# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 11:34:47 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: 3-aminopropan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCO
#
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
 0D8  0D8  '3-aminopropan-1-ol       '  ligand  14  5  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0D8
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
 0D8  OH    O  OH1   0  -0.675   2.3808  -0.3722  -0.0253
 0D8  N3    N  NH2   0  -0.798  -2.4565  -0.3856  -0.0530
 0D8  CA3   C  CH2   0  -0.279  -1.2702   0.4548   0.0291
 0D8  C7    C  CH2   0  -0.464  -0.0055  -0.3891  -0.0318
 0D8  C8    C  CH2   0  -0.141   1.2450   0.4632   0.0559
 0D8  H3    H  HNH2  0   0.338  -2.5224  -0.9473   0.7873
 0D8  HA21  H  HCH2  0   0.215  -1.2816   1.1441  -0.8197
 0D8  HA3   H  HCH2  0   0.191  -1.2405   1.0815   0.9324
 0D8  H14   H  HCH2  0   0.188   1.2332   1.0295   0.9970
 0D8  H24   H  HCH2  0   0.188   1.2356   1.2033  -0.7558
 0D8  H89   H  HCH2  0   0.220  -0.0102  -1.1122   0.7908
 0D8  H99   H  HCH2  0   0.222   0.0000  -0.9620  -0.9638
 0D8  H2    H  HOH1  0   0.452   3.1636   0.1825   0.0321
 0D8  H1    H  HNH2  0   0.346  -3.2827   0.1986  -0.0526

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
 0D8  N3   CA3   single  1.456  0.020  1.456
 0D8  N3   H3    single  0.890  0.020  1.040
 0D8  CA3  C7    single  1.522  0.020  1.522
 0D8  CA3  HA21  single  0.970  0.020  1.090
 0D8  CA3  HA3   single  0.970  0.020  1.090
 0D8  C8   H14   single  0.970  0.020  1.090
 0D8  C8   H24   single  0.970  0.020  1.090
 0D8  C7   C8    single  1.516  0.020  1.516
 0D8  C7   H89   single  0.970  0.020  1.090
 0D8  C7   H99   single  0.970  0.020  1.090
 0D8  OH   C8    single  1.412  0.020  1.412
 0D8  OH   H2    single  0.850  0.020  0.980
 0D8  N3   H1    single  0.890  0.020  1.040

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
 0D8  H2    OH   C8    108.08  3.000
 0D8  H1    N3   H3    105.46  3.000
 0D8  H1    N3   CA3   109.39  3.000
 0D8  H3    N3   CA3   109.05  3.000
 0D8  HA3   CA3  HA21  106.18  3.000
 0D8  HA3   CA3  C7    109.05  3.000
 0D8  HA21  CA3  C7    109.10  3.000
 0D8  HA3   CA3  N3    113.40  3.000
 0D8  HA21  CA3  N3    108.15  3.000
 0D8  C7    CA3  N3    110.78  3.000
 0D8  H99   C7   H89   107.11  3.000
 0D8  H99   C7   C8    109.85  3.000
 0D8  H89   C7   C8    109.35  3.000
 0D8  H99   C7   CA3   109.19  3.000
 0D8  H89   C7   CA3   109.42  3.000
 0D8  C8    C7   CA3   111.80  3.000
 0D8  H24   C8   H14   106.60  3.000
 0D8  H24   C8   C7    109.21  3.000
 0D8  H14   C8   C7    109.31  3.000
 0D8  C7    C8   OH    109.12  3.000
 0D8  H24   C8   OH    111.28  3.000
 0D8  H14   C8   OH    111.27  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
 0D8  Var_01  CA3  C7  C8   OH  -179.16  30.0  1
 0D8  Var_02  C8   C7  CA3  N3  -179.84  30.0  3
 0D8  Var_03  H3   N3  CA3  C7    67.65  30.0  3

