# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 14:54:37 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: N-hydroxypropan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCNO
#
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
 NP0  NP0  'N-hydroxypropan-1-amine  '  ligand  14  5  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NP0
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
 NP0  C3  C  CH3   0  -0.663   2.5152  -0.3647   0.0301
 NP0  C2  C  CH2   0  -0.460   1.2671   0.5069   0.0434
 NP0  C1  C  CH2   0  -0.256  -0.0033  -0.3257  -0.0468
 NP0  N1  N  NH1   0  -0.370  -1.1676   0.5428  -0.0213
 NP0  O1  O  OH1   0  -0.594  -2.3237  -0.2299  -0.2639
 NP0  H1  H  HCH3  0   0.232   3.4205   0.2393   0.0892
 NP0  H2  H  HCH3  0   0.221   2.5223  -1.0561   0.8742
 NP0  H3  H  HCH3  0   0.221   2.5731  -0.9573  -0.8846
 NP0  H4  H  HCH2  0   0.225   1.2423   1.1114   0.9538
 NP0  H5  H  HCH2  0   0.222   1.3046   1.2088  -0.7956
 NP0  H6  H  HCH2  0   0.198   0.0323  -0.9516  -0.9501
 NP0  H7  H  HCH2  0   0.218  -0.0586  -1.0020   0.8111
 NP0  H8  H  HNH1  0   0.350  -1.1112   1.1692  -0.8183
 NP0  H9  H  HOH1  0   0.458  -2.8517  -0.1139   0.5314

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
 NP0  O1  N1  single  1.412  0.020  1.412
 NP0  N1  C1  single  1.453  0.020  1.453
 NP0  C1  C2  single  1.522  0.020  1.522
 NP0  C3  C2  single  1.522  0.020  1.522
 NP0  C3  H1  single  0.970  0.020  1.090
 NP0  C3  H2  single  0.970  0.020  1.090
 NP0  C3  H3  single  0.970  0.020  1.090
 NP0  C2  H4  single  0.970  0.020  1.090
 NP0  C2  H5  single  0.970  0.020  1.090
 NP0  C1  H6  single  0.970  0.020  1.090
 NP0  C1  H7  single  0.970  0.020  1.090
 NP0  N1  H8  single  0.890  0.020  1.040
 NP0  O1  H9  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
 NP0  H3  C3  H2  107.70  3.000
 NP0  H3  C3  H1  107.60  3.000
 NP0  H2  C3  H1  107.68  3.000
 NP0  H3  C3  C2  111.21  3.000
 NP0  H2  C3  C2  111.18  3.000
 NP0  H1  C3  C2  111.30  3.000
 NP0  H5  C2  H4  106.53  3.000
 NP0  H5  C2  C1  109.52  3.000
 NP0  H4  C2  C1  109.45  3.000
 NP0  H5  C2  C3  109.41  3.000
 NP0  H4  C2  C3  110.03  3.000
 NP0  C1  C2  C3  111.76  3.000
 NP0  H7  C1  H6  107.10  3.000
 NP0  H7  C1  N1  108.38  3.000
 NP0  H6  C1  N1  112.37  3.000
 NP0  H7  C1  C2  109.52  3.000
 NP0  H6  C1  C2  109.46  3.000
 NP0  N1  C1  C2  109.94  3.000
 NP0  H8  N1  O1  104.38  3.000
 NP0  H8  N1  C1  108.09  3.000
 NP0  O1  N1  C1  109.03  3.000
 NP0  H9  O1  N1  103.98  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
 NP0  Var_01  N1  C1  C2  C3  179.59  30.0  1
 NP0  Var_02  O1  N1  C1  C2  173.15  30.0  1
 NP0  Var_03  H1  C3  C2  C1  179.67  30.0  3

