# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 02:01:24 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 5-(3-methylphenyl)-5,5-diphenyl-L-norvaline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(c1)C(CC[C@H](N)C(O)=O)(c2ccccc2)c3ccccc3
#
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
 DQ6  DQ6  5-(3-methylphenyl)-5,5-diphenyl-L-norvaline  ligand  51  27  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DQ6
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
 DQ6  CAA   C  CH3    0  -0.724   5.4599   0.5353   0.1320
 DQ6  CAV   C  C      0   0.116   4.2480  -0.2121   0.6093
 DQ6  CAR   C  C1     0  -0.365   2.9760   0.1603   0.1807
 DQ6  CAL   C  C1     0  -0.323   4.3658  -1.2699   1.5059
 DQ6  CAK   C  C1     0  -0.227   3.2311  -1.9305   1.9523
 DQ6  CAQ   C  C1     0  -0.328   1.9723  -1.5444   1.5156
 DQ6  CAY   C  C      0   0.202   1.8218  -0.4823   0.6252
 DQ6  CBA   C  CT     0  -0.261   0.4332  -0.1124   0.0813
 DQ6  CAX   C  CR6    0   0.163   0.2013  -1.0811  -1.0849
 DQ6  CAO   C  CR16   0  -0.279   1.0154  -0.9998  -2.2177
 DQ6  CAI   C  CR16   0  -0.242   0.8788  -1.8881  -3.2715
 DQ6  CAF   C  CR16   0  -0.275  -0.0787  -2.8946  -3.2178
 DQ6  CAJ   C  CR16   0  -0.244  -0.8881  -2.9936  -2.0983
 DQ6  CAP   C  CR16   0  -0.352  -0.7499  -2.0966  -1.0426
 DQ6  CAT   C  CH2    0  -0.441  -0.6333  -0.2602   1.1944
 DQ6  CB    C  CH2    0  -0.417  -2.0263   0.2565   0.8427
 DQ6  CA    C  CH1    0  -0.214  -3.0967  -0.2888   1.7945
 DQ6  C     C  C      0   0.387  -4.4071   0.5123   1.5987
 DQ6  OXT   O  OC    -1  -0.623  -4.4111   1.6785   2.0456
 DQ6  O     O  O      0  -0.608  -5.3394  -0.0508   0.9904
 DQ6  N     N  NH2    0  -0.784  -3.2261  -1.7289   1.6153
 DQ6  CAW   C  CR6    0   0.138   0.3658   1.3508  -0.3573
 DQ6  CAM   C  CR16   0  -0.278   0.8382   2.3425   0.5051
 DQ6  CAG   C  CR16   0  -0.248   0.7006   3.6874   0.2012
 DQ6  CAE   C  CR16   0  -0.272   0.0759   4.0766  -0.9776
 DQ6  CAH   C  CR16   0  -0.246  -0.4121   3.1041  -1.8356
 DQ6  CAN   C  CR16   0  -0.298  -0.2700   1.7558  -1.5260
 DQ6  HAA1  H  HCH3   0   0.247   5.6730   1.3893   0.7787
 DQ6  HAA2  H  HCH3   0   0.242   6.3470  -0.0975   0.1309
 DQ6  HAA3  H  HCH3   0   0.242   5.3214   0.9235  -0.8769
 DQ6  HAR   H  H      0   0.245   2.8952   0.9821  -0.5208
 DQ6  HAL   H  H      0   0.244   5.3450  -1.5800   1.8512
 DQ6  HAK   H  H      0   0.250   3.3245  -2.7585   2.6435
 DQ6  HAQ   H  H      0   0.243   1.1105  -2.0926   1.8709
 DQ6  HAT1  H  HCH2   0   0.245  -0.7208  -1.3028   1.4998
 DQ6  HAT2  H  HCH2   0   0.240  -0.2738   0.2793   2.0759
 DQ6  HAO   H  HCR6   0   0.247   1.7767  -0.2325  -2.2843
 DQ6  HAP   H  HCR6   0   0.269  -1.4046  -2.2080  -0.1874
 DQ6  HAI   H  HCR6   0   0.251   1.5242  -1.7963  -4.1359
 DQ6  HAF   H  HCR6   0   0.251  -0.1884  -3.5914  -4.0387
 DQ6  HAJ   H  HCR6   0   0.250  -1.6383  -3.7718  -2.0375
 DQ6  HB1C  H  HCH2   0   0.234  -2.0356   1.3467   0.8774
 DQ6  HB2C  H  HCH2   0   0.218  -2.2994  -0.0152  -0.1828
 DQ6  HA    H  HCH1   0   0.208  -2.7498  -0.1103   2.8189
 DQ6  HN1   H  HNH2   0   0.338  -3.7291  -2.1179   2.4038
 DQ6  HN2   H  HNH2   0   0.327  -3.8396  -1.8789   0.8219
 DQ6  HAM   H  HCR6   0   0.249   1.3249   2.0607   1.4309
 DQ6  HAN   H  HCR6   0   0.250  -0.6750   1.0200  -2.2080
 DQ6  HAG   H  HCR6   0   0.250   1.0809   4.4334   0.8877
 DQ6  HAE   H  HCR6   0   0.251  -0.0316   5.1259  -1.2207
 DQ6  HAH   H  HCR6   0   0.250  -0.9099   3.3902  -2.7534

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
 DQ6  CAA  CAV   single    1.502  0.020  1.502
 DQ6  CAV  CAR   aromatic  1.393  0.020  1.393
 DQ6  CAV  CAL   aromatic  1.392  0.020  1.392
 DQ6  CAR  CAY   aromatic  1.394  0.020  1.394
 DQ6  CAL  CAK   aromatic  1.387  0.020  1.387
 DQ6  CAK  CAQ   aromatic  1.387  0.020  1.387
 DQ6  CAQ  CAY   aromatic  1.394  0.020  1.394
 DQ6  CAY  CBA   single    1.537  0.020  1.537
 DQ6  CBA  CAX   single    1.534  0.020  1.534
 DQ6  CBA  CAT   single    1.549  0.020  1.549
 DQ6  CBA  CAW   single    1.529  0.020  1.529
 DQ6  CAX  CAO   aromatic  1.397  0.020  1.397
 DQ6  CAX  CAP   aromatic  1.392  0.020  1.392
 DQ6  CAO  CAI   aromatic  1.385  0.020  1.385
 DQ6  CAI  CAF   aromatic  1.390  0.020  1.390
 DQ6  CAF  CAJ   aromatic  1.385  0.020  1.385
 DQ6  CAJ  CAP   aromatic  1.392  0.020  1.392
 DQ6  CAT  CB    single    1.527  0.020  1.527
 DQ6  CB   CA    single    1.533  0.020  1.533
 DQ6  CA   C     single    1.548  0.020  1.548
 DQ6  CA   N     single    1.457  0.020  1.457
 DQ6  C    OXT   deloc     1.249  0.020  1.249
 DQ6  C    O     deloc     1.247  0.020  1.247
 DQ6  CAW  CAM   aromatic  1.397  0.020  1.397
 DQ6  CAW  CAN   aromatic  1.391  0.020  1.391
 DQ6  CAM  CAG   aromatic  1.386  0.020  1.386
 DQ6  CAG  CAE   aromatic  1.390  0.020  1.390
 DQ6  CAE  CAH   aromatic  1.386  0.020  1.386
 DQ6  CAH  CAN   aromatic  1.391  0.020  1.391
 DQ6  CAA  HAA1  single    0.970  0.020  1.090
 DQ6  CAA  HAA2  single    0.970  0.020  1.090
 DQ6  CAA  HAA3  single    0.970  0.020  1.090
 DQ6  CAR  HAR   single    0.930  0.020  1.080
 DQ6  CAL  HAL   single    0.930  0.020  1.080
 DQ6  CAK  HAK   single    0.930  0.020  1.080
 DQ6  CAQ  HAQ   single    0.930  0.020  1.080
 DQ6  CAT  HAT1  single    0.970  0.020  1.090
 DQ6  CAT  HAT2  single    0.970  0.020  1.090
 DQ6  CAO  HAO   single    0.930  0.020  1.080
 DQ6  CAP  HAP   single    0.930  0.020  1.080
 DQ6  CAI  HAI   single    0.930  0.020  1.080
 DQ6  CAF  HAF   single    0.930  0.020  1.080
 DQ6  CAJ  HAJ   single    0.930  0.020  1.080
 DQ6  CB   HB1C  single    0.970  0.020  1.090
 DQ6  CB   HB2C  single    0.970  0.020  1.090
 DQ6  CA   HA    single    0.970  0.020  1.090
 DQ6  N    HN1   single    0.890  0.020  1.040
 DQ6  N    HN2   single    0.890  0.020  1.040
 DQ6  CAM  HAM   single    0.930  0.020  1.080
 DQ6  CAN  HAN   single    0.930  0.020  1.080
 DQ6  CAG  HAG   single    0.930  0.020  1.080
 DQ6  CAE  HAE   single    0.930  0.020  1.080
 DQ6  CAH  HAH   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
 DQ6  HAA3  CAA  HAA2  108.02  3.000
 DQ6  HAA3  CAA  HAA1  107.12  3.000
 DQ6  HAA2  CAA  HAA1  107.21  3.000
 DQ6  HAA3  CAA  CAV   111.65  3.000
 DQ6  HAA2  CAA  CAV   111.61  3.000
 DQ6  HAA1  CAA  CAV   111.00  3.000
 DQ6  CAL   CAV  CAR   118.60  3.000
 DQ6  CAL   CAV  CAA   120.98  3.000
 DQ6  CAR   CAV  CAA   120.40  3.000
 DQ6  HAR   CAR  CAY   119.63  3.000
 DQ6  HAR   CAR  CAV   118.04  3.000
 DQ6  CAY   CAR  CAV   122.33  3.000
 DQ6  HAL   CAL  CAK   120.03  3.000
 DQ6  HAL   CAL  CAV   119.96  3.000
 DQ6  CAK   CAL  CAV   120.01  3.000
 DQ6  HAK   CAK  CAQ   119.48  3.000
 DQ6  HAK   CAK  CAL   119.95  3.000
 DQ6  CAQ   CAK  CAL   120.57  3.000
 DQ6  HAQ   CAQ  CAY   120.67  3.000
 DQ6  HAQ   CAQ  CAK   118.60  3.000
 DQ6  CAY   CAQ  CAK   120.73  3.000
 DQ6  CBA   CAY  CAQ   120.47  3.000
 DQ6  CBA   CAY  CAR   121.63  3.000
 DQ6  CAQ   CAY  CAR   117.75  3.000
 DQ6  CAW   CBA  CAT   105.49  3.000
 DQ6  CAW   CBA  CAX   112.31  3.000
 DQ6  CAT   CBA  CAX   112.47  3.000
 DQ6  CAW   CBA  CAY   111.82  3.000
 DQ6  CAT   CBA  CAY   110.18  3.000
 DQ6  CAX   CBA  CAY   104.70  3.000
 DQ6  CAP   CAX  CAO   117.72  3.000
 DQ6  CAP   CAX  CBA   122.75  3.000
 DQ6  CAO   CAX  CBA   119.44  3.000
 DQ6  HAO   CAO  CAI   118.49  3.000
 DQ6  HAO   CAO  CAX   120.04  3.000
 DQ6  CAI   CAO  CAX   121.47  3.000
 DQ6  HAI   CAI  CAF   120.19  3.000
 DQ6  HAI   CAI  CAO   119.62  3.000
 DQ6  CAF   CAI  CAO   120.19  3.000
 DQ6  HAF   CAF  CAJ   120.52  3.000
 DQ6  HAF   CAF  CAI   120.44  3.000
 DQ6  CAJ   CAF  CAI   119.04  3.000
 DQ6  HAJ   CAJ  CAP   119.30  3.000
 DQ6  HAJ   CAJ  CAF   120.11  3.000
 DQ6  CAP   CAJ  CAF   120.59  3.000
 DQ6  HAP   CAP  CAJ   118.21  3.000
 DQ6  HAP   CAP  CAX   120.81  3.000
 DQ6  CAJ   CAP  CAX   120.98  3.000
 DQ6  HAT2  CAT  HAT1  105.80  3.000
 DQ6  HAT2  CAT  CB    108.57  3.000
 DQ6  HAT1  CAT  CB    108.36  3.000
 DQ6  HAT2  CAT  CBA   107.80  3.000
 DQ6  HAT1  CAT  CBA   110.36  3.000
 DQ6  CB    CAT  CBA   115.50  3.000
 DQ6  HB2C  CB   HB1C  105.99  3.000
 DQ6  HB2C  CB   CA    108.60  3.000
 DQ6  HB1C  CB   CA    109.26  3.000
 DQ6  HB2C  CB   CAT   111.05  3.000
 DQ6  HB1C  CB   CAT   109.80  3.000
 DQ6  CA    CB   CAT   111.95  3.000
 DQ6  HA    CA   N     107.70  3.000
 DQ6  HA    CA   C     107.57  3.000
 DQ6  N     CA   C     114.88  3.000
 DQ6  HA    CA   CB    107.54  3.000
 DQ6  N     CA   CB    109.71  3.000
 DQ6  C     CA   CB    109.18  3.000
 DQ6  O     C    OXT   126.41  3.000
 DQ6  O     C    CA    117.43  3.000
 DQ6  OXT   C    CA    116.14  3.000
 DQ6  HN2   N    HN1   104.58  3.000
 DQ6  HN2   N    CA    107.23  3.000
 DQ6  HN1   N    CA    109.14  3.000
 DQ6  CAN   CAW  CAM   117.82  3.000
 DQ6  CAN   CAW  CBA   122.67  3.000
 DQ6  CAM   CAW  CBA   119.18  3.000
 DQ6  HAM   CAM  CAG   118.98  3.000
 DQ6  HAM   CAM  CAW   119.67  3.000
 DQ6  CAG   CAM  CAW   121.35  3.000
 DQ6  HAG   CAG  CAE   120.17  3.000
 DQ6  HAG   CAG  CAM   119.66  3.000
 DQ6  CAE   CAG  CAM   120.17  3.000
 DQ6  HAE   CAE  CAH   120.42  3.000
 DQ6  HAE   CAE  CAG   120.44  3.000
 DQ6  CAH   CAE  CAG   119.14  3.000
 DQ6  HAH   CAH  CAN   119.47  3.000
 DQ6  HAH   CAH  CAE   120.09  3.000
 DQ6  CAN   CAH  CAE   120.44  3.000
 DQ6  HAN   CAN  CAH   118.74  3.000
 DQ6  HAN   CAN  CAW   120.19  3.000
 DQ6  CAH   CAN  CAW   121.07  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
 DQ6  CONST_01  CAQ   CAY  CAR  CAV    0.00   0.0  0
 DQ6  CONST_02  CAQ   CAK  CAL  CAV    0.00   0.0  0
 DQ6  CONST_03  CAK   CAL  CAV  CAR    0.00   0.0  0
 DQ6  CONST_04  CAK   CAQ  CAY  CAR    0.00   0.0  0
 DQ6  CONST_05  CAY   CAR  CAV  CAL    0.00   0.0  0
 DQ6  CONST_06  CAY   CAQ  CAK  CAL    0.00   0.0  0
 DQ6  CONST_07  CAF   CAI  CAO  CAX    0.00   0.0  0
 DQ6  CONST_08  CAF   CAJ  CAP  CAX    0.00   0.0  0
 DQ6  CONST_09  CAJ   CAP  CAX  CAO    0.00   0.0  0
 DQ6  CONST_10  CAJ   CAF  CAI  CAO    0.00   0.0  0
 DQ6  CONST_11  CAP   CAX  CAO  CAI    0.00   0.0  0
 DQ6  CONST_12  CAP   CAJ  CAF  CAI    0.00   0.0  0
 DQ6  CONST_13  CAE   CAG  CAM  CAW    0.00   0.0  0
 DQ6  CONST_14  CAE   CAH  CAN  CAW    0.00   0.0  0
 DQ6  CONST_15  CAH   CAN  CAW  CAM    0.00   0.0  0
 DQ6  CONST_16  CAH   CAE  CAG  CAM    0.00   0.0  0
 DQ6  CONST_17  CAN   CAW  CAM  CAG    0.00   0.0  0
 DQ6  CONST_18  CAN   CAH  CAE  CAG    0.00   0.0  0
 DQ6  CONST_19  CAY   CAR  CAV  CAA  180.00   0.0  0
 DQ6  CONST_20  CAK   CAL  CAV  CAA  180.00   0.0  0
 DQ6  CONST_21  CBA   CAY  CAR  CAV  180.00   0.0  0
 DQ6  CONST_22  CBA   CAY  CAQ  CAK  180.00   0.0  0
 DQ6  CONST_23  CAI   CAO  CAX  CBA  180.00   0.0  0
 DQ6  CONST_24  CAJ   CAP  CAX  CBA  180.00   0.0  0
 DQ6  CONST_25  CAG   CAM  CAW  CBA  180.00   0.0  0
 DQ6  CONST_26  CAH   CAN  CAW  CBA  180.00   0.0  0
 DQ6  CONST_27  HAK   CAK  CAL  CAV  180.00   0.0  0
 DQ6  CONST_28  HAL   CAL  CAV  CAR  180.00   0.0  0
 DQ6  CONST_29  HAQ   CAQ  CAY  CAR  180.00   0.0  0
 DQ6  CONST_30  HAR   CAR  CAV  CAL  180.00   0.0  0
 DQ6  CONST_31  HAI   CAI  CAO  CAX  180.00   0.0  0
 DQ6  CONST_32  HAJ   CAJ  CAP  CAX  180.00   0.0  0
 DQ6  CONST_33  HAP   CAP  CAX  CAO  180.00   0.0  0
 DQ6  CONST_34  HAF   CAF  CAI  CAO  180.00   0.0  0
 DQ6  CONST_35  HAO   CAO  CAI  CAF  180.00   0.0  0
 DQ6  CONST_36  HAG   CAG  CAM  CAW  180.00   0.0  0
 DQ6  CONST_37  HAH   CAH  CAN  CAW  180.00   0.0  0
 DQ6  CONST_38  HAN   CAN  CAW  CAM  180.00   0.0  0
 DQ6  CONST_39  HAE   CAE  CAG  CAM  180.00   0.0  0
 DQ6  CONST_40  HAM   CAM  CAG  CAE  180.00   0.0  0
 DQ6  Var_01    CAX   CBA  CAY  CAR   92.84  30.0  2
 DQ6  Var_02    CAO   CAX  CBA  CAY  -65.42  30.0  2
 DQ6  Var_03    CAM   CAW  CBA  CAY  -48.74  30.0  2
 DQ6  Var_04    HAA1  CAA  CAV  CAR   87.86  30.0  2
 DQ6  Var_05    CB    CAT  CBA  CAY  172.05  30.0  3
 DQ6  Var_06    CA    CB   CAT  CBA  162.95  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
 DQ6  chir_01  CA  CB  C  N  negativ

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
 DQ6  plan-1  CAA  0.020
 DQ6  plan-1  CAV  0.020
 DQ6  plan-1  CAR  0.020
 DQ6  plan-1  CAL  0.020
 DQ6  plan-1  CAK  0.020
 DQ6  plan-1  CAQ  0.020
 DQ6  plan-1  CAY  0.020
 DQ6  plan-1  CBA  0.020
 DQ6  plan-1  HAR  0.020
 DQ6  plan-1  HAL  0.020
 DQ6  plan-1  HAK  0.020
 DQ6  plan-1  HAQ  0.020
 DQ6  plan-2  CBA  0.020
 DQ6  plan-2  CAX  0.020
 DQ6  plan-2  CAO  0.020
 DQ6  plan-2  CAI  0.020
 DQ6  plan-2  CAF  0.020
 DQ6  plan-2  CAJ  0.020
 DQ6  plan-2  CAP  0.020
 DQ6  plan-2  HAO  0.020
 DQ6  plan-2  HAP  0.020
 DQ6  plan-2  HAI  0.020
 DQ6  plan-2  HAF  0.020
 DQ6  plan-2  HAJ  0.020
 DQ6  plan-3  CBA  0.020
 DQ6  plan-3  CAW  0.020
 DQ6  plan-3  CAM  0.020
 DQ6  plan-3  CAG  0.020
 DQ6  plan-3  CAE  0.020
 DQ6  plan-3  CAH  0.020
 DQ6  plan-3  CAN  0.020
 DQ6  plan-3  HAM  0.020
 DQ6  plan-3  HAN  0.020
 DQ6  plan-3  HAG  0.020
 DQ6  plan-3  HAE  0.020
 DQ6  plan-3  HAH  0.020
 DQ6  plan-4  CA   0.020
 DQ6  plan-4  C    0.020
 DQ6  plan-4  OXT  0.020
 DQ6  plan-4  O    0.020

