# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 10:03:36 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2-(1-methylethyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccccc1O
#
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
 IP0  IP0  '2-(1-methylethyl)phenol  '  ligand  22  10  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IP0
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
 IP0  C8   C  CH3   0  -0.646  -2.4038   0.4399   1.2204
 IP0  C7   C  CH1   0  -0.320  -1.7133  -0.2008   0.0170
 IP0  C9   C  CH3   0  -0.641  -2.3516   0.2626  -1.2936
 IP0  C2   C  CR6   0   0.081  -0.2253   0.0740   0.0119
 IP0  C3   C  CR16  0  -0.310   0.2500   1.3847   0.0623
 IP0  C4   C  CR16  0  -0.253   1.6058   1.6743   0.0468
 IP0  C5   C  CR16  0  -0.270   2.5279   0.6384  -0.0228
 IP0  C6   C  CR16  0  -0.317   2.0809  -0.6719  -0.0841
 IP0  C1   C  CR6   0   0.260   0.7179  -0.9549  -0.0681
 IP0  O1   O  OH1   0  -0.664   0.3272  -2.2690  -0.0796
 IP0  H8   H  HCH3  0   0.218  -2.3674   1.5297   1.1750
 IP0  H8A  H  HCH3  0   0.231  -3.4559   0.1527   1.2529
 IP0  H8B  H  HCH3  0   0.231  -1.9420   0.1287   2.1579
 IP0  H7   H  HCH1  0   0.240  -1.8588  -1.2799   0.0936
 IP0  H9   H  HCH3  0   0.219  -2.2501   1.3420  -1.4240
 IP0  H9A  H  HCH3  0   0.230  -1.8884  -0.2209  -2.1547
 IP0  H9B  H  HCH3  0   0.229  -3.4171   0.0267  -1.3092
 IP0  H3   H  HCR6  0   0.248  -0.4586   2.2024   0.1223
 IP0  H4   H  HCR6  0   0.251   1.9396   2.7030   0.0917
 IP0  H5   H  HCR6  0   0.254   3.5899   0.8467  -0.0352
 IP0  H6   H  HCR6  0   0.258   2.7884  -1.4906  -0.1316
 IP0  HO1  H  HOH1  0   0.471   0.0565  -2.5267  -0.9677

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
 IP0  C8  C7   single    1.528  0.020  1.528
 IP0  C7  C9   single    1.530  0.020  1.530
 IP0  C7  C2   single    1.513  0.020  1.513
 IP0  C2  C3   aromatic  1.395  0.020  1.395
 IP0  C2  C1   aromatic  1.398  0.020  1.398
 IP0  C3  C4   aromatic  1.386  0.020  1.386
 IP0  C4  C5   aromatic  1.389  0.020  1.389
 IP0  C5  C6   aromatic  1.386  0.020  1.386
 IP0  C6  C1   aromatic  1.392  0.020  1.392
 IP0  C1  O1   single    1.371  0.020  1.371
 IP0  C8  H8   single    0.970  0.020  1.090
 IP0  C8  H8A  single    0.970  0.020  1.090
 IP0  C8  H8B  single    0.970  0.020  1.090
 IP0  C7  H7   single    0.970  0.020  1.090
 IP0  C9  H9   single    0.970  0.020  1.090
 IP0  C9  H9A  single    0.970  0.020  1.090
 IP0  C9  H9B  single    0.970  0.020  1.090
 IP0  C3  H3   single    0.930  0.020  1.080
 IP0  C4  H4   single    0.930  0.020  1.080
 IP0  C5  H5   single    0.930  0.020  1.080
 IP0  C6  H6   single    0.930  0.020  1.080
 IP0  O1  HO1  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
 IP0  H8B  C8  H8A  107.91  3.000
 IP0  H8B  C8  H8   107.85  3.000
 IP0  H8A  C8  H8   107.23  3.000
 IP0  H8B  C8  C7   111.47  3.000
 IP0  H8A  C8  C7   110.41  3.000
 IP0  H8   C8  C7   111.77  3.000
 IP0  H7   C7  C2   108.11  3.000
 IP0  H7   C7  C9   107.70  3.000
 IP0  C2   C7  C9   110.64  3.000
 IP0  H7   C7  C8   107.40  3.000
 IP0  C2   C7  C8   111.77  3.000
 IP0  C9   C7  C8   111.05  3.000
 IP0  H9B  C9  H9A  107.91  3.000
 IP0  H9B  C9  H9   107.62  3.000
 IP0  H9A  C9  H9   107.72  3.000
 IP0  H9B  C9  C7   110.74  3.000
 IP0  H9A  C9  C7   111.40  3.000
 IP0  H9   C9  C7   111.28  3.000
 IP0  C1   C2  C3   117.62  3.000
 IP0  C1   C2  C7   122.00  3.000
 IP0  C3   C2  C7   120.37  3.000
 IP0  H3   C3  C4   118.84  3.000
 IP0  H3   C3  C2   119.22  3.000
 IP0  C4   C3  C2   121.94  3.000
 IP0  H4   C4  C5   120.42  3.000
 IP0  H4   C4  C3   119.98  3.000
 IP0  C5   C4  C3   119.61  3.000
 IP0  H5   C5  C6   119.86  3.000
 IP0  H5   C5  C4   120.57  3.000
 IP0  C6   C5  C4   119.56  3.000
 IP0  H6   C6  C1   119.10  3.000
 IP0  H6   C6  C5   120.39  3.000
 IP0  C1   C6  C5   120.50  3.000
 IP0  O1   C1  C6   118.28  3.000
 IP0  O1   C1  C2   120.90  3.000
 IP0  C6   C1  C2   120.77  3.000
 IP0  HO1  O1  C1   110.14  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
 IP0  CONST_01  C5  C4  C3  C2    0.00   0.0  0
 IP0  CONST_02  C5  C6  C1  C2    0.00   0.0  0
 IP0  CONST_03  C6  C1  C2  C3    0.00   0.0  0
 IP0  CONST_04  C6  C5  C4  C3    0.00   0.0  0
 IP0  CONST_05  C1  C2  C3  C4    0.00   0.0  0
 IP0  CONST_06  C1  C6  C5  C4    0.00   0.0  0
 IP0  CONST_07  C4  C3  C2  C7  180.00   0.0  0
 IP0  CONST_08  C6  C1  C2  C7  180.00   0.0  0
 IP0  CONST_09  O1  C1  C2  C3  180.00   0.0  0
 IP0  CONST_10  O1  C1  C6  C5  180.00   0.0  0
 IP0  CONST_11  H4  C4  C3  C2  180.00   0.0  0
 IP0  CONST_12  H6  C6  C1  C2  180.00   0.0  0
 IP0  CONST_13  H5  C5  C4  C3  180.00   0.0  0
 IP0  CONST_14  H3  C3  C4  C5  180.00   0.0  0
 IP0  Var_01    C3  C2  C7  C8  -55.32  30.0  2
 IP0  Var_02    H8  C8  C7  C2   65.93  30.0  3
 IP0  Var_03    H9  C9  C7  C2  -62.75  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
 IP0  plan-1  C7  0.020
 IP0  plan-1  C2  0.020
 IP0  plan-1  C3  0.020
 IP0  plan-1  C4  0.020
 IP0  plan-1  C5  0.020
 IP0  plan-1  C6  0.020
 IP0  plan-1  C1  0.020
 IP0  plan-1  O1  0.020
 IP0  plan-1  H3  0.020
 IP0  plan-1  H4  0.020
 IP0  plan-1  H5  0.020
 IP0  plan-1  H6  0.020

