# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:34:49 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: butane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC
#
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
 BUT  BUT  'butane                   '  ligand  14  4  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BUT
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
 BUT  C1   C  CH3   0  -0.660   1.9640  -0.1070  -0.0146
 BUT  C2   C  CH2   0  -0.413   0.5879   0.5443   0.0053
 BUT  C3   C  CH2   0  -0.413  -0.5493  -0.4701  -0.0140
 BUT  C4   C  CH3   0  -0.660  -1.9252   0.1814   0.0069
 BUT  H11  H  HCH3  0   0.215   2.1031  -0.7596   0.8497
 BUT  H12  H  HCH3  0   0.215   2.0974  -0.7174  -0.9101
 BUT  H13  H  HCH3  0   0.225   2.7618   0.6363   0.0008
 BUT  H21  H  HCH2  0   0.209   0.4929   1.1757   0.8943
 BUT  H22  H  HCH2  0   0.209   0.4864   1.2158  -0.8530
 BUT  H31  H  HCH2  0   0.209  -0.4545  -1.1011  -0.9034
 BUT  H32  H  HCH2  0   0.209  -0.4475  -1.1418   0.8440
 BUT  H41  H  HCH3  0   0.215  -2.0588   0.7892   0.9042
 BUT  H42  H  HCH3  0   0.215  -2.0641   0.8365  -0.8556
 BUT  H43  H  HCH3  0   0.225  -2.7231  -0.5619  -0.0110

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
 BUT  C1  C2   single  1.523  0.020  1.523
 BUT  C1  H11  single  0.970  0.020  1.090
 BUT  C1  H12  single  0.970  0.020  1.090
 BUT  C1  H13  single  0.970  0.020  1.090
 BUT  C2  C3   single  1.524  0.020  1.524
 BUT  C2  H21  single  0.970  0.020  1.090
 BUT  C2  H22  single  0.970  0.020  1.090
 BUT  C3  C4   single  1.523  0.020  1.523
 BUT  C3  H31  single  0.970  0.020  1.090
 BUT  C3  H32  single  0.970  0.020  1.090
 BUT  C4  H41  single  0.970  0.020  1.090
 BUT  C4  H42  single  0.970  0.020  1.090
 BUT  C4  H43  single  0.970  0.020  1.090

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
 BUT  H13  C1  H12  107.65  3.000
 BUT  H13  C1  H11  107.64  3.000
 BUT  H12  C1  H11  107.43  3.000
 BUT  H13  C1  C2   111.68  3.000
 BUT  H12  C1  C2   111.12  3.000
 BUT  H11  C1  C2   111.13  3.000
 BUT  H22  C2  H21  105.96  3.000
 BUT  H22  C2  C3   109.22  3.000
 BUT  H21  C2  C3   109.24  3.000
 BUT  H22  C2  C1   109.63  3.000
 BUT  H21  C2  C1   109.62  3.000
 BUT  C3   C2  C1   112.92  3.000
 BUT  H32  C3  H31  105.97  3.000
 BUT  H32  C3  C4   109.63  3.000
 BUT  H31  C3  C4   109.64  3.000
 BUT  H32  C3  C2   109.22  3.000
 BUT  H31  C3  C2   109.23  3.000
 BUT  C4   C3  C2   112.92  3.000
 BUT  H43  C4  H42  107.63  3.000
 BUT  H43  C4  H41  107.66  3.000
 BUT  H42  C4  H41  107.43  3.000
 BUT  H43  C4  C3   111.67  3.000
 BUT  H42  C4  C3   111.15  3.000
 BUT  H41  C4  C3   111.10  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
 BUT  Var_01  C4   C3  C2  C1  179.96  30.0  3
 BUT  Var_02  H41  C4  C3  C2  -59.99  30.0  3
 BUT  Var_03  H11  C1  C2  C3  -59.73  30.0  3

