# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 18:26:13 2022
#   Inital geometry file: a 101 line input string
#   Ligand name: 5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(CC=C)cc1c2cc(CC=C)ccc2O
#
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
 MLO  MLO  5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol  ligand  38  20  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MLO
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
 MLO  CAA   C  C2    0  -0.539   5.6614   1.9892   1.0458
 MLO  CAB   C  C2    0  -0.539  -3.7173   3.4241  -0.9804
 MLO  OAD   O  OH1   0  -0.622  -0.3051  -2.4618   1.5942
 MLO  CAE   C  C1    0  -0.141   4.3548   1.8144   1.2043
 MLO  CAF   C  C1    0  -0.142  -3.9996   2.3917  -0.1944
 MLO  CAG   C  CR16  0  -0.367   2.5663  -1.3441  -1.3000
 MLO  CAH   C  CR16  0  -0.366  -2.6014  -1.7979   1.3990
 MLO  CAI   C  CR16  0  -0.284   3.2316  -0.1826  -0.9434
 MLO  CAJ   C  CR16  0  -0.322  -3.5458  -0.9474   0.8400
 MLO  CAK   C  CR16  0  -0.351   1.2538   0.6296   0.1057
 MLO  CAL   C  CR16  0  -0.311  -1.8254   0.1537  -0.3849
 MLO  CAM   C  CH2   0  -0.581   3.3220   2.0866   0.1523
 MLO  CAN   C  CH2   0  -0.578  -4.1871   0.9825  -0.6691
 MLO  CAO   C  CR6   0   0.316   1.2315  -1.5260  -0.9469
 MLO  CAP   C  CR6   0   0.318  -1.2595  -1.6759   1.0593
 MLO  CAQ   C  CR6   0   0.124   2.5851   0.8293  -0.2408
 MLO  CAR   C  CR6   0   0.120  -3.1754   0.0431  -0.0593
 MLO  CAS   C  CR6   0  -0.013   0.5635  -0.5333  -0.2253
 MLO  CAT   C  CR6   0  -0.015  -0.8600  -0.6922   0.1460
 MLO  HAA   H  H     0   0.237   6.3641   1.7635   1.8372
 MLO  HAAA  H  H     0   0.232   6.0759   2.3627   0.1164
 MLO  HAB   H  H     0   0.236  -3.5874   4.4220  -0.5818
 MLO  HABA  H  H     0   0.232  -3.6074   3.3099  -2.0528
 MLO  HOAC  H  HOH1  0   0.473   1.0969  -3.2299  -1.7949
 MLO  HOAD  H  HOH1  0   0.473  -0.7038  -3.1055   2.1902
 MLO  HAE   H  H     0   0.246   3.9782   1.4331   2.1493
 MLO  HAF   H  H     0   0.246  -4.0985   2.5470   0.8764
 MLO  HAG   H  HCR6  0   0.267   3.0865  -2.1119  -1.8624
 MLO  HAH   H  HCR6  0   0.266  -2.9138  -2.5582   2.1069
 MLO  HAI   H  HCR6  0   0.250   4.2722  -0.0654  -1.2234
 MLO  HAJ   H  HCR6  0   0.252  -4.5872  -1.0637   1.1164
 MLO  HAK   H  HCR6  0   0.244   0.7276   1.3996   0.6596
 MLO  HAL   H  HCR6  0   0.242  -1.5108   0.9198  -1.0858
 MLO  HAM   H  HCH2  0   0.257   2.6024   2.8185   0.5295
 MLO  HAMA  H  HCH2  0   0.253   3.8003   2.5349  -0.7225
 MLO  HAN   H  HCH2  0   0.257  -5.1926   0.6420  -0.4052
 MLO  HANA  H  HCH2  0   0.252  -4.1206   0.9511  -1.7601
 MLO  OAC   O  OH1   0  -0.622   0.5367  -2.6264  -1.2946

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
 MLO  CAA  CAE   double    1.328  0.020  1.328
 MLO  CAA  HAA   single    0.930  0.020  1.080
 MLO  CAA  HAAA  single    0.930  0.020  1.080
 MLO  CAB  CAF   double    1.328  0.020  1.328
 MLO  CAB  HAB   single    0.930  0.020  1.080
 MLO  CAB  HABA  single    0.930  0.020  1.080
 MLO  OAC  CAO   single    1.347  0.020  1.347
 MLO  OAC  HOAC  single    0.850  0.020  0.980
 MLO  OAD  CAP   single    1.347  0.020  1.347
 MLO  OAD  HOAD  single    0.850  0.020  0.980
 MLO  CAM  CAE   single    1.499  0.020  1.499
 MLO  CAE  HAE   single    0.930  0.020  1.080
 MLO  CAF  CAN   single    1.499  0.020  1.499
 MLO  CAF  HAF   single    0.930  0.020  1.080
 MLO  CAO  CAG   aromatic  1.393  0.020  1.393
 MLO  CAG  CAI   aromatic  1.385  0.020  1.385
 MLO  CAG  HAG   single    0.930  0.020  1.080
 MLO  CAJ  CAH   aromatic  1.388  0.020  1.388
 MLO  CAH  CAP   aromatic  1.390  0.020  1.390
 MLO  CAH  HAH   single    0.930  0.020  1.080
 MLO  CAQ  CAI   aromatic  1.391  0.020  1.391
 MLO  CAI  HAI   single    0.930  0.020  1.080
 MLO  CAJ  CAR   aromatic  1.388  0.020  1.388
 MLO  CAJ  HAJ   single    0.930  0.020  1.080
 MLO  CAS  CAK   aromatic  1.392  0.020  1.392
 MLO  CAK  CAQ   aromatic  1.390  0.020  1.390
 MLO  CAK  HAK   single    0.930  0.020  1.080
 MLO  CAR  CAL   aromatic  1.393  0.020  1.393
 MLO  CAL  CAT   aromatic  1.389  0.020  1.389
 MLO  CAL  HAL   single    0.930  0.020  1.080
 MLO  CAQ  CAM   single    1.509  0.020  1.509
 MLO  CAM  HAM   single    0.970  0.020  1.090
 MLO  CAM  HAMA  single    0.970  0.020  1.090
 MLO  CAN  CAR   single    1.509  0.020  1.509
 MLO  CAN  HAN   single    0.970  0.020  1.090
 MLO  CAN  HANA  single    0.970  0.020  1.090
 MLO  CAS  CAO   aromatic  1.397  0.020  1.397
 MLO  CAP  CAT   aromatic  1.401  0.020  1.401
 MLO  CAT  CAS   single    1.480  0.020  1.480

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
 MLO  HAAA  CAA  HAA  116.78  3.000
 MLO  HAAA  CAA  CAE  121.61  3.000
 MLO  HAA   CAA  CAE  121.61  3.000
 MLO  HABA  CAB  HAB  116.70  3.000
 MLO  HABA  CAB  CAF  121.68  3.000
 MLO  HAB   CAB  CAF  121.62  3.000
 MLO  HOAD  OAD  CAP  110.01  3.000
 MLO  HAE   CAE  CAM  115.81  3.000
 MLO  HAE   CAE  CAA  119.41  3.000
 MLO  CAM   CAE  CAA  124.77  3.000
 MLO  HAF   CAF  CAN  115.79  3.000
 MLO  HAF   CAF  CAB  119.45  3.000
 MLO  CAN   CAF  CAB  124.76  3.000
 MLO  HAG   CAG  CAO  119.92  3.000
 MLO  HAG   CAG  CAI  119.77  3.000
 MLO  CAO   CAG  CAI  120.31  3.000
 MLO  HAH   CAH  CAP  119.95  3.000
 MLO  HAH   CAH  CAJ  119.75  3.000
 MLO  CAP   CAH  CAJ  120.31  3.000
 MLO  HAI   CAI  CAQ  119.86  3.000
 MLO  HAI   CAI  CAG  119.03  3.000
 MLO  CAQ   CAI  CAG  121.11  3.000
 MLO  HAJ   CAJ  CAR  119.88  3.000
 MLO  HAJ   CAJ  CAH  119.03  3.000
 MLO  CAR   CAJ  CAH  121.09  3.000
 MLO  HAK   CAK  CAS  118.28  3.000
 MLO  HAK   CAK  CAQ  119.34  3.000
 MLO  CAS   CAK  CAQ  122.38  3.000
 MLO  HAL   CAL  CAT  118.39  3.000
 MLO  HAL   CAL  CAR  119.21  3.000
 MLO  CAT   CAL  CAR  122.40  3.000
 MLO  HAMA  CAM  HAM  106.83  3.000
 MLO  HAMA  CAM  CAQ  110.29  3.000
 MLO  HAM   CAM  CAQ  109.03  3.000
 MLO  HAMA  CAM  CAE  109.55  3.000
 MLO  HAM   CAM  CAE  109.44  3.000
 MLO  CAQ   CAM  CAE  111.58  3.000
 MLO  HANA  CAN  HAN  106.72  3.000
 MLO  HANA  CAN  CAR  110.15  3.000
 MLO  HAN   CAN  CAR  108.96  3.000
 MLO  HANA  CAN  CAF  109.60  3.000
 MLO  HAN   CAN  CAF  109.34  3.000
 MLO  CAR   CAN  CAF  111.93  3.000
 MLO  CAS   CAO  CAG  119.76  3.000
 MLO  CAS   CAO  OAC  117.84  3.000
 MLO  CAG   CAO  OAC  122.39  3.000
 MLO  CAT   CAP  CAH  119.78  3.000
 MLO  CAT   CAP  OAD  117.81  3.000
 MLO  CAH   CAP  OAD  122.40  3.000
 MLO  CAM   CAQ  CAK  121.49  3.000
 MLO  CAM   CAQ  CAI  120.70  3.000
 MLO  CAK   CAQ  CAI  117.81  3.000
 MLO  CAN   CAR  CAL  120.38  3.000
 MLO  CAN   CAR  CAJ  121.80  3.000
 MLO  CAL   CAR  CAJ  117.82  3.000
 MLO  CAT   CAS  CAO  120.88  3.000
 MLO  CAT   CAS  CAK  120.46  3.000
 MLO  CAO   CAS  CAK  118.63  3.000
 MLO  CAS   CAT  CAP  120.90  3.000
 MLO  CAS   CAT  CAL  120.49  3.000
 MLO  CAP   CAT  CAL  118.60  3.000
 MLO  HOAC  OAC  CAO  110.23  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
 MLO  CONST_01  CAK  CAS  CAO  CAG     0.00   0.0  0
 MLO  CONST_02  CAT  CAS  CAO  CAG   180.00   0.0  0
 MLO  CONST_03  CAK  CAQ  CAI  CAG     0.00   0.0  0
 MLO  CONST_04  CAL  CAR  CAJ  CAH     0.00   0.0  0
 MLO  CONST_05  CAL  CAT  CAP  CAH     0.00   0.0  0
 MLO  CONST_06  CAS  CAT  CAP  CAH   180.00   0.0  0
 MLO  CONST_07  CAS  CAO  CAG  CAI     0.00   0.0  0
 MLO  CONST_08  CAS  CAK  CAQ  CAI     0.00   0.0  0
 MLO  CONST_09  CAT  CAP  CAH  CAJ     0.00   0.0  0
 MLO  CONST_10  CAT  CAL  CAR  CAJ     0.00   0.0  0
 MLO  CONST_14  CAQ  CAI  CAG  CAO     0.00   0.0  0
 MLO  CONST_15  CAQ  CAK  CAS  CAO     0.00   0.0  0
 MLO  CONST_17  CAR  CAJ  CAH  CAP     0.00   0.0  0
 MLO  CONST_18  CAR  CAL  CAT  CAP     0.00   0.0  0
 MLO  CONST_19  CAT  CAS  CAK  CAQ   180.00   0.0  0
 MLO  CONST_20  CAS  CAT  CAL  CAR   180.00   0.0  0
 MLO  CONST_21  CAI  CAG  CAO  OAC   180.00   0.0  0
 MLO  CONST_22  CAK  CAS  CAO  OAC   180.00   0.0  0
 MLO  CONST_23  CAT  CAS  CAO  OAC     0.00   0.0  0
 MLO  CONST_24  CAJ  CAH  CAP  OAD   180.00   0.0  0
 MLO  CONST_25  CAL  CAT  CAP  OAD   180.00   0.0  0
 MLO  CONST_26  CAS  CAT  CAP  OAD     0.00   0.0  0
 MLO  CONST_27  CAM  CAQ  CAI  CAG   180.00   0.0  0
 MLO  CONST_28  CAN  CAR  CAJ  CAH   180.00   0.0  0
 MLO  CONST_29  CAS  CAK  CAQ  CAM   180.00   0.0  0
 MLO  CONST_30  CAT  CAL  CAR  CAN   180.00   0.0  0
 MLO  CONST_31  HAK  CAK  CAQ  CAI   180.00   0.0  0
 MLO  CONST_32  HAL  CAL  CAR  CAJ   180.00   0.0  0
 MLO  CONST_33  HAI  CAI  CAQ  CAK   180.00   0.0  0
 MLO  CONST_34  HAJ  CAJ  CAR  CAL   180.00   0.0  0
 MLO  CONST_35  HAG  CAG  CAI  CAQ   180.00   0.0  0
 MLO  CONST_36  HAH  CAH  CAJ  CAR   180.00   0.0  0
 MLO  Var_01    CAI  CAQ  CAM  CAE   -69.07  30.0  2
 MLO  Var_02    CAJ  CAR  CAN  CAF   112.54  30.0  2
 MLO  Var_03    CAQ  CAM  CAE  CAA   117.21  30.0  1
 MLO  Var_04    CAR  CAN  CAF  CAB   118.84  30.0  3
 MLO  Var_05    HAA  CAA  CAE  CAM  -179.17   0.0  2
 MLO  Var_06    HAB  CAB  CAF  CAN  -179.69   0.0  2

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
 MLO  plan-1  OAD   0.020
 MLO  plan-1  CAH   0.020
 MLO  plan-1  CAJ   0.020
 MLO  plan-1  CAL   0.020
 MLO  plan-1  CAN   0.020
 MLO  plan-1  CAP   0.020
 MLO  plan-1  CAR   0.020
 MLO  plan-1  CAS   0.020
 MLO  plan-1  CAT   0.020
 MLO  plan-1  HAH   0.020
 MLO  plan-1  HAJ   0.020
 MLO  plan-1  HAL   0.020
 MLO  plan-2  CAG   0.020
 MLO  plan-2  CAI   0.020
 MLO  plan-2  CAK   0.020
 MLO  plan-2  CAM   0.020
 MLO  plan-2  CAO   0.020
 MLO  plan-2  CAQ   0.020
 MLO  plan-2  CAS   0.020
 MLO  plan-2  CAT   0.020
 MLO  plan-2  HAG   0.020
 MLO  plan-2  HAI   0.020
 MLO  plan-2  HAK   0.020
 MLO  plan-2  OAC   0.020
 MLO  plan-3  CAA   0.020
 MLO  plan-3  CAE   0.020
 MLO  plan-3  CAM   0.020
 MLO  plan-3  HAA   0.020
 MLO  plan-3  HAAA  0.020
 MLO  plan-3  HAE   0.020
 MLO  plan-4  CAB   0.020
 MLO  plan-4  CAF   0.020
 MLO  plan-4  CAN   0.020
 MLO  plan-4  HAB   0.020
 MLO  plan-4  HABA  0.020
 MLO  plan-4  HAF   0.020

