# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 23:44:55 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  36  20  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  OH1   0  -0.595   0.8472  -3.1816   3.7614
 EDT  C5    C  C     0   0.529   0.8972  -1.9188   3.3513
 EDT  O19   O  O     0  -0.432   1.6491  -1.0977   3.8070
 EDT  C4    C  CH2   0  -0.420  -0.0964  -1.6769   2.2380
 EDT  N3    N  NT    0  -0.415  -0.1669  -0.2936   1.8496
 EDT  C2    C  CH2   0  -0.411  -0.9147   0.5095   2.7795
 EDT  C1    C  C     0   0.529  -0.5067   1.9635   2.7256
 EDT  O18   O  O     0  -0.428   0.4134   2.4094   2.0926
 EDT  O17   O  OH1   0  -0.597  -1.2984   2.7043   3.4955
 EDT  C6    C  CH2   0  -0.299  -0.5966  -0.1315   0.4697
 EDT  C7    C  CH2   0  -0.297   0.5791  -0.2668  -0.4873
 EDT  N8    N  NT    0  -0.414   0.1216  -0.3317  -1.8660
 EDT  C9    C  CH2   0  -0.413   1.0118   0.2993  -2.8019
 EDT  C10   C  C     0   0.531   0.8961   1.8059  -2.7703
 EDT  O16   O  OH1   0  -0.598   1.7954   2.3629  -3.5764
 EDT  O15   O  O     0  -0.428   0.1021   2.4351  -2.1224
 EDT  C11   C  CH2   0  -0.422  -0.2569  -1.6630  -2.2586
 EDT  C12   C  C     0   0.531  -1.3037  -1.6701  -3.3493
 EDT  O13   O  O     0  -0.432  -1.8383  -0.6958  -3.8100
 EDT  O14   O  OH1   0  -0.596  -1.5745  -2.9122  -3.7359
 EDT  H20   H  HOH1  0   0.483   1.5039  -3.3322   4.4577
 EDT  H041  H  HCH2  0   0.292   0.2408  -2.2766   1.3860
 EDT  H042  H  HCH2  0   0.262  -1.0683  -2.1059   2.5278
 EDT  H021  H  HCH2  0   0.258  -2.0048   0.4377   2.6429
 EDT  H022  H  HCH2  0   0.292  -0.7271   0.1748   3.8038
 EDT  H17   H  HOH1  0   0.482  -1.0102   3.6290   3.4757
 EDT  H061  H  HCH2  0   0.218  -1.4005  -0.8376   0.2104
 EDT  H062  H  HCH2  0   0.251  -1.0174   0.8636   0.3287
 EDT  H071  H  HCH2  0   0.251   1.2166   0.6069  -0.3518
 EDT  H072  H  HCH2  0   0.217   1.2043  -1.1357  -0.2289
 EDT  H091  H  HCH2  0   0.260   2.0677   0.0229  -2.6569
 EDT  H092  H  HCH2  0   0.292   0.7677  -0.0101  -3.8216
 EDT  H16   H  HOH1  0   0.482   1.7000   3.3268  -3.5643
 EDT  H111  H  HCH2  0   0.263   0.5914  -2.2895  -2.5769
 EDT  H112  H  HCH2  0   0.292  -0.6934  -2.1860  -1.4023
 EDT  H14   H  HOH1  0   0.483  -2.2600  -2.9057  -4.4205

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    single  1.329  0.020  1.329
 EDT  O20  H20   single  0.850  0.020  0.980
 EDT  C5   O19   double  1.203  0.020  1.203
 EDT  C5   C4    single  1.512  0.020  1.512
 EDT  C4   N3    single  1.439  0.020  1.439
 EDT  C4   H041  single  0.970  0.020  1.090
 EDT  C4   H042  single  0.970  0.020  1.090
 EDT  N3   C2    single  1.438  0.020  1.438
 EDT  N3   C6    single  1.454  0.020  1.454
 EDT  C2   C1    single  1.511  0.020  1.511
 EDT  C2   H021  single  0.970  0.020  1.090
 EDT  C2   H022  single  0.970  0.020  1.090
 EDT  C1   O18   double  1.203  0.020  1.203
 EDT  C1   O17   single  1.330  0.020  1.330
 EDT  O17  H17   single  0.850  0.020  0.980
 EDT  C6   C7    single  1.522  0.020  1.522
 EDT  C6   H061  single  0.970  0.020  1.090
 EDT  C6   H062  single  0.970  0.020  1.090
 EDT  C7   N8    single  1.454  0.020  1.454
 EDT  C7   H071  single  0.970  0.020  1.090
 EDT  C7   H072  single  0.970  0.020  1.090
 EDT  N8   C9    single  1.438  0.020  1.438
 EDT  N8   C11   single  1.439  0.020  1.439
 EDT  C9   C10   single  1.511  0.020  1.511
 EDT  C9   H091  single  0.970  0.020  1.090
 EDT  C9   H092  single  0.970  0.020  1.090
 EDT  C10  O16   single  1.330  0.020  1.330
 EDT  C10  O15   double  1.203  0.020  1.203
 EDT  O16  H16   single  0.850  0.020  0.980
 EDT  C11  C12   single  1.512  0.020  1.512
 EDT  C11  H111  single  0.970  0.020  1.090
 EDT  C11  H112  single  0.970  0.020  1.090
 EDT  C12  O13   double  1.203  0.020  1.203
 EDT  C12  O14   single  1.329  0.020  1.329
 EDT  O14  H14   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
 EDT  H20   O20  C5    110.13  3.000
 EDT  C4    C5   O19   125.49  3.000
 EDT  C4    C5   O20   110.77  3.000
 EDT  O19   C5   O20   123.73  3.000
 EDT  H042  C4   H041  105.27  3.000
 EDT  H042  C4   N3    113.73  3.000
 EDT  H041  C4   N3    109.37  3.000
 EDT  H042  C4   C5    108.90  3.000
 EDT  H041  C4   C5    106.44  3.000
 EDT  N3    C4   C5    112.64  3.000
 EDT  C6    N3   C2    113.42  3.000
 EDT  C6    N3   C4    112.20  3.000
 EDT  C2    N3   C4    112.82  3.000
 EDT  H022  C2   H021  105.43  3.000
 EDT  H022  C2   C1    106.35  3.000
 EDT  H021  C2   C1    109.01  3.000
 EDT  H022  C2   N3    110.21  3.000
 EDT  H021  C2   N3    113.47  3.000
 EDT  C1    C2   N3    111.95  3.000
 EDT  O17   C1   O18   123.62  3.000
 EDT  O17   C1   C2    110.77  3.000
 EDT  O18   C1   C2    125.61  3.000
 EDT  H17   O17  C1    110.05  3.000
 EDT  H062  C6   H061  105.86  3.000
 EDT  H062  C6   C7    107.35  3.000
 EDT  H061  C6   C7    111.03  3.000
 EDT  H062  C6   N3    109.80  3.000
 EDT  H061  C6   N3    111.57  3.000
 EDT  C7    C6   N3    111.01  3.000
 EDT  H072  C7   H071  105.74  3.000
 EDT  H072  C7   N8    111.47  3.000
 EDT  H071  C7   N8    109.73  3.000
 EDT  H072  C7   C6    111.17  3.000
 EDT  H071  C7   C6    107.60  3.000
 EDT  N8    C7   C6    110.92  3.000
 EDT  C11   N8   C9    113.04  3.000
 EDT  C11   N8   C7    112.51  3.000
 EDT  C9    N8   C7    113.76  3.000
 EDT  H092  C9   H091  105.43  3.000
 EDT  H092  C9   C10   106.53  3.000
 EDT  H091  C9   C10   108.72  3.000
 EDT  H092  C9   N8    110.17  3.000
 EDT  H091  C9   N8    113.45  3.000
 EDT  C10   C9   N8    112.11  3.000
 EDT  O15   C10  O16   123.63  3.000
 EDT  O15   C10  C9    125.69  3.000
 EDT  O16   C10  C9    110.67  3.000
 EDT  H16   O16  C10   110.03  3.000
 EDT  H112  C11  H111  105.15  3.000
 EDT  H112  C11  C12   106.62  3.000
 EDT  H111  C11  C12   108.79  3.000
 EDT  H112  C11  N8    109.49  3.000
 EDT  H111  C11  N8    113.74  3.000
 EDT  C12   C11  N8    112.54  3.000
 EDT  O14   C12  O13   123.71  3.000
 EDT  O14   C12  C11   110.82  3.000
 EDT  O13   C12  C11   125.46  3.000
 EDT  H14   O14  C12   110.10  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  CONST_01  H20  O20  C5   O19    0.00   0.0  0
 EDT  CONST_02  H17  O17  C1   C2   180.00   0.0  0
 EDT  CONST_03  H16  O16  C10  C9   180.00   0.0  0
 EDT  CONST_04  H14  O14  C12  C11  180.00   0.0  0
 EDT  Var_01    N3   C4   C5   O20  174.46  30.0  3
 EDT  Var_02    C2   N3   C4   C5   -76.79  30.0  3
 EDT  Var_03    C1   C2   N3   C4   155.30  30.0  3
 EDT  Var_04    C7   C6   N3   C4   -84.09  30.0  3
 EDT  Var_05    O18  C1   C2   N3    -6.90  30.0  3
 EDT  Var_06    N8   C7   C6   N3   170.34  30.0  3
 EDT  Var_07    C9   N8   C7   C6   145.54  30.0  3
 EDT  Var_08    C10  C9   N8   C7   -76.92  30.0  3
 EDT  Var_09    C12  C11  N8   C7   152.29  30.0  3
 EDT  Var_10    O16  C10  C9   N8   175.64  30.0  3
 EDT  Var_11    O13  C12  C11  N8    -3.95  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-1  H20  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-2  H17  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-3  H16  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
 EDT  plan-4  H14  0.020

