# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 00:11:50 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: (4-tert-butylphenyl)acetaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(CC=O)cc1
#
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
 TB2  TB2  (4-tert-butylphenyl)acetaldehyde  ligand  29  13  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TB2
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
 TB2  C1    C  C1    0   0.191  -3.7699   0.1790  -0.5672
 TB2  O1    O  O     0  -0.375  -4.6332  -0.6393  -0.7582
 TB2  C2    C  CH2   0  -0.627  -3.0602   0.3947   0.7412
 TB2  C3    C  CR6   0   0.069  -1.5736   0.2673   0.5353
 TB2  C4    C  CR16  0  -0.283  -0.7805   1.3794   0.2655
 TB2  C5    C  CR16  0  -0.296   0.5801   1.2435   0.0418
 TB2  C6    C  CR6   0   0.187   1.2083  -0.0039   0.0787
 TB2  C7    C  CR16  0  -0.323   0.4044  -1.1107   0.3429
 TB2  C8    C  CR16  0  -0.264  -0.9609  -0.9791   0.5638
 TB2  C9    C  CT    0  -0.172   2.7104  -0.1085  -0.1597
 TB2  C10   C  CH3   0  -0.632   3.4500   0.7739   0.8548
 TB2  C11   C  CH3   0  -0.665   3.2190  -1.5421  -0.0049
 TB2  C12   C  CH3   0  -0.629   3.0363   0.3705  -1.5808
 TB2  H1    H  H     0   0.196  -3.4262   0.8442  -1.3801
 TB2  H2    H  HCH2  0   0.290  -3.3034   1.4066   1.0805
 TB2  H2A   H  HCH2  0   0.275  -3.4286  -0.3117   1.4856
 TB2  H4    H  HCR6  0   0.250  -1.2279   2.3664   0.2397
 TB2  H5    H  HCR6  0   0.246   1.1593   2.1376  -0.1546
 TB2  H7    H  HCR6  0   0.251   0.8327  -2.1031   0.3841
 TB2  H8    H  HCR6  0   0.251  -1.5511  -1.8650   0.7688
 TB2  H10   H  HCH3  0   0.229   3.2245   0.4703   1.8786
 TB2  H10A  H  HCH3  0   0.228   4.5292   0.6923   0.7096
 TB2  H10B  H  HCH3  0   0.228   3.1854   1.8269   0.7521
 TB2  H11   H  HCH3  0   0.230   2.7603  -2.2209  -0.7259
 TB2  H11A  H  HCH3  0   0.237   4.2969  -1.5715  -0.1721
 TB2  H11B  H  HCH3  0   0.230   3.0317  -1.9348   0.9964
 TB2  H12   H  HCH3  0   0.227   2.7546   1.4129  -1.7358
 TB2  H12A  H  HCH3  0   0.227   4.1091   0.2902  -1.7685
 TB2  H12B  H  HCH3  0   0.228   2.5182  -0.2305  -2.3302

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
 TB2  C1   O1    double    1.205  0.020  1.205
 TB2  C1   C2    single    1.504  0.020  1.504
 TB2  C2   C3    single    1.506  0.020  1.506
 TB2  C3   C4    aromatic  1.392  0.020  1.392
 TB2  C3   C8    aromatic  1.389  0.020  1.389
 TB2  C4   C5    aromatic  1.386  0.020  1.386
 TB2  C5   C6    aromatic  1.397  0.020  1.397
 TB2  C6   C7    aromatic  1.393  0.020  1.393
 TB2  C6   C9    single    1.525  0.020  1.525
 TB2  C7   C8    aromatic  1.389  0.020  1.389
 TB2  C9   C10   single    1.535  0.020  1.535
 TB2  C9   C11   single    1.529  0.020  1.529
 TB2  C9   C12   single    1.535  0.020  1.535
 TB2  C1   H1    single    0.930  0.020  1.080
 TB2  C2   H2    single    0.970  0.020  1.090
 TB2  C2   H2A   single    0.970  0.020  1.090
 TB2  C4   H4    single    0.930  0.020  1.080
 TB2  C5   H5    single    0.930  0.020  1.080
 TB2  C7   H7    single    0.930  0.020  1.080
 TB2  C8   H8    single    0.930  0.020  1.080
 TB2  C10  H10   single    0.970  0.020  1.090
 TB2  C10  H10A  single    0.970  0.020  1.090
 TB2  C10  H10B  single    0.970  0.020  1.090
 TB2  C11  H11   single    0.970  0.020  1.090
 TB2  C11  H11A  single    0.970  0.020  1.090
 TB2  C11  H11B  single    0.970  0.020  1.090
 TB2  C12  H12   single    0.970  0.020  1.090
 TB2  C12  H12A  single    0.970  0.020  1.090
 TB2  C12  H12B  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
 TB2  H1    C1   C2    114.00  3.000
 TB2  H1    C1   O1    121.00  3.000
 TB2  C2    C1   O1    125.00  3.000
 TB2  H2A   C2   H2    108.19  3.000
 TB2  H2A   C2   C3    111.84  3.000
 TB2  H2    C2   C3    109.87  3.000
 TB2  H2A   C2   C1    109.97  3.000
 TB2  H2    C2   C1    107.30  3.000
 TB2  C3    C2   C1    109.55  3.000
 TB2  C8    C3   C4    117.99  3.000
 TB2  C8    C3   C2    120.56  3.000
 TB2  C4    C3   C2    121.41  3.000
 TB2  H4    C4   C5    119.39  3.000
 TB2  H4    C4   C3    119.78  3.000
 TB2  C5    C4   C3    120.82  3.000
 TB2  H5    C5   C6    120.09  3.000
 TB2  H5    C5   C4    118.25  3.000
 TB2  C6    C5   C4    121.66  3.000
 TB2  C9    C6   C7    122.94  3.000
 TB2  C9    C6   C5    120.01  3.000
 TB2  C7    C6   C5    117.06  3.000
 TB2  H7    C7   C8    118.03  3.000
 TB2  H7    C7   C6    120.50  3.000
 TB2  C8    C7   C6    121.47  3.000
 TB2  H8    C8   C7    119.19  3.000
 TB2  H8    C8   C3    119.81  3.000
 TB2  C7    C8   C3    121.00  3.000
 TB2  C12   C9   C11   108.41  3.000
 TB2  C12   C9   C10   109.29  3.000
 TB2  C11   C9   C10   108.17  3.000
 TB2  C12   C9   C6    109.43  3.000
 TB2  C11   C9   C6    112.10  3.000
 TB2  C10   C9   C6    109.39  3.000
 TB2  H10B  C10  H10A  107.42  3.000
 TB2  H10B  C10  H10   107.86  3.000
 TB2  H10A  C10  H10   107.94  3.000
 TB2  H10B  C10  C9    112.09  3.000
 TB2  H10A  C10  C9    110.21  3.000
 TB2  H10   C10  C9    111.14  3.000
 TB2  H11B  C11  H11A  107.48  3.000
 TB2  H11B  C11  H11   108.07  3.000
 TB2  H11A  C11  H11   107.28  3.000
 TB2  H11B  C11  C9    111.90  3.000
 TB2  H11A  C11  C9    109.78  3.000
 TB2  H11   C11  C9    112.12  3.000
 TB2  H12B  C12  H12A  107.93  3.000
 TB2  H12B  C12  H12   107.82  3.000
 TB2  H12A  C12  H12   107.43  3.000
 TB2  H12B  C12  C9    111.29  3.000
 TB2  H12A  C12  C9    110.17  3.000
 TB2  H12   C12  C9    112.03  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
 TB2  CONST_01  C6   C5   C4  C3    0.00   0.0  0
 TB2  CONST_02  C6   C7   C8  C3    0.00   0.0  0
 TB2  CONST_03  C7   C8   C3  C4    0.00   0.0  0
 TB2  CONST_04  C7   C6   C5  C4    0.00   0.0  0
 TB2  CONST_05  C8   C3   C4  C5    0.00   0.0  0
 TB2  CONST_06  C8   C7   C6  C5    0.00   0.0  0
 TB2  CONST_07  C5   C4   C3  C2  180.00   0.0  0
 TB2  CONST_08  C7   C8   C3  C2  180.00   0.0  0
 TB2  CONST_09  C9   C6   C5  C4  180.00   0.0  0
 TB2  CONST_10  C9   C6   C7  C8  180.00   0.0  0
 TB2  CONST_11  H5   C5   C4  C3  180.00   0.0  0
 TB2  CONST_12  H7   C7   C8  C3  180.00   0.0  0
 TB2  CONST_13  H8   C8   C3  C4  180.00   0.0  0
 TB2  CONST_14  H4   C4   C5  C6  180.00   0.0  0
 TB2  Var_01    C4   C3   C2  C1   92.88  30.0  2
 TB2  Var_02    C10  C9   C6  C5   56.97  30.0  2
 TB2  Var_03    C3   C2   C1  O1  124.41  30.0  3
 TB2  Var_04    H10  C10  C9  C6   59.17  30.0  3
 TB2  Var_05    H11  C11  C9  C6   61.49  30.0  3
 TB2  Var_06    H12  C12  C9  C6   61.10  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
 TB2  plan-1  C2  0.020
 TB2  plan-1  C3  0.020
 TB2  plan-1  C4  0.020
 TB2  plan-1  C5  0.020
 TB2  plan-1  C6  0.020
 TB2  plan-1  C7  0.020
 TB2  plan-1  C8  0.020
 TB2  plan-1  C9  0.020
 TB2  plan-1  H4  0.020
 TB2  plan-1  H5  0.020
 TB2  plan-1  H7  0.020
 TB2  plan-1  H8  0.020
 TB2  plan-2  C1  0.020
 TB2  plan-2  O1  0.020
 TB2  plan-2  C2  0.020
 TB2  plan-2  H1  0.020

