# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 19:36:12 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: [hydroxy(1-methylethyl)amino](oxo)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(O)C(=O)C(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
 HIO  HIO  '[hydroxy(1-methylethyl)amino](oxo)acetic acid'  ligand  18  10  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HIO
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
 HIO  C1    C  C      0   0.405   0.0456   0.0744  -1.9302
 HIO  O11   O  O      0  -0.611  -1.1946   0.0554  -2.1703
 HIO  O12   O  OC    -1  -0.531   0.9553   0.1023  -2.7496
 HIO  C2    C  C      0   0.343   0.4830   0.0552  -0.4344
 HIO  O2    O  O      0  -0.515   1.6770   0.0523  -0.1464
 HIO  N3    N  NT     0  -0.186  -0.4744   0.0480   0.4997
 HIO  O3    O  OH1    0  -0.611  -1.8167   0.0035   0.1856
 HIO  C4    C  CH1    0  -0.085  -0.2367  -0.0143   1.9406
 HIO  C41   C  CH3    0  -0.658   0.3646  -1.3492   2.3648
 HIO  C42   C  CH3    0  -0.661   0.5565   1.1772   2.4640
 HIO  HO3   H  HOH1   0   0.464  -1.7997   0.0172  -0.8341
 HIO  H4    H  HCH1   0   0.256  -1.2368   0.0516   2.3700
 HIO  H411  H  HCH3   0   0.230   0.3922  -1.4106   3.4534
 HIO  H412  H  HCH3   0   0.232  -0.2363  -2.1828   1.9999
 HIO  H413  H  HCH3   0   0.232   1.3817  -1.4690   1.9960
 HIO  H421  H  HCH3   0   0.234   1.6019   1.1365   2.1678
 HIO  H422  H  HCH3   0   0.232   0.1309   2.1172   2.1118
 HIO  H423  H  HCH3   0   0.230   0.5144   1.1813   3.5539

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
 HIO  C1   O11   deloc   1.263  0.020  1.263
 HIO  C1   O12   deloc   1.225  0.020  1.225
 HIO  C1   C2    single  1.559  0.020  1.559
 HIO  C2   O2    double  1.228  0.020  1.228
 HIO  C2   N3    single  1.338  0.020  1.338
 HIO  N3   O3    single  1.379  0.020  1.379
 HIO  N3   C4    single  1.462  0.020  1.462
 HIO  O3   HO3   single  0.850  0.020  0.980
 HIO  C4   C41   single  1.524  0.020  1.524
 HIO  C4   C42   single  1.524  0.020  1.524
 HIO  C4   H4    single  0.970  0.020  1.090
 HIO  C41  H411  single  0.970  0.020  1.090
 HIO  C41  H412  single  0.970  0.020  1.090
 HIO  C41  H413  single  0.970  0.020  1.090
 HIO  C42  H421  single  0.970  0.020  1.090
 HIO  C42  H422  single  0.970  0.020  1.090
 HIO  C42  H423  single  0.970  0.020  1.090

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
 HIO  C2    C1   O12   115.72  3.000
 HIO  C2    C1   O11   117.24  3.000
 HIO  O12   C1   O11   127.05  3.000
 HIO  N3    C2   O2    122.14  3.000
 HIO  N3    C2   C1    118.00  3.000
 HIO  O2    C2   C1    119.86  3.000
 HIO  C4    N3   O3    112.42  3.000
 HIO  C4    N3   C2    124.91  3.000
 HIO  O3    N3   C2    122.52  3.000
 HIO  HO3   O3   N3    102.18  3.000
 HIO  H4    C4   C42   107.15  3.000
 HIO  H4    C4   C41   107.76  3.000
 HIO  C42   C4   C41   112.57  3.000
 HIO  H4    C4   N3    103.68  3.000
 HIO  C42   C4   N3    112.95  3.000
 HIO  C41   C4   N3    112.07  3.000
 HIO  H413  C41  H412  108.51  3.000
 HIO  H413  C41  H411  107.95  3.000
 HIO  H412  C41  H411  107.75  3.000
 HIO  H413  C41  C4    111.76  3.000
 HIO  H412  C41  C4    111.03  3.000
 HIO  H411  C41  C4    109.70  3.000
 HIO  H423  C42  H422  107.73  3.000
 HIO  H423  C42  H421  108.02  3.000
 HIO  H422  C42  H421  108.64  3.000
 HIO  H423  C42  C4    109.03  3.000
 HIO  H422  C42  C4    111.09  3.000
 HIO  H421  C42  C4    112.18  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
 HIO  CONST_01  O3    N3   C2  C1      0.00   0.0  0
 HIO  CONST_02  C4    N3   C2  C1    180.00   0.0  0
 HIO  CONST_03  O3    N3   C2  O2    180.00   0.0  0
 HIO  CONST_04  C4    N3   C2  O2      0.00   0.0  0
 HIO  Var_01    O2    C2   C1  O11   178.92  30.0  2
 HIO  Var_02    C41   C4   N3  C2    -66.88  30.0  3
 HIO  Var_03    H411  C41  C4  N3   -171.88  30.0  3
 HIO  Var_04    H421  C42  C4  N3    -72.41  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
 HIO  plan-1  C1   0.020
 HIO  plan-1  C2   0.020
 HIO  plan-1  O2   0.020
 HIO  plan-1  N3   0.020
 HIO  plan-1  O3   0.020
 HIO  plan-1  C4   0.020
 HIO  plan-2  C1   0.020
 HIO  plan-2  O11  0.020
 HIO  plan-2  O12  0.020
 HIO  plan-2  C2   0.020

