# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 15:47:36 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: (2-methylpropyl)benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Cc1ccccc1
#
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
 I4B  I4B  '(2-methylpropyl)benzene  '  ligand  24  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_I4B
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
 I4B  C1    C  CR6   0   0.142  -0.1870  -0.4561  -0.3194
 I4B  C2    C  CR16  0  -0.314   0.9916  -0.7419  -1.0051
 I4B  C3    C  CR16  0  -0.241   1.1506  -0.3816  -2.3378
 I4B  C4    C  CR16  0  -0.276   0.1281   0.2748  -3.0092
 I4B  C5    C  CR16  0  -0.241  -1.0532   0.5660  -2.3374
 I4B  C6    C  CR16  0  -0.311  -1.2063   0.2023  -1.0067
 I4B  C1'   C  CH2   0  -0.492  -0.3588  -0.8231   1.1278
 I4B  C2'   C  CH1   0  -0.228  -0.1980   0.3612   2.0924
 I4B  C3'   C  CH3   0  -0.656  -0.5191  -0.0804   3.5160
 I4B  C4'   C  CH3   0  -0.650   1.1965   0.9704   2.0120
 I4B  H2    H  HCR6  0   0.243   1.7963  -1.2533  -0.4895
 I4B  H3    H  HCR6  0   0.251   2.0745  -0.6166  -2.8513
 I4B  H4    H  HCR6  0   0.251   0.2496   0.5554  -4.0475
 I4B  H5    H  HCR6  0   0.251  -1.8592   1.0736  -2.8522
 I4B  H6    H  HCR6  0   0.244  -2.1350   0.4297  -0.4945
 I4B  H1'1  H  HCH2  0   0.232   0.3639  -1.5987   1.4001
 I4B  H1'2  H  HCH2  0   0.240  -1.3520  -1.2576   1.2750
 I4B  H2'   H  HCH1  0   0.219  -0.9253   1.1297   1.8056
 I4B  H3'1  H  HCH3  0   0.227  -0.4289   0.7508   4.2167
 I4B  H3'2  H  HCH3  0   0.225  -1.5351  -0.4720   3.5919
 I4B  H3'3  H  HCH3  0   0.214   0.1635  -0.8670   3.8471
 I4B  H4'1  H  HCH3  0   0.211   1.9600   0.2263   2.2539
 I4B  H4'2  H  HCH3  0   0.229   1.4158   1.3565   1.0159
 I4B  H4'3  H  HCH3  0   0.226   1.3035   1.7960   2.7177

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
 I4B  C1   C2    aromatic  1.393  0.020  1.393
 I4B  C1   C6    aromatic  1.395  0.020  1.395
 I4B  C1   C1'   single    1.503  0.020  1.503
 I4B  C2   C3    aromatic  1.390  0.020  1.390
 I4B  C2   H2    single    0.930  0.020  1.080
 I4B  C3   C4    aromatic  1.388  0.020  1.388
 I4B  C3   H3    single    0.930  0.020  1.080
 I4B  C4   C5    aromatic  1.390  0.020  1.390
 I4B  C4   H4    single    0.930  0.020  1.080
 I4B  C5   C6    aromatic  1.388  0.020  1.388
 I4B  C5   H5    single    0.930  0.020  1.080
 I4B  C6   H6    single    0.930  0.020  1.080
 I4B  C1'  C2'   single    1.536  0.020  1.536
 I4B  C1'  H1'1  single    0.970  0.020  1.090
 I4B  C1'  H1'2  single    0.970  0.020  1.090
 I4B  C2'  C3'   single    1.525  0.020  1.525
 I4B  C2'  C4'   single    1.524  0.020  1.524
 I4B  C2'  H2'   single    0.970  0.020  1.090
 I4B  C3'  H3'1  single    0.970  0.020  1.090
 I4B  C3'  H3'2  single    0.970  0.020  1.090
 I4B  C3'  H3'3  single    0.970  0.020  1.090
 I4B  C4'  H4'1  single    0.970  0.020  1.090
 I4B  C4'  H4'2  single    0.970  0.020  1.090
 I4B  C4'  H4'3  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
 I4B  C1'   C1   C6    120.42  3.000
 I4B  C1'   C1   C2    121.37  3.000
 I4B  C6    C1   C2    118.20  3.000
 I4B  H2    C2   C3    119.57  3.000
 I4B  H2    C2   C1    119.39  3.000
 I4B  C3    C2   C1    121.05  3.000
 I4B  H3    C3   C4    120.11  3.000
 I4B  H3    C3   C2    119.75  3.000
 I4B  C4    C3   C2    120.13  3.000
 I4B  H4    C4   C5    120.32  3.000
 I4B  H4    C4   C3    120.25  3.000
 I4B  C5    C4   C3    119.43  3.000
 I4B  H5    C5   C6    119.77  3.000
 I4B  H5    C5   C4    120.08  3.000
 I4B  C6    C5   C4    120.15  3.000
 I4B  H6    C6   C5    119.49  3.000
 I4B  H6    C6   C1    119.47  3.000
 I4B  C5    C6   C1    121.04  3.000
 I4B  H1'2  C1'  H1'1  106.53  3.000
 I4B  H1'2  C1'  C2'   108.47  3.000
 I4B  H1'1  C1'  C2'   108.73  3.000
 I4B  H1'2  C1'  C1    109.29  3.000
 I4B  H1'1  C1'  C1    109.70  3.000
 I4B  C2'   C1'  C1    113.86  3.000
 I4B  H2'   C2'  C4'   108.25  3.000
 I4B  H2'   C2'  C3'   107.91  3.000
 I4B  C4'   C2'  C3'   110.96  3.000
 I4B  H2'   C2'  C1'   107.86  3.000
 I4B  C4'   C2'  C1'   111.77  3.000
 I4B  C3'   C2'  C1'   109.94  3.000
 I4B  H3'3  C3'  H3'2  107.59  3.000
 I4B  H3'3  C3'  H3'1  107.58  3.000
 I4B  H3'2  C3'  H3'1  107.79  3.000
 I4B  H3'3  C3'  C2'   111.09  3.000
 I4B  H3'2  C3'  C2'   111.40  3.000
 I4B  H3'1  C3'  C2'   111.20  3.000
 I4B  H4'3  C4'  H4'2  107.64  3.000
 I4B  H4'3  C4'  H4'1  107.67  3.000
 I4B  H4'2  C4'  H4'1  107.61  3.000
 I4B  H4'3  C4'  C2'   110.98  3.000
 I4B  H4'2  C4'  C2'   111.94  3.000
 I4B  H4'1  C4'  C2'   110.81  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
 I4B  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 I4B  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 I4B  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 I4B  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 I4B  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 I4B  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 I4B  CONST_07  C1'   C1   C2   C3    180.00   0.0  0
 I4B  CONST_08  C1'   C1   C6   C5    180.00   0.0  0
 I4B  CONST_09  H3    C3   C2   C1    180.00   0.0  0
 I4B  CONST_10  H5    C5   C6   C1    180.00   0.0  0
 I4B  CONST_11  H6    C6   C1   C2    180.00   0.0  0
 I4B  CONST_12  H4    C4   C3   C2    180.00   0.0  0
 I4B  CONST_13  H2    C2   C3   C4    180.00   0.0  0
 I4B  Var_01    C2'   C1'  C1   C2    102.44  30.0  2
 I4B  Var_02    C3'   C2'  C1'  C1    174.64  30.0  3
 I4B  Var_03    H3'1  C3'  C2'  C1'  -178.96  30.0  3
 I4B  Var_04    H4'1  C4'  C2'  C1'   -59.19  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
 I4B  plan-1  C1   0.020
 I4B  plan-1  C2   0.020
 I4B  plan-1  C3   0.020
 I4B  plan-1  C4   0.020
 I4B  plan-1  C5   0.020
 I4B  plan-1  C6   0.020
 I4B  plan-1  C1'  0.020
 I4B  plan-1  H2   0.020
 I4B  plan-1  H3   0.020
 I4B  plan-1  H4   0.020
 I4B  plan-1  H5   0.020
 I4B  plan-1  H6   0.020

