# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 17:56:55 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: 2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=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
 MHA  MHA  '2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid'  ligand  21  13  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MHA
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
 MHA  N1    N  NT     0  -0.390   0.0264  -0.1274  -0.0610
 MHA  C1    C  CH2    0  -0.416  -0.6201  -0.5894  -1.2714
 MHA  C2    C  C      0   0.384  -0.2116   0.1150  -2.5796
 MHA  O1    O  OC    -1  -0.630  -0.6373  -0.4330  -3.6188
 MHA  O2    O  O      0  -0.599   0.4608   1.1598  -2.5143
 MHA  C3    C  CH2    0  -0.413  -0.6184  -0.6718   1.1157
 MHA  C4    C  C      0   0.388  -2.0338  -0.1465   1.4286
 MHA  O3    O  OC    -1  -0.631  -2.6432  -0.7961   2.3051
 MHA  O4    O  O      0  -0.599  -2.4416   0.8699   0.8401
 MHA  C5    C  CH2    0  -0.387   1.4267  -0.4598  -0.0725
 MHA  C6    C  C      0   0.479   2.2289   0.2817   0.9842
 MHA  O5    O  O      0  -0.489   1.9460   1.4056   1.3690
 MHA  N2    N  NH2    0  -0.803   3.3072  -0.3893   1.4223
 MHA  HC11  H  HCH2   0   0.175  -0.4952  -1.6792  -1.4100
 MHA  HC12  H  HCH2   0   0.243  -1.6946  -0.4281  -1.1600
 MHA  HC31  H  HCH2   0   0.179  -0.6565  -1.7759   1.0878
 MHA  HC32  H  HCH2   0   0.236  -0.0112  -0.4288   1.9945
 MHA  HC51  H  HCH2   0   0.277   1.8565  -0.1605  -1.0316
 MHA  HC52  H  HCH2   0   0.199   1.6082  -1.5460   0.0215
 MHA  HN21  H  HNH2   0   0.396   3.9621   0.0444   2.0522
 MHA  HN22  H  HNH2   0   0.403   3.5181  -1.3185   1.1029

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
 MHA  N1  C1    single  1.448  0.020  1.448
 MHA  N1  C3    single  1.448  0.020  1.448
 MHA  N1  C5    single  1.439  0.020  1.439
 MHA  C1  C2    single  1.541  0.020  1.541
 MHA  C1  HC11  single  0.970  0.020  1.090
 MHA  C1  HC12  single  0.970  0.020  1.090
 MHA  C2  O1    deloc   1.250  0.020  1.250
 MHA  C2  O2    deloc   1.244  0.020  1.244
 MHA  C3  C4    single  1.542  0.020  1.542
 MHA  C3  HC31  single  0.970  0.020  1.090
 MHA  C3  HC32  single  0.970  0.020  1.090
 MHA  C4  O3    deloc   1.250  0.020  1.250
 MHA  C4  O4    deloc   1.243  0.020  1.243
 MHA  C5  C6    single  1.520  0.020  1.520
 MHA  C5  HC51  single  0.970  0.020  1.090
 MHA  C5  HC52  single  0.970  0.020  1.090
 MHA  C6  O5    double  1.221  0.020  1.221
 MHA  C6  N2    single  1.344  0.020  1.344
 MHA  N2  HN21  single  0.860  0.020  1.020
 MHA  N2  HN22  single  0.860  0.020  1.020

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
 MHA  C5    N1  C3    110.66  3.000
 MHA  C5    N1  C1    110.74  3.000
 MHA  C3    N1  C1    111.13  3.000
 MHA  HC12  C1  HC11  105.63  3.000
 MHA  HC12  C1  C2    106.26  3.000
 MHA  HC11  C1  C2    108.32  3.000
 MHA  HC12  C1  N1    107.87  3.000
 MHA  HC11  C1  N1    111.64  3.000
 MHA  C2    C1  N1    116.45  3.000
 MHA  O2    C2  O1    126.59  3.000
 MHA  O2    C2  C1    118.85  3.000
 MHA  O1    C2  C1    114.53  3.000
 MHA  HC32  C3  HC31  105.13  3.000
 MHA  HC32  C3  C4    105.69  3.000
 MHA  HC31  C3  C4    108.30  3.000
 MHA  HC32  C3  N1    108.77  3.000
 MHA  HC31  C3  N1    111.74  3.000
 MHA  C4    C3  N1    116.46  3.000
 MHA  O4    C4  O3    126.66  3.000
 MHA  O4    C4  C3    118.92  3.000
 MHA  O3    C4  C3    114.38  3.000
 MHA  HC52  C5  HC51  106.21  3.000
 MHA  HC52  C5  C6    109.49  3.000
 MHA  HC51  C5  C6    105.61  3.000
 MHA  HC52  C5  N1    112.71  3.000
 MHA  HC51  C5  N1    109.05  3.000
 MHA  C6    C5  N1    113.29  3.000
 MHA  N2    C6  O5    122.87  3.000
 MHA  N2    C6  C5    114.00  3.000
 MHA  O5    C6  C5    123.09  3.000
 MHA  HN22  N2  HN21  117.43  3.000
 MHA  HN22  N2  C6    121.78  3.000
 MHA  HN21  N2  C6    120.73  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
 MHA  CONST_01  HN21  N2  C6  C5  180.00   0.0  0
 MHA  CONST_02  HN22  N2  C6  C5    0.00   0.0  0
 MHA  Var_01    O1    C2  C1  N1  170.08  30.0  3
 MHA  Var_02    O3    C4  C3  N1  168.35  30.0  3
 MHA  Var_03    O5    C6  C5  N1  -31.50  30.0  3
 MHA  Var_04    C4    C3  N1  C1  -69.52  30.0  3
 MHA  Var_05    C6    C5  N1  C1  165.74  30.0  3
 MHA  Var_06    C3    N1  C1  C2  168.81  30.0  2

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
 MHA  plan-1  C5    0.020
 MHA  plan-1  C6    0.020
 MHA  plan-1  O5    0.020
 MHA  plan-1  N2    0.020
 MHA  plan-1  HN21  0.020
 MHA  plan-1  HN22  0.020
 MHA  plan-2  C1    0.020
 MHA  plan-2  C2    0.020
 MHA  plan-2  O1    0.020
 MHA  plan-2  O2    0.020
 MHA  plan-3  C3    0.020
 MHA  plan-3  C4    0.020
 MHA  plan-3  O3    0.020
 MHA  plan-3  O4    0.020

