# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 23:04:57 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 2,4,6-tri(propan-2-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cc(C(C)C)c(C(O)=O)c(c1)C(C)C
#
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
 76D  76D  '2,4,6-tri(propan-2-yl)benzoic acid'  ligand  41  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_76D
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
 76D  OAG  O  O      0  -0.605   2.9581   0.9584   1.0560
 76D  CAK  C  C      0   0.316   2.3362   0.7894  -0.0110
 76D  OAH  O  OC    -1  -0.590   2.7514   1.0087  -1.1650
 76D  CAO  C  CR6    0  -0.145   0.9125   0.2648   0.0926
 76D  CAM  C  CR6    0   0.173  -0.1606   1.1649   0.0945
 76D  CAQ  C  CH1    0  -0.320   0.0721   2.6615   0.0110
 76D  CAD  C  CH3    0  -0.639  -0.1264   3.1428  -1.4266
 76D  CAC  C  CH3    0  -0.651  -0.7998   3.4576   0.9807
 76D  CAI  C  CR16   0  -0.419  -1.4611   0.6715   0.1198
 76D  CAL  C  CR6    0   0.223  -1.7286  -0.6927   0.1544
 76D  CAP  C  CH1    0  -0.327  -3.1479  -1.2125   0.1790
 76D  CAB  C  CH3    0  -0.641  -3.8721  -0.8068   1.4630
 76D  CAA  C  CH3    0  -0.643  -3.9348  -0.7697  -1.0543
 76D  CAJ  C  CR16   0  -0.442  -0.6488  -1.5656   0.1757
 76D  CAN  C  CR6    0   0.164   0.6682  -1.1120   0.1536
 76D  CAR  C  CH1    0  -0.315   1.8140  -2.1052   0.1295
 76D  CAF  C  CH3    0  -0.658   1.5671  -3.3440   0.9882
 76D  CAE  C  CH3    0  -0.643   2.1369  -2.5032  -1.3123
 76D  H2   H  HCH1   0   0.235   1.1083   2.8655   0.2902
 76D  H3   H  HCH3   0   0.213  -1.1552   2.9785  -1.7555
 76D  H4   H  HCH3   0   0.221   0.0865   4.2099  -1.5175
 76D  H5   H  HCH3   0   0.229   0.5358   2.6080  -2.1074
 76D  H6   H  HCH3   0   0.228  -0.6383   3.1422   2.0123
 76D  H7   H  HCH3   0   0.228  -0.5601   4.5203   0.9163
 76D  H8   H  HCH3   0   0.217  -1.8641   3.3545   0.7632
 76D  H9   H  HCR6   0   0.224  -2.2901   1.3711   0.1042
 76D  H10  H  HCH1   0   0.232  -3.0964  -2.3062   0.1619
 76D  H11  H  HCH3   0   0.225  -4.8805  -1.2239   1.4868
 76D  H12  H  HCH3   0   0.228  -3.3418  -1.1641   2.3467
 76D  H13  H  HCH3   0   0.216  -3.9630   0.2783   1.5441
 76D  H14  H  HCH3   0   0.228  -3.4502  -1.0999  -1.9740
 76D  H15  H  HCH3   0   0.225  -4.9431  -1.1872  -1.0388
 76D  H16  H  HCH3   0   0.217  -4.0307   0.3169  -1.0987
 76D  H17  H  HCR6   0   0.227  -0.8450  -2.6318   0.2072
 76D  H18  H  HCH1   0   0.232   2.6953  -1.6088   0.5427
 76D  H19  H  HCH3   0   0.230   2.4695  -3.9561   1.0239
 76D  H20  H  HCH3   0   0.228   1.3023  -3.0776   2.0123
 76D  H21  H  HCH3   0   0.218   0.7692  -3.9723   0.5891
 76D  H22  H  HCH3   0   0.231   2.3865  -1.6277  -1.9112
 76D  H23  H  HCH3   0   0.220   2.9857  -3.1897  -1.3482
 76D  H24  H  HCH3   0   0.213   1.2839  -3.0017  -1.7776

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
 76D  CAB  CAP  single    1.529  0.020  1.529
 76D  CAA  CAP  single    1.528  0.020  1.528
 76D  CAP  CAL  single    1.512  0.020  1.512
 76D  CAL  CAJ  aromatic  1.389  0.020  1.389
 76D  CAL  CAI  aromatic  1.391  0.020  1.391
 76D  CAJ  CAN  aromatic  1.393  0.020  1.393
 76D  CAI  CAM  aromatic  1.391  0.020  1.391
 76D  CAF  CAR  single    1.527  0.020  1.527
 76D  CAN  CAR  single    1.517  0.020  1.517
 76D  CAN  CAO  aromatic  1.400  0.020  1.400
 76D  CAE  CAR  single    1.530  0.020  1.530
 76D  CAM  CAO  aromatic  1.401  0.020  1.401
 76D  CAM  CAQ  single    1.517  0.020  1.517
 76D  CAO  CAK  single    1.521  0.020  1.521
 76D  CAD  CAQ  single    1.529  0.020  1.529
 76D  CAQ  CAC  single    1.528  0.020  1.528
 76D  CAK  OAG  deloc     1.247  0.020  1.247
 76D  CAK  OAH  deloc     1.246  0.020  1.246
 76D  CAQ  H2   single    0.970  0.020  1.090
 76D  CAD  H3   single    0.970  0.020  1.090
 76D  CAD  H4   single    0.970  0.020  1.090
 76D  CAD  H5   single    0.970  0.020  1.090
 76D  CAC  H6   single    0.970  0.020  1.090
 76D  CAC  H7   single    0.970  0.020  1.090
 76D  CAC  H8   single    0.970  0.020  1.090
 76D  CAI  H9   single    0.930  0.020  1.080
 76D  CAP  H10  single    0.970  0.020  1.090
 76D  CAB  H11  single    0.970  0.020  1.090
 76D  CAB  H12  single    0.970  0.020  1.090
 76D  CAB  H13  single    0.970  0.020  1.090
 76D  CAA  H14  single    0.970  0.020  1.090
 76D  CAA  H15  single    0.970  0.020  1.090
 76D  CAA  H16  single    0.970  0.020  1.090
 76D  CAJ  H17  single    0.930  0.020  1.080
 76D  CAR  H18  single    0.970  0.020  1.090
 76D  CAF  H19  single    0.970  0.020  1.090
 76D  CAF  H20  single    0.970  0.020  1.090
 76D  CAF  H21  single    0.970  0.020  1.090
 76D  CAE  H22  single    0.970  0.020  1.090
 76D  CAE  H23  single    0.970  0.020  1.090
 76D  CAE  H24  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
 76D  CAO  CAK  OAH  115.84  3.000
 76D  OAH  CAK  OAG  127.07  3.000
 76D  CAO  CAK  OAG  117.10  3.000
 76D  CAN  CAO  CAM  119.89  3.000
 76D  CAM  CAO  CAK  119.71  3.000
 76D  CAN  CAO  CAK  120.38  3.000
 76D  CAI  CAM  CAQ  119.62  3.000
 76D  CAQ  CAM  CAO  121.09  3.000
 76D  CAI  CAM  CAO  119.23  3.000
 76D  H2   CAQ  CAC  106.37  3.000
 76D  H2   CAQ  CAD  107.74  3.000
 76D  CAC  CAQ  CAD  111.02  3.000
 76D  H2   CAQ  CAM  108.40  3.000
 76D  CAC  CAQ  CAM  113.06  3.000
 76D  CAD  CAQ  CAM  110.02  3.000
 76D  H5   CAD  H4   108.00  3.000
 76D  H5   CAD  H3   108.07  3.000
 76D  H4   CAD  H3   107.79  3.000
 76D  H5   CAD  CAQ  110.73  3.000
 76D  H4   CAD  CAQ  111.14  3.000
 76D  H3   CAD  CAQ  110.98  3.000
 76D  H8   CAC  H7   107.13  3.000
 76D  H8   CAC  H6   107.80  3.000
 76D  H7   CAC  H6   107.75  3.000
 76D  H8   CAC  CAQ  112.39  3.000
 76D  H7   CAC  CAQ  110.16  3.000
 76D  H6   CAC  CAQ  111.41  3.000
 76D  H9   CAI  CAL  119.07  3.000
 76D  H9   CAI  CAM  119.04  3.000
 76D  CAL  CAI  CAM  121.88  3.000
 76D  CAJ  CAL  CAP  120.91  3.000
 76D  CAJ  CAL  CAI  117.87  3.000
 76D  CAP  CAL  CAI  121.22  3.000
 76D  H10  CAP  CAA  107.51  3.000
 76D  H10  CAP  CAB  107.48  3.000
 76D  CAA  CAP  CAB  110.91  3.000
 76D  H10  CAP  CAL  107.40  3.000
 76D  CAA  CAP  CAL  111.75  3.000
 76D  CAB  CAP  CAL  111.54  3.000
 76D  H13  CAB  H12  107.80  3.000
 76D  H13  CAB  H11  107.53  3.000
 76D  H12  CAB  H11  107.84  3.000
 76D  H13  CAB  CAP  111.44  3.000
 76D  H12  CAB  CAP  111.29  3.000
 76D  H11  CAB  CAP  110.76  3.000
 76D  H16  CAA  H15  107.46  3.000
 76D  H16  CAA  H14  107.82  3.000
 76D  H15  CAA  H14  107.85  3.000
 76D  H16  CAA  CAP  111.49  3.000
 76D  H15  CAA  CAP  110.69  3.000
 76D  H14  CAA  CAP  111.35  3.000
 76D  H17  CAJ  CAN  119.44  3.000
 76D  H17  CAJ  CAL  118.54  3.000
 76D  CAN  CAJ  CAL  122.02  3.000
 76D  CAR  CAN  CAJ  120.09  3.000
 76D  CAR  CAN  CAO  120.77  3.000
 76D  CAJ  CAN  CAO  119.08  3.000
 76D  H18  CAR  CAE  107.72  3.000
 76D  H18  CAR  CAF  106.64  3.000
 76D  CAE  CAR  CAF  110.66  3.000
 76D  H18  CAR  CAN  107.81  3.000
 76D  CAE  CAR  CAN  110.17  3.000
 76D  CAF  CAR  CAN  113.59  3.000
 76D  H21  CAF  H20  107.85  3.000
 76D  H21  CAF  H19  107.08  3.000
 76D  H20  CAF  H19  107.88  3.000
 76D  H21  CAF  CAR  112.31  3.000
 76D  H20  CAF  CAR  111.65  3.000
 76D  H19  CAF  CAR  109.86  3.000
 76D  H24  CAE  H23  107.82  3.000
 76D  H24  CAE  H22  108.15  3.000
 76D  H23  CAE  H22  107.99  3.000
 76D  H24  CAE  CAR  110.82  3.000
 76D  H23  CAE  CAR  111.00  3.000
 76D  H22  CAE  CAR  110.93  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
 76D  CONST_01  CAL  CAJ  CAN  CAO     0.00   0.0  0
 76D  CONST_02  CAL  CAI  CAM  CAO     0.00   0.0  0
 76D  CONST_03  CAJ  CAL  CAI  CAM     0.00   0.0  0
 76D  CONST_04  CAJ  CAN  CAO  CAM     0.00   0.0  0
 76D  CONST_05  CAN  CAJ  CAL  CAI     0.00   0.0  0
 76D  CONST_06  CAN  CAO  CAM  CAI     0.00   0.0  0
 76D  CONST_07  CAJ  CAN  CAO  CAK   180.00   0.0  0
 76D  CONST_08  CAI  CAM  CAO  CAK   180.00   0.0  0
 76D  CONST_09  CAP  CAL  CAI  CAM   180.00   0.0  0
 76D  CONST_10  CAR  CAN  CAO  CAM   180.00   0.0  0
 76D  CONST_11  CAL  CAI  CAM  CAQ   180.00   0.0  0
 76D  CONST_12  CAN  CAO  CAM  CAQ   180.00   0.0  0
 76D  CONST_13  CAR  CAN  CAJ  CAL   180.00   0.0  0
 76D  CONST_14  CAN  CAJ  CAL  CAP   180.00   0.0  0
 76D  CONST_15  H17  CAJ  CAN  CAO   180.00   0.0  0
 76D  CONST_16  H9   CAI  CAM  CAO   180.00   0.0  0
 76D  Var_01    CAN  CAO  CAK  OAG   -86.47  30.0  2
 76D  Var_02    CAF  CAR  CAN  CAO   145.10  30.0  2
 76D  Var_03    CAD  CAQ  CAM  CAO    98.84  30.0  2
 76D  Var_04    CAB  CAP  CAL  CAI   -64.81  30.0  2
 76D  Var_05    H3   CAD  CAQ  CAM    62.96  30.0  3
 76D  Var_06    H6   CAC  CAQ  CAM    57.71  30.0  3
 76D  Var_07    H11  CAB  CAP  CAL  -177.59  30.0  3
 76D  Var_08    H14  CAA  CAP  CAL    57.75  30.0  3
 76D  Var_09    H19  CAF  CAR  CAN  -173.22  30.0  3
 76D  Var_10    H22  CAE  CAR  CAN    57.78  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
 76D  plan-1  CAK  0.020
 76D  plan-1  CAO  0.020
 76D  plan-1  CAM  0.020
 76D  plan-1  CAQ  0.020
 76D  plan-1  CAI  0.020
 76D  plan-1  CAL  0.020
 76D  plan-1  CAP  0.020
 76D  plan-1  CAJ  0.020
 76D  plan-1  CAN  0.020
 76D  plan-1  CAR  0.020
 76D  plan-1  H9   0.020
 76D  plan-1  H17  0.020
 76D  plan-2  OAG  0.020
 76D  plan-2  CAK  0.020
 76D  plan-2  OAH  0.020
 76D  plan-2  CAO  0.020

