# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 13 09:26:32 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: cyclopropylmethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC1CC1
#
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
 09V  09V  'cyclopropylmethanol      '  ligand  13  5  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_09V
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
 09V  O1  O  OH1   0  -0.674   1.8672   0.5003   0.0903
 09V  C1  C  CH2   0  -0.149   0.8824  -0.4900   0.3041
 09V  C2  C  CH1   0  -0.272  -0.3509  -0.1242  -0.4634
 09V  C3  C  CH2   0  -0.495  -1.6854  -0.5890   0.0322
 09V  C4  C  CH2   0  -0.484  -1.3189   0.8621   0.1123
 09V  H1  H  HOH1  0   0.451   2.6741   0.2168   0.5295
 09V  H2  H  HCH2  0   0.200   1.2352  -1.4773  -0.0212
 09V  H3  H  HCH2  0   0.185   0.6290  -0.5815   1.3696
 09V  H4  H  HCH1  0   0.253  -0.2255  -0.1035  -1.5418
 09V  H5  H  HCH2  0   0.251  -2.4212  -0.8926  -0.7011
 09V  H6  H  HCH2  0   0.244  -1.7193  -1.1578   0.9540
 09V  H7  H  HCH2  0   0.242  -1.0996   1.2770   1.0888
 09V  H8  H  HCH2  0   0.248  -1.8102   1.5523  -0.5615

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
 09V  O1  C1  single  1.413  0.020  1.413
 09V  C1  C2  single  1.498  0.020  1.498
 09V  C4  C2  single  1.497  0.020  1.497
 09V  C4  C3  single  1.499  0.020  1.499
 09V  C2  C3  single  1.498  0.020  1.498
 09V  O1  H1  single  0.850  0.020  0.980
 09V  C1  H2  single  0.970  0.020  1.090
 09V  C1  H3  single  0.970  0.020  1.090
 09V  C2  H4  single  0.970  0.020  1.090
 09V  C3  H5  single  0.970  0.020  1.090
 09V  C3  H6  single  0.970  0.020  1.090
 09V  C4  H7  single  0.970  0.020  1.090
 09V  C4  H8  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
 09V  H1  O1  C1  108.01  3.000
 09V  H3  C1  H2  106.65  3.000
 09V  H3  C1  C2  109.11  3.000
 09V  H2  C1  C2  109.41  3.000
 09V  H3  C1  O1  111.45  3.000
 09V  H2  C1  O1  111.19  3.000
 09V  C2  C1  O1  108.97  3.000
 09V  H4  C2  C4  116.36  3.000
 09V  H4  C2  C3  115.95  3.000
 09V  C4  C2  C3   60.06  3.000
 09V  H4  C2  C1  114.74  3.000
 09V  C3  C2  C1  119.23  3.000
 09V  C4  C2  C1  119.75  3.000
 09V  H6  C3  H5  114.07  3.000
 09V  H6  C3  C4  118.06  3.000
 09V  H5  C3  C4  118.30  3.000
 09V  H6  C3  C2  118.19  3.000
 09V  H5  C3  C2  117.94  3.000
 09V  C4  C3  C2   59.95  3.000
 09V  H8  C4  H7  114.13  3.000
 09V  H8  C4  C3  118.23  3.000
 09V  H7  C4  C3  117.93  3.000
 09V  H8  C4  C2  118.30  3.000
 09V  H7  C4  C2  117.90  3.000
 09V  C3  C4  C2   59.98  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
 09V  Var_01  C3  C4  C2  C1  -108.65  30.0  1
 09V  Var_02  H5  C3  C4  C2  -107.66  30.0  1
 09V  Var_03  C4  C2  C1  O1   -82.01  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 09V  chir_01  C2  C1  C4  C3  both

