# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 00:25:16 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: (2E)-but-2-en-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C\CO
#
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
 9A7  9A7  '(2E)-but-2-en-1-ol       '  ligand  13  5  .  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_9A7
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
 9A7  O01   O  OH1   0  -0.675   2.1462  -0.2946   0.5818
 9A7  C02   C  CH2   0  -0.200   1.2832   0.4490  -0.2584
 9A7  C03   C  C1    0  -0.243  -0.0555  -0.2124  -0.2830
 9A7  C04   C  C1    0  -0.212  -1.1866   0.3870   0.0762
 9A7  C05   C  CH3   0  -0.707  -2.5417  -0.2373   0.0281
 9A7  H011  H  HOH1  0   0.453   3.0400   0.0373   0.4580
 9A7  H022  H  HCH2  0   0.199   1.1733   1.4863   0.0839
 9A7  H021  H  HCH2  0   0.204   1.6811   0.4948  -1.2808
 9A7  H031  H  H     0   0.235  -0.0814  -1.2393  -0.6411
 9A7  H041  H  H     0   0.235  -1.1432   1.4135   0.4333
 9A7  H053  H  HCH3  0   0.239  -3.2075   0.3189  -0.6354
 9A7  H051  H  HCH3  0   0.235  -2.5008  -1.2687  -0.3214
 9A7  H052  H  HCH3  0   0.238  -3.0100  -0.2302   1.0146

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
 9A7  C05  C04   single  1.493  0.020  1.493
 9A7  C04  C03   double  1.330  0.020  1.330
 9A7  C03  C02   single  1.493  0.020  1.493
 9A7  O01  C02   single  1.415  0.020  1.415
 9A7  O01  H011  single  0.850  0.020  0.980
 9A7  C02  H022  single  0.970  0.020  1.090
 9A7  C02  H021  single  0.970  0.020  1.090
 9A7  C03  H031  single  0.930  0.020  1.080
 9A7  C04  H041  single  0.930  0.020  1.080
 9A7  C05  H053  single  0.970  0.020  1.090
 9A7  C05  H051  single  0.970  0.020  1.090
 9A7  C05  H052  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
 9A7  H011  O01  C02   108.00  3.000
 9A7  H021  C02  H022  106.69  3.000
 9A7  H021  C02  C03   109.15  3.000
 9A7  H022  C02  C03   109.50  3.000
 9A7  H021  C02  O01   110.71  3.000
 9A7  H022  C02  O01   111.85  3.000
 9A7  C03   C02  O01   108.89  3.000
 9A7  H031  C03  C04   119.61  3.000
 9A7  H031  C03  C02   116.41  3.000
 9A7  C04   C03  C02   123.96  3.000
 9A7  H041  C04  C05   116.20  3.000
 9A7  H041  C04  C03   118.69  3.000
 9A7  C05   C04  C03   125.11  3.000
 9A7  H052  C05  H051  108.17  3.000
 9A7  H052  C05  H053  106.50  3.000
 9A7  H051  C05  H053  108.06  3.000
 9A7  H052  C05  C04   110.95  3.000
 9A7  H051  C05  C04   111.85  3.000
 9A7  H053  C05  C04   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
 9A7  Var_01  C05   C04  C03  C02   178.32   0.0  2
 9A7  Var_02  C04   C03  C02  O01   121.87  30.0  1
 9A7  Var_03  H053  C05  C04  C03  -119.60  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
 9A7  plan-1  C02   0.020
 9A7  plan-1  C03   0.020
 9A7  plan-1  C04   0.020
 9A7  plan-1  C05   0.020
 9A7  plan-1  H031  0.020
 9A7  plan-1  H041  0.020

