# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 18:30:11 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: (2R)-butan-2-ylbenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C)c1ccccc1
#
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
 3GY  3GY  '(2R)-butan-2-ylbenzene   '  ligand  24  10  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3GY
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
 3GY  CAA  C  CH3   0  -0.671   3.5400   0.1542   0.7857
 3GY  CAH  C  CH2   0  -0.407   2.0486  -0.1475   0.8521
 3GY  CAJ  C  CH1   0  -0.315   1.2592   0.3525  -0.3653
 3GY  CAB  C  CH3   0  -0.655   1.7183  -0.3030  -1.6688
 3GY  CAI  C  CR6   0   0.177  -0.2251   0.1681  -0.1535
 3GY  CAF  C  CR16  0  -0.336  -1.0818   1.2653  -0.1145
 3GY  CAD  C  CR16  0  -0.238  -2.4474   1.1045   0.0891
 3GY  CAC  C  CR16  0  -0.277  -2.9814  -0.1650   0.2575
 3GY  CAE  C  CR16  0  -0.239  -2.1386  -1.2696   0.2204
 3GY  CAG  C  CR16  0  -0.315  -0.7763  -1.1027   0.0162
 3GY  H1   H  HCH3  0   0.231   4.0348  -0.1288   1.7155
 3GY  H2   H  HCH3  0   0.223   4.0321  -0.3885  -0.0217
 3GY  H3   H  HCH3  0   0.218   3.7193   1.2194   0.6266
 3GY  H4   H  HCH2  0   0.216   1.8974  -1.2255   0.9676
 3GY  H5   H  HCH2  0   0.226   1.6295   0.3148   1.7502
 3GY  H6   H  HCH1  0   0.232   1.4446   1.4289  -0.4566
 3GY  H7   H  HCH3  0   0.232   1.1491   0.0769  -2.5180
 3GY  H8   H  HCH3  0   0.234   2.7718  -0.1006  -1.8634
 3GY  H9   H  HCH3  0   0.219   1.5912  -1.3871  -1.6396
 3GY  H10  H  HCR6  0   0.245  -0.6761   2.2621  -0.2460
 3GY  H11  H  HCR6  0   0.251  -3.0937   1.9726   0.1167
 3GY  H12  H  HCR6  0   0.252  -4.0444  -0.2943   0.4152
 3GY  H13  H  HCR6  0   0.251  -2.5437  -2.2650   0.3524
 3GY  H14  H  HCR6  0   0.246  -0.1358  -1.9768  -0.0082

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
 3GY  CAA  CAH  single    1.523  0.020  1.523
 3GY  CAH  CAJ  single    1.535  0.020  1.535
 3GY  CAG  CAE  aromatic  1.388  0.020  1.388
 3GY  CAG  CAI  aromatic  1.396  0.020  1.396
 3GY  CAE  CAC  aromatic  1.390  0.020  1.390
 3GY  CAJ  CAI  single    1.511  0.020  1.511
 3GY  CAJ  CAB  single    1.530  0.020  1.530
 3GY  CAI  CAF  aromatic  1.393  0.020  1.393
 3GY  CAC  CAD  aromatic  1.388  0.020  1.388
 3GY  CAF  CAD  aromatic  1.390  0.020  1.390
 3GY  CAA  H1   single    0.970  0.020  1.090
 3GY  CAA  H2   single    0.970  0.020  1.090
 3GY  CAA  H3   single    0.970  0.020  1.090
 3GY  CAH  H4   single    0.970  0.020  1.090
 3GY  CAH  H5   single    0.970  0.020  1.090
 3GY  CAJ  H6   single    0.970  0.020  1.090
 3GY  CAB  H7   single    0.970  0.020  1.090
 3GY  CAB  H8   single    0.970  0.020  1.090
 3GY  CAB  H9   single    0.970  0.020  1.090
 3GY  CAF  H10  single    0.930  0.020  1.080
 3GY  CAD  H11  single    0.930  0.020  1.080
 3GY  CAC  H12  single    0.930  0.020  1.080
 3GY  CAE  H13  single    0.930  0.020  1.080
 3GY  CAG  H14  single    0.930  0.020  1.080

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
 3GY  H3   CAA  H2   107.68  3.000
 3GY  H3   CAA  H1   107.64  3.000
 3GY  H2   CAA  H1   107.30  3.000
 3GY  H3   CAA  CAH  111.12  3.000
 3GY  H2   CAA  CAH  112.06  3.000
 3GY  H1   CAA  CAH  110.83  3.000
 3GY  H5   CAH  H4   106.07  3.000
 3GY  H5   CAH  CAJ  108.46  3.000
 3GY  H4   CAH  CAJ  109.48  3.000
 3GY  H5   CAH  CAA  109.10  3.000
 3GY  H4   CAH  CAA  109.57  3.000
 3GY  CAJ  CAH  CAA  113.86  3.000
 3GY  H6   CAJ  CAI  107.32  3.000
 3GY  H6   CAJ  CAB  107.40  3.000
 3GY  CAI  CAJ  CAB  111.23  3.000
 3GY  H6   CAJ  CAH  107.40  3.000
 3GY  CAB  CAJ  CAH  112.46  3.000
 3GY  CAI  CAJ  CAH  110.76  3.000
 3GY  H9   CAB  H8   107.55  3.000
 3GY  H9   CAB  H7   107.81  3.000
 3GY  H8   CAB  H7   107.50  3.000
 3GY  H9   CAB  CAJ  111.58  3.000
 3GY  H8   CAB  CAJ  111.26  3.000
 3GY  H7   CAB  CAJ  110.96  3.000
 3GY  CAG  CAI  CAF  118.10  3.000
 3GY  CAF  CAI  CAJ  120.81  3.000
 3GY  CAG  CAI  CAJ  121.08  3.000
 3GY  H10  CAF  CAD  119.45  3.000
 3GY  H10  CAF  CAI  119.40  3.000
 3GY  CAD  CAF  CAI  121.15  3.000
 3GY  H11  CAD  CAC  120.05  3.000
 3GY  H11  CAD  CAF  119.83  3.000
 3GY  CAC  CAD  CAF  120.12  3.000
 3GY  H12  CAC  CAE  120.30  3.000
 3GY  H12  CAC  CAD  120.33  3.000
 3GY  CAE  CAC  CAD  119.37  3.000
 3GY  H13  CAE  CAG  119.73  3.000
 3GY  H13  CAE  CAC  120.03  3.000
 3GY  CAG  CAE  CAC  120.24  3.000
 3GY  H14  CAG  CAE  119.10  3.000
 3GY  H14  CAG  CAI  119.88  3.000
 3GY  CAE  CAG  CAI  121.01  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
 3GY  CONST_01  CAC  CAE  CAG  CAI    0.00   0.0  0
 3GY  CONST_02  CAC  CAD  CAF  CAI    0.00   0.0  0
 3GY  CONST_03  CAE  CAG  CAI  CAF    0.00   0.0  0
 3GY  CONST_04  CAE  CAC  CAD  CAF    0.00   0.0  0
 3GY  CONST_05  CAG  CAE  CAC  CAD    0.00   0.0  0
 3GY  CONST_06  CAG  CAI  CAF  CAD    0.00   0.0  0
 3GY  CONST_07  CAE  CAG  CAI  CAJ  180.00   0.0  0
 3GY  CONST_08  CAD  CAF  CAI  CAJ  180.00   0.0  0
 3GY  CONST_09  H13  CAE  CAG  CAI  180.00   0.0  0
 3GY  CONST_10  H11  CAD  CAF  CAI  180.00   0.0  0
 3GY  CONST_11  H14  CAG  CAI  CAF  180.00   0.0  0
 3GY  CONST_12  H12  CAC  CAD  CAF  180.00   0.0  0
 3GY  CONST_13  H10  CAF  CAD  CAC  180.00   0.0  0
 3GY  Var_01    H1   CAA  CAH  CAJ  174.19  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
 3GY  chir_01  CAJ  CAH  CAI  CAB  positiv

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
 3GY  plan-1  CAJ  0.020
 3GY  plan-1  CAI  0.020
 3GY  plan-1  CAF  0.020
 3GY  plan-1  CAD  0.020
 3GY  plan-1  CAC  0.020
 3GY  plan-1  CAE  0.020
 3GY  plan-1  CAG  0.020
 3GY  plan-1  H10  0.020
 3GY  plan-1  H11  0.020
 3GY  plan-1  H12  0.020
 3GY  plan-1  H13  0.020
 3GY  plan-1  H14  0.020

