1.1863
 EDT  H042  H  HCH2   0   0.174  -1.0868  -2.0323   2.1533
 EDT  H021  H  HCH2   0   0.168  -1.9109   0.2624   2.7887
 EDT  H022  H  HCH2   0   0.231  -0.5121   0.1265   3.8325
 EDT  H061  H  HCH2   0   0.178  -1.3954  -0.5599   0.2261
 EDT  H062  H  HCH2   0   0.228  -0.9250   1.1117   0.4571
 EDT  H071  H  HCH2   0   0.229   1.1382   0.9072  -0.4981
 EDT  H072  H  HCH2   0   0.175   1.2754  -0.8228  -0.2596
 EDT  H091  H  HCH2   0   0.170   1.9710  -0.1755  -2.7793
 EDT  H092  H  HCH2   0   0.232   0.6025  -0.0759  -3.8650
 EDT  H111  H  HCH2   0   0.177   0.6586  -2.2336  -2.1611
 EDT  H112  H  HCH2   0   0.229  -0.7719  -1.9984  -1.1961

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
 EDT  O20  C5    deloc   1.250  0.020  1.250
 EDT  C5   O19   deloc   1.244  0.020  1.244
 EDT  C5   C4    single  1.541  0.020  1.541
 EDT  C4   N3    single  1.446  0.020  1.446
 EDT  C4   H041  single  0.970  0.020  1.090
 EDT  C4   H042  single  0.970  0.020  1.090
 EDT  N3   C2    single  1.443  0.020  1.443
 EDT  N3   C6    single  1.452  0.020  1.452
 EDT  C2   C1    single  1.541  0.020  1.541
 EDT  C2   H021  single  0.970  0.020  1.090
 EDT  C2   H022  single  0.970  0.020  1.090
 EDT  C1   O18   deloc   1.243  0.020  1.243
 EDT  C1   O17   deloc   1.251  0.020  1.251
 EDT  C6   C7    single  1.526  0.020  1.526
 EDT  C6   H061  single  0.970  0.020  1.090
 EDT  C6   H062  single  0.970  0.020  1.090
 EDT  C7   N8    single  1.453  0.020  1.453
 EDT  C7   H071  single  0.970  0.020  1.090
 EDT  C7   H072  single  0.970  0.020  1.090
 EDT  N8   C9    single  1.444  0.020  1.444
 EDT  N8   C11   single  1.447  0.020  1.447
 EDT  C9   C10   single  1.540  0.020  1.540
 EDT  C9   H091  single  0.970  0.020  1.090
 EDT  C9   H092  single  0.970  0.020  1.090
 EDT  C10  O16   deloc   1.251  0.020  1.251
 EDT  C10  O15   deloc   1.243  0.020  1.243
 EDT  C11  C12   single  1.540  0.020  1.540
 EDT  C11  H111  single  0.970  0.020  1.090
 EDT  C11  H112  single  0.970  0.020  1.090
 EDT  C12  O13   deloc   1.243  0.020  1.243
 EDT  C12  O14   deloc   1.250  0.020  1.250

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
 EDT  C4    C5   O19   118.78  3.000
 EDT  C4    C5   O20   114.63  3.000
 EDT  O19   C5   O20   126.56  3.000
 EDT  H042  C4   H041  104.88  3.000
 EDT  H042  C4   N3    111.70  3.000
 EDT  H041  C4   N3    108.30  3.000
 EDT  H042  C4   C5    108.38  3.000
 EDT  H041  C4   C5    106.07  3.000
 EDT  N3    C4   C5    116.71  3.000
 EDT  C6    N3   C2    112.24  3.000
 EDT  C6    N3   C4    110.22  3.000
 EDT  C2    N3   C4    111.39  3.000
 EDT  H022  C2   H021  105.45  3.000
 EDT  H022  C2   C1    106.35  3.000
 EDT  H021  C2   C1    108.38  3.000
 EDT  H022  C2   N3    108.24  3.000
 EDT  H021  C2   N3    111.98  3.000
 EDT  C1    C2   N3    115.79  3.000
 EDT  O17   C1   O18   126.48  3.000
 EDT  O17   C1   C2    114.72  3.000
 EDT  O18   C1   C2    118.76  3.000
 EDT  H062  C6   H061  105.97  3.000
 EDT  H062  C6   C7    107.20  3.000
 EDT  H061  C6   C7    110.50  3.000
 EDT  H062  C6   N3    109.72  3.000
 EDT  H061  C6   N3    111.32  3.000
 EDT  C7    C6   N3    111.88  3.000
 EDT  H072  C7   H071  105.95  3.000
 EDT  H072  C7   N8    111.00  3.000
 EDT  H071  C7   N8    109.67  3.000
 EDT  H072  C7   C6    110.52  3.000
 EDT  H071  C7   C6    107.25  3.000
 EDT  N8    C7   C6    112.20  3.000
 EDT  C11   N8   C9    111.01  3.000
 EDT  C11   N8   C7    110.06  3.000
 EDT  C9    N8   C7    112.08  3.000
 EDT  H092  C9   H091  105.42  3.000
 EDT  H092  C9   C10   106.45  3.000
 EDT  H091  C9   C10   107.92  3.000
 EDT  H092  C9   N8    108.25  3.000
 EDT  H091  C9   N8    111.84  3.000
 EDT  C10   C9   N8    116.29  3.000
 EDT  O15   C10  O16   126.49  3.000
 EDT  O15   C10  C9    119.05  3.000
 EDT  O16   C10  C9    114.45  3.000
 EDT  H112  C11  H111  104.51  3.000
 EDT  H112  C11  C12   106.07  3.000
 EDT  H111  C11  C12   108.30  3.000
 EDT  H112  C11  N8    108.49  3.000
 EDT  H111  C11  N8    111.63  3.000
 EDT  C12   C11  N8    116.99  3.000
 EDT  O14   C12  O13   126.57  3.000
 EDT  O14   C12  C11   114.34  3.000
 EDT  O13   C12  C11   119.06  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
 EDT  Var_01  N3   C4   C5   O20  166.48  30.0  3
 EDT  Var_02  C2   N3   C4   C5   -70.79  30.0  3
 EDT  Var_03  C1   C2   N3   C4   167.43  30.0  3
 EDT  Var_04  C7   C6   N3   C4   -83.62  30.0  3
 EDT  Var_05  O18  C1   C2   N3   -14.33  30.0  3
 EDT  Var_06  N8   C7   C6   N3   158.91  30.0  3
 EDT  Var_07  C9   N8   C7   C6   153.72  30.0  3
 EDT  Var_08  C10  C9   N8   C7   -70.31  30.0  3
 EDT  Var_09  C12  C11  N8   C7   163.40  30.0  3
 EDT  Var_10  O16  C10  C9   N8   172.21  30.0  3
 EDT  Var_11  O13  C12  C11  N8   -10.33  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
 EDT  plan-1  O20  0.020
 EDT  plan-1  C5   0.020
 EDT  plan-1  O19  0.020
 EDT  plan-1  C4   0.020
 EDT  plan-2  C2   0.020
 EDT  plan-2  C1   0.020
 EDT  plan-2  O18  0.020
 EDT  plan-2  O17  0.020
 EDT  plan-3  C9   0.020
 EDT  plan-3  C10  0.020
 EDT  plan-3  O16  0.020
 EDT  plan-3  O15  0.020
 EDT  plan-4  C11  0.020
 EDT  plan-4  C12  0.020
 EDT  plan-4  O13  0.020
 EDT  plan-4  O14  0.020

