# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 01:37:44 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  12  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 GRAND
;

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   0.551  -0.0711  -0.2299  -1.1812
 MLM  O1    O  OH1   0  -0.584  -0.3929   0.5028  -2.2365
 MLM  O2    O  O     0  -0.438   0.7739  -1.0882  -1.1958
 MLM  C2    C  CH2   0  -0.697  -0.9029   0.0999   0.0301
 MLM  C3    C  C     0   0.531  -0.0174   0.2906   1.2474
 MLM  O3    O  O     0  -0.484   1.0343   0.9055   1.1680
 MLM  N6    N  NH2   0  -0.798  -0.4963  -0.2231   2.3847
 MLM  H1    H  HOH1  0   0.482   0.1405   0.2354  -3.0008
 MLM  H2C1  H  HCH2  0   0.308  -1.6239  -0.7092   0.1702
 MLM  H2C2  H  HCH2  0   0.311  -1.4795   1.0143  -0.1204
 MLM  H6N1  H  HNH2  0   0.405  -0.0049  -0.0815   3.2526
 MLM  H6N2  H  HNH2  0   0.412  -1.3667  -0.7243   2.4211

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    single  1.324  0.020  1.324
 MLM  C1  O2    double  1.205  0.020  1.205
 MLM  C1  C2    single  1.506  0.020  1.506
 MLM  O1  H1    single  0.850  0.020  0.980
 MLM  C2  C3    single  1.517  0.020  1.517
 MLM  C2  H2C1  single  0.970  0.020  1.090
 MLM  C2  H2C2  single  0.970  0.020  1.090
 MLM  C3  O3    double  1.221  0.020  1.221
 MLM  C3  N6    single  1.337  0.020  1.337
 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    123.59  3.000
 MLM  C2    C1  O1    112.67  3.000
 MLM  O2    C1  O1    123.71  3.000
 MLM  H1    O1  C1    109.99  3.000
 MLM  H2C2  C2  H2C1  106.83  3.000
 MLM  H2C2  C2  C3    108.27  3.000
 MLM  H2C1  C2  C3    112.04  3.000
 MLM  H2C2  C2  C1    111.37  3.000
 MLM  H2C1  C2  C1    107.78  3.000
 MLM  C3    C2  C1    110.52  3.000
 MLM  N6    C3  O3    123.89  3.000
 MLM  N6    C3  C2    115.16  3.000
 MLM  O3    C3  C2    120.92  3.000
 MLM  H6N2  N6  H6N1  117.48  3.000
 MLM  H6N2  N6  C3    122.19  3.000
 MLM  H6N1  N6  C3    120.28  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  CONST_03  H1    O1  C1  O2     0.00   0.0  0
 MLM  Var_01    O3    C3  C2  C1    41.91  30.0  3
 MLM  Var_02    C3    C2  C1  O1  -131.84  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
 MLM  plan-2  H1    0.020

