# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 13:04:19 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 3-amino-3-oxopropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=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
 MLM  MLM  '3-amino-3-oxopropanoic acid'  ligand  11  7  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MLM
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
 MLM  C1    C  C      0   0.429  -0.1902   0.3986  -1.0424
 MLM  O1    O  OC    -1  -0.612  -0.6831   0.3216  -2.1812
 MLM  O2    O  O      0  -0.597   0.7671   1.1028  -0.6756
 MLM  C2    C  CH2    0  -0.720  -0.8715  -0.4780   0.0418
 MLM  C3    C  C      0   0.504  -0.0941  -0.4820   1.3286
 MLM  O3    O  O      0  -0.512   0.8286  -1.2613   1.5356
 MLM  N6    N  NH2    0  -0.794  -0.4835   0.4277   2.2390
 MLM  H2C1  H  HCH2   0   0.257  -0.9610  -1.5025  -0.3244
 MLM  H2C2  H  HCH2   0   0.254  -1.8906  -0.1103   0.1936
 MLM  H6N1  H  HNH2   0   0.391   0.0507   0.5652   3.0813
 MLM  H6N2  H  HNH2   0   0.400  -1.1831   1.1164   2.0249

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
 MLM  C1  O1    deloc   1.243  0.020  1.243
 MLM  C1  O2    deloc   1.244  0.020  1.244
 MLM  C1  C2    single  1.552  0.020  1.552
 MLM  C2  C3    single  1.503  0.020  1.503
 MLM  C2  H2C1  single  0.970  0.020  1.090
 MLM  C2  H2C2  single  0.970  0.020  1.090
 MLM  C3  O3    double  1.225  0.020  1.225
 MLM  C3  N6    single  1.345  0.020  1.345
 MLM  N6  H6N1  single  0.860  0.020  1.020
 MLM  N6  H6N2  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
 MLM  C2    C1  O2    116.85  3.000
 MLM  C2    C1  O1    115.53  3.000
 MLM  O2    C1  O1    127.62  3.000
 MLM  H2C2  C2  H2C1  106.59  3.000
 MLM  H2C2  C2  C3    111.34  3.000
 MLM  H2C1  C2  C3    109.09  3.000
 MLM  H2C2  C2  C1    108.43  3.000
 MLM  H2C1  C2  C1    109.37  3.000
 MLM  C3    C2  C1    111.87  3.000
 MLM  N6    C3  O3    122.28  3.000
 MLM  N6    C3  C2    115.33  3.000
 MLM  O3    C3  C2    122.39  3.000
 MLM  H6N2  N6  H6N1  117.01  3.000
 MLM  H6N2  N6  C3    121.41  3.000
 MLM  H6N1  N6  C3    120.34  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
 MLM  CONST_01  H6N1  N6  C3  C2  180.00   0.0  0
 MLM  CONST_02  H6N2  N6  C3  C2    0.00   0.0  0
 MLM  Var_01    O3    C3  C2  C1  -86.13  30.0  3
 MLM  Var_02    C3    C2  C1  O1  171.53  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
 MLM  plan-1  C2    0.020
 MLM  plan-1  C3    0.020
 MLM  plan-1  O3    0.020
 MLM  plan-1  N6    0.020
 MLM  plan-1  H6N1  0.020
 MLM  plan-1  H6N2  0.020
 MLM  plan-2  C1    0.020
 MLM  plan-2  O1    0.020
 MLM  plan-2  O2    0.020
 MLM  plan-2  C2    0.020

