# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 21:37:41 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
 NBU  NBU  'butane                   '  ligand  14  4  .  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_NBU
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
 NBU  C1   C  CH3   0  -0.660  -0.1221   0.0324   1.9408
 NBU  C2   C  CH2   0  -0.413   0.5273   0.0273   0.5637
 NBU  C3   C  CH2   0  -0.413  -0.4887   0.0471  -0.5720
 NBU  C4   C  CH3   0  -0.660   0.1609   0.0421  -1.9489
 NBU  H11  H  HCH3  0   0.215  -0.7704  -0.8363   2.0734
 NBU  H12  H  HCH3  0   0.225   0.6224   0.0134   2.7374
 NBU  H13  H  HCH3  0   0.215  -0.7366   0.9238   2.0827
 NBU  H21  H  HCH2  0   0.209   1.1926   0.8910   0.4673
 NBU  H22  H  HCH2  0   0.209   1.1647  -0.8568   0.4616
 NBU  H31  H  HCH2  0   0.209  -1.1535  -0.8171  -0.4755
 NBU  H32  H  HCH2  0   0.209  -1.1267   0.9306  -0.4696
 NBU  H41  H  HCH3  0   0.225  -0.5835   0.0605  -2.7456
 NBU  H42  H  HCH3  0   0.215   0.8087   0.9112  -2.0812
 NBU  H43  H  HCH3  0   0.215   0.7758  -0.8490  -2.0905

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
 NBU  C1  C2   single  1.523  0.020  1.523
 NBU  C1  H11  single  0.970  0.020  1.090
 NBU  C1  H12  single  0.970  0.020  1.090
 NBU  C1  H13  single  0.970  0.020  1.090
 NBU  C2  C3   single  1.524  0.020  1.524
 NBU  C2  H21  single  0.970  0.020  1.090
 NBU  C2  H22  single  0.970  0.020  1.090
 NBU  C3  C4   single  1.523  0.020  1.523
 NBU  C3  H31  single  0.970  0.020  1.090
 NBU  C3  H32  single  0.970  0.020  1.090
 NBU  C4  H41  single  0.970  0.020  1.090
 NBU  C4  H42  single  0.970  0.020  1.090
 NBU  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
 NBU  H13  C1  H12  107.67  3.000
 NBU  H13  C1  H11  107.43  3.000
 NBU  H12  C1  H11  107.62  3.000
 NBU  H13  C1  C2   111.12  3.000
 NBU  H12  C1  C2   111.68  3.000
 NBU  H11  C1  C2   111.12  3.000
 NBU  H22  C2  H21  105.98  3.000
 NBU  H22  C2  C3   109.22  3.000
 NBU  H21  C2  C3   109.23  3.000
 NBU  H22  C2  C1   109.60  3.000
 NBU  H21  C2  C1   109.65  3.000
 NBU  C3   C2  C1   112.93  3.000
 NBU  H32  C3  H31  105.97  3.000
 NBU  H32  C3  C4   109.63  3.000
 NBU  H31  C3  C4   109.65  3.000
 NBU  H32  C3  C2   109.23  3.000
 NBU  H31  C3  C2   109.21  3.000
 NBU  C4   C3  C2   112.92  3.000
 NBU  H43  C4  H42  107.44  3.000
 NBU  H43  C4  H41  107.67  3.000
 NBU  H42  C4  H41  107.65  3.000
 NBU  H43  C4  C3   111.11  3.000
 NBU  H42  C4  C3   111.10  3.000
 NBU  H41  C4  C3   111.68  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
 NBU  Var_01  C4   C3  C2  C1   179.99  30.0  3
 NBU  Var_02  H41  C4  C3  C2  -179.77  30.0  3
 NBU  Var_03  H11  C1  C2  C3    59.55  30.0  3

