# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:02:44 2022
#   Inital geometry file: a 37 line input string
#   Ligand name: butan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCO
#
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
 1BO  1BO  'butan-1-ol               '  ligand  15  5  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1BO
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
 1BO  C1   C  CH3   0  -0.659  -0.3178  -0.0077   2.5326
 1BO  C2   C  CH2   0  -0.429   0.5214  -0.0067   1.2623
 1BO  C3   C  CH2   0  -0.448  -0.3312   0.0122  -0.0011
 1BO  C4   C  CH2   0  -0.137   0.5129   0.0063  -1.2600
 1BO  OH   O  OH1   0  -0.676  -0.3350   0.0335  -2.3895
 1BO  H11  H  HCH3  0   0.227   0.3069  -0.0128   3.4264
 1BO  H12  H  HCH3  0   0.217  -0.9580   0.8752   2.5815
 1BO  H13  H  HCH3  0   0.217  -0.9644  -0.8863   2.5758
 1BO  H21  H  HCH2  0   0.215   1.1888   0.8605   1.2652
 1BO  H22  H  HCH2  0   0.215   1.1695  -0.8883   1.2511
 1BO  H31  H  HCH2  0   0.217  -0.9971  -0.8574  -0.0047
 1BO  H32  H  HCH2  0   0.217  -0.9726   0.8996   0.0040
 1BO  H41  H  HCH2  0   0.186   1.1872   0.8734  -1.2462
 1BO  H42  H  HCH2  0   0.186   1.1508  -0.8880  -1.2614
 1BO  HO   H  HOH1  0   0.451   0.2154   0.0270  -3.1776

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
 1BO  C1  C2   single  1.523  0.020  1.523
 1BO  C1  H11  single  0.970  0.020  1.090
 1BO  C1  H12  single  0.970  0.020  1.090
 1BO  C1  H13  single  0.970  0.020  1.090
 1BO  C2  C3   single  1.524  0.020  1.524
 1BO  C2  H21  single  0.970  0.020  1.090
 1BO  C2  H22  single  0.970  0.020  1.090
 1BO  C3  C4   single  1.516  0.020  1.516
 1BO  C3  H31  single  0.970  0.020  1.090
 1BO  C3  H32  single  0.970  0.020  1.090
 1BO  C4  OH   single  1.413  0.020  1.413
 1BO  C4  H41  single  0.970  0.020  1.090
 1BO  C4  H42  single  0.970  0.020  1.090
 1BO  OH  HO   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
 1BO  H13  C1  H12  107.56  3.000
 1BO  H13  C1  H11  107.65  3.000
 1BO  H12  C1  H11  107.64  3.000
 1BO  H13  C1  C2   111.10  3.000
 1BO  H12  C1  C2   111.10  3.000
 1BO  H11  C1  C2   111.60  3.000
 1BO  H22  C2  H21  106.10  3.000
 1BO  H22  C2  C3   109.44  3.000
 1BO  H21  C2  C3   109.48  3.000
 1BO  H22  C2  C1   109.54  3.000
 1BO  H21  C2  C1   109.54  3.000
 1BO  C3   C2  C1   112.54  3.000
 1BO  H32  C3  H31  106.69  3.000
 1BO  H32  C3  C4   109.47  3.000
 1BO  H31  C3  C4   109.44  3.000
 1BO  H32  C3  C2   109.50  3.000
 1BO  H31  C3  C2   109.45  3.000
 1BO  C4   C3  C2   112.14  3.000
 1BO  H42  C4  H41  106.62  3.000
 1BO  H42  C4  OH   111.30  3.000
 1BO  H41  C4  OH   111.31  3.000
 1BO  H42  C4  C3   109.12  3.000
 1BO  H41  C4  C3   109.17  3.000
 1BO  OH   C4  C3   109.26  3.000
 1BO  HO   OH  C4   108.16  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
 1BO  Var_01  C4   C3  C2  C1  -179.72  30.0  3
 1BO  Var_02  OH   C4  C3  C2  -179.61  30.0  3
 1BO  Var_03  H11  C1  C2  C3  -179.52  30.0  3

