# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 01:19:31 2021
#   Inital geometry file: a 43 line input string
#   Ligand name: 3-methylbut-2-en-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCO
#
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
 P1W  P1W  '3-methylbut-2-en-1-ol    '  ligand  16  6  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_P1W
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
 P1W  C1   C  CH2   0  -0.206   -9.1276  -1.6649   -9.4579
 P1W  C2   C  C1    0  -0.300   -8.5946  -0.2984   -9.1773
 P1W  C3   C  C     0   0.096   -8.1343   0.5987  -10.0528
 P1W  C4   C  CH3   0  -0.705   -7.6499   1.9417   -9.5886
 P1W  C5   C  CH3   0  -0.721   -8.0498   0.3967  -11.5365
 P1W  O1   O  OH1   0  -0.676   -8.3708  -2.6012   -8.7094
 P1W  H12  H  HCH2  0   0.205  -10.1850  -1.6986   -9.1629
 P1W  H11  H  HCH2  0   0.202   -9.0993  -1.8940  -10.5286
 P1W  H2   H  H     0   0.228   -8.6076  -0.0192   -8.1260
 P1W  H43  H  HCH3  0   0.238   -7.7460   2.0649   -8.5105
 P1W  H41  H  HCH3  0   0.235   -6.5998   2.0866   -9.8544
 P1W  H42  H  HCH3  0   0.234   -8.2056   2.7479  -10.0737
 P1W  H51  H  HCH3  0   0.242   -8.3427  -0.5981  -11.8647
 P1W  H52  H  HCH3  0   0.240   -8.6882   1.1174  -12.0534
 P1W  H53  H  HCH3  0   0.237   -7.0314   0.5816  -11.8870
 P1W  H1   H  HOH1  0   0.452   -8.8198  -3.4500   -8.7600

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
 P1W  C5  C3   single  1.500  0.020  1.500
 P1W  C3  C4   single  1.501  0.020  1.501
 P1W  C3  C2   double  1.335  0.020  1.335
 P1W  C1  C2   single  1.493  0.020  1.493
 P1W  C1  O1   single  1.418  0.020  1.418
 P1W  C1  H12  single  0.970  0.020  1.090
 P1W  C1  H11  single  0.970  0.020  1.090
 P1W  C2  H2   single  0.930  0.020  1.080
 P1W  C4  H43  single  0.970  0.020  1.090
 P1W  C4  H41  single  0.970  0.020  1.090
 P1W  C4  H42  single  0.970  0.020  1.090
 P1W  C5  H51  single  0.970  0.020  1.090
 P1W  C5  H52  single  0.970  0.020  1.090
 P1W  C5  H53  single  0.970  0.020  1.090
 P1W  O1  H1   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
 P1W  H11  C1  H12  106.32  3.000
 P1W  H11  C1  O1   111.36  3.000
 P1W  H12  C1  O1   110.60  3.000
 P1W  H11  C1  C2   111.46  3.000
 P1W  H12  C1  C2   108.73  3.000
 P1W  O1   C1  C2   108.34  3.000
 P1W  H2   C2  C3   117.73  3.000
 P1W  H2   C2  C1   114.34  3.000
 P1W  C3   C2  C1   127.92  3.000
 P1W  C5   C3  C4   114.09  3.000
 P1W  C4   C3  C2   120.63  3.000
 P1W  C5   C3  C2   125.28  3.000
 P1W  H42  C4  H41  106.42  3.000
 P1W  H42  C4  H43  108.12  3.000
 P1W  H41  C4  H43  108.09  3.000
 P1W  H42  C4  C3   111.02  3.000
 P1W  H41  C4  C3   110.70  3.000
 P1W  H43  C4  C3   112.26  3.000
 P1W  H53  C5  H52  106.33  3.000
 P1W  H53  C5  H51  107.99  3.000
 P1W  H52  C5  H51  107.64  3.000
 P1W  H53  C5  C3   110.31  3.000
 P1W  H52  C5  C3   110.26  3.000
 P1W  H51  C5  C3   113.99  3.000
 P1W  H1   O1  C1   107.81  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
 P1W  Var_01  C5   C3  C2  C1   -0.56   0.0  2
 P1W  Var_02  O1   C1  C2  C3  123.43  30.0  1
 P1W  Var_03  H51  C5  C3  C2   -3.84  30.0  3
 P1W  Var_04  H43  C4  C3  C2   -1.11  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 P1W  plan-1  C1  0.020
 P1W  plan-1  C2  0.020
 P1W  plan-1  C3  0.020
 P1W  plan-1  C4  0.020
 P1W  plan-1  C5  0.020
 P1W  plan-1  H2  0.020

