# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 21:30:07 2022
#   Inital geometry file: a 36 line input string
#   Ligand name: N-hydroxypropanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)NO
#
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
 XGM  XGM  'N-hydroxypropanamide     '  ligand  13  6  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_XGM
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
 XGM  C01   C  CH3   0  -0.707  -10.6537  19.3795  -14.0595
 XGM  C02   C  CH2   0  -0.538  -11.5065  20.5843  -13.6875
 XGM  C03   C  C     0   0.509  -13.0036  20.4311  -13.7838
 XGM  O04   O  O     0  -0.522  -13.7903  21.2905  -13.3877
 XGM  N05   N  NH1   0  -0.354  -13.4619  19.3140  -14.3475
 XGM  O06   O  OH1   0  -0.551  -14.8117  19.1027  -14.4451
 XGM  H012  H  HCH3  0   0.258   -9.6005  19.6207  -13.9257
 XGM  H013  H  HCH3  0   0.239  -10.8711  18.5165  -13.4294
 XGM  H011  H  HCH3  0   0.236  -10.7851  19.0877  -15.1022
 XGM  H022  H  HCH2  0   0.266  -11.2950  20.8900  -12.6609
 XGM  H021  H  HCH2  0   0.270  -11.2405  21.4404  -14.3131
 XGM  H051  H  HNH1  0   0.430  -12.9174  18.5147  -14.6275
 XGM  H061  H  HOH1  0   0.464  -15.1935  19.8886  -14.0178

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
 XGM  C02  C01   single  1.522  0.020  1.522
 XGM  C03  C02   single  1.508  0.020  1.508
 XGM  O04  C03   double  1.231  0.020  1.231
 XGM  N05  C03   single  1.333  0.020  1.333
 XGM  O06  N05   single  1.370  0.020  1.370
 XGM  C01  H012  single  0.970  0.020  1.090
 XGM  C01  H013  single  0.970  0.020  1.090
 XGM  C01  H011  single  0.970  0.020  1.090
 XGM  C02  H022  single  0.970  0.020  1.090
 XGM  C02  H021  single  0.970  0.020  1.090
 XGM  N05  H051  single  0.860  0.020  1.020
 XGM  O06  H061  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
 XGM  H011  C01  H013  108.46  3.000
 XGM  H011  C01  H012  107.06  3.000
 XGM  H013  C01  H012  107.29  3.000
 XGM  H011  C01  C02   112.21  3.000
 XGM  H013  C01  C02   111.93  3.000
 XGM  H012  C01  C02   109.67  3.000
 XGM  H021  C02  H022  105.76  3.000
 XGM  H021  C02  C03   106.54  3.000
 XGM  H022  C02  C03   106.31  3.000
 XGM  H021  C02  C01   110.10  3.000
 XGM  H022  C02  C01   110.05  3.000
 XGM  C03   C02  C01   117.40  3.000
 XGM  N05   C03  O04   120.11  3.000
 XGM  N05   C03  C02   116.98  3.000
 XGM  O04   C03  C02   122.90  3.000
 XGM  H051  N05  O06   112.99  3.000
 XGM  H051  N05  C03   126.67  3.000
 XGM  O06   N05  C03   119.89  3.000
 XGM  H061  O06  N05   103.35  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
 XGM  CONST_01  O06   N05  C03  C02   180.00   0.0  0
 XGM  CONST_02  O06   N05  C03  O04     0.00   0.0  0
 XGM  CONST_03  H051  N05  C03  C02     0.00   0.0  0
 XGM  Var_01    O04   C03  C02  C01   172.82  30.0  1
 XGM  Var_02    H012  C01  C02  C03  -178.83  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
 XGM  plan-1  C02   0.020
 XGM  plan-1  C03   0.020
 XGM  plan-1  O04   0.020
 XGM  plan-1  N05   0.020
 XGM  plan-1  O06   0.020
 XGM  plan-1  H051  0.020

