# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 00:58:26 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 4,4'-[(2R,3R)-2,3-dimethylbutane-1,4-diyl]bis(2-methoxyphenol)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O
#
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
 PWK  PWK  4,4'-[(2R,3R)-2,3-dimethylbutane-1,4-diyl]bis(2-methoxyphenol)  ligand  50  24  .  2022-07-22  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_PWK
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
 PWK  CAA  C  CH3   0  -0.431  -4.6124   2.5063  -1.6824
 PWK  OAO  O  O2    0  -0.490  -5.3460   1.3485  -1.3399
 PWK  CAU  C  CR6   0   0.311  -4.6885   0.3054  -0.7849
 PWK  CAK  C  CR16  0  -0.432  -3.3213   0.2401  -0.5739
 PWK  CAS  C  CR6   0   0.261  -5.5084  -0.7749  -0.4159
 PWK  OAE  O  OH1   0  -0.636  -6.8454  -0.7419  -0.6094
 PWK  CAI  C  CR16  0  -0.331  -4.9296  -1.8940   0.1519
 PWK  CAG  C  CR16  0  -0.338  -3.5534  -1.9500   0.3580
 PWK  CAQ  C  CR6   0   0.138  -2.7338  -0.8902   0.0038
 PWK  CAM  C  CH2   0  -0.512  -1.2487  -0.9253   0.2363
 PWK  CAW  C  CH1   0  -0.213  -0.7739   0.0010   1.3708
 PWK  CAC  C  CH3   0  -0.667  -1.3398  -0.4873   2.7020
 PWK  CAX  C  CH1   0  -0.211   0.7652   0.1038   1.3839
 PWK  CAD  C  CH3   0  -0.667   1.3122   0.6728   2.6903
 PWK  CAN  C  CH2   0  -0.513   1.2770   0.9461   0.2019
 PWK  CAR  C  CR6   0   0.140   2.7599   0.8307  -0.0194
 PWK  CAL  C  CR16  0  -0.435   3.2934  -0.3686  -0.5053
 PWK  CAH  C  CR16  0  -0.340   3.6279   1.8726   0.2561
 PWK  CAJ  C  CR16  0  -0.364   5.0000   1.7289   0.0563
 PWK  CAT  C  CR6   0   0.250   5.5244   0.5427  -0.4213
 PWK  OAF  O  OH1   0  -0.629   6.8419   0.3355  -0.6379
 PWK  CAV  C  CR6   0   0.335   4.6545  -0.5255  -0.7081
 PWK  OAP  O  O2    0  -0.468   5.2443  -1.6444  -1.1753
 PWK  CAB  C  CH3   0  -0.436   4.4283  -2.7641  -1.4447
 PWK  H1   H  HCH3  0   0.229  -4.1169   2.9444  -0.8124
 PWK  H2   H  HCH3  0   0.230  -3.8609   2.2990  -2.4485
 PWK  H3   H  HCH3  0   0.262  -5.3284   3.2218  -2.0785
 PWK  H4   H  HCR6  0   0.269  -2.6875   1.0695  -0.8658
 PWK  H5   H  HOH1  0   0.469  -7.1061   0.1123  -0.9737
 PWK  H6   H  HCR6  0   0.259  -5.5596  -2.7274   0.4384
 PWK  H7   H  HCR6  0   0.243  -3.1223  -2.8373   0.8052
 PWK  H8   H  HCH2  0   0.236  -0.9419  -1.9489   0.4729
 PWK  H9   H  HCH2  0   0.244  -0.7446  -0.6617  -0.6967
 PWK  H10  H  HCH1  0   0.216  -1.1738   1.0065   1.1818
 PWK  H11  H  HCH3  0   0.236  -2.4167  -0.6457   2.6345
 PWK  H12  H  HCH3  0   0.214  -0.8838  -1.4363   2.9954
 PWK  H13  H  HCH3  0   0.233  -1.1669   0.2284   3.5050
 PWK  H14  H  HCH1  0   0.216   1.1595  -0.9150   1.2707
 PWK  H15  H  HCH3  0   0.232   1.1308   0.0059   3.5326
 PWK  H16  H  HCH3  0   0.235   2.3899   0.8277   2.6251
 PWK  H17  H  HCH3  0   0.214   0.8525   1.6369   2.9226
 PWK  H18  H  HCH2  0   0.244   0.7656   0.6512  -0.7178
 PWK  H19  H  HCH2  0   0.236   1.0123   1.9934   0.3774
 PWK  H20  H  HCR6  0   0.268   2.6143  -1.1839  -0.7248
 PWK  H21  H  HCR6  0   0.245   3.2444   2.8119   0.6351
 PWK  H22  H  HCR6  0   0.266   5.6650   2.5566   0.2782
 PWK  H23  H  HOH1  0   0.472   7.3391   1.1228  -0.3920
 PWK  H24  H  HCH3  0   0.226   3.9032  -3.1123  -0.5509
 PWK  H25  H  HCH3  0   0.226   3.6896  -2.5561  -2.2238
 PWK  H26  H  HCH3  0   0.259   5.0897  -3.5540  -1.7925

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
 PWK  OAF  CAT  single    1.351  0.020  1.351
 PWK  CAT  CAJ  aromatic  1.382  0.020  1.382
 PWK  CAT  CAV  aromatic  1.407  0.020  1.407
 PWK  OAP  CAV  single    1.348  0.020  1.348
 PWK  OAP  CAB  single    1.411  0.020  1.411
 PWK  CAJ  CAH  aromatic  1.394  0.020  1.394
 PWK  CAV  CAL  aromatic  1.385  0.020  1.385
 PWK  CAH  CAR  aromatic  1.384  0.020  1.384
 PWK  CAL  CAR  aromatic  1.400  0.020  1.400
 PWK  CAR  CAN  single    1.504  0.020  1.504
 PWK  CAN  CAX  single    1.539  0.020  1.539
 PWK  CAD  CAX  single    1.526  0.020  1.526
 PWK  CAX  CAW  single    1.543  0.020  1.543
 PWK  CAW  CAC  single    1.527  0.020  1.527
 PWK  CAW  CAM  single    1.540  0.020  1.540
 PWK  CAM  CAQ  single    1.504  0.020  1.504
 PWK  CAQ  CAK  aromatic  1.399  0.020  1.399
 PWK  CAQ  CAG  aromatic  1.386  0.020  1.386
 PWK  CAK  CAU  aromatic  1.385  0.020  1.385
 PWK  CAG  CAI  aromatic  1.393  0.020  1.393
 PWK  CAU  OAO  single    1.352  0.020  1.352
 PWK  CAU  CAS  aromatic  1.406  0.020  1.406
 PWK  OAO  CAA  single    1.413  0.020  1.413
 PWK  CAI  CAS  aromatic  1.382  0.020  1.382
 PWK  CAS  OAE  single    1.351  0.020  1.351
 PWK  CAA  H1   single    0.970  0.020  1.090
 PWK  CAA  H2   single    0.970  0.020  1.090
 PWK  CAA  H3   single    0.970  0.020  1.090
 PWK  CAK  H4   single    0.930  0.020  1.080
 PWK  OAE  H5   single    0.850  0.020  0.980
 PWK  CAI  H6   single    0.930  0.020  1.080
 PWK  CAG  H7   single    0.930  0.020  1.080
 PWK  CAM  H8   single    0.970  0.020  1.090
 PWK  CAM  H9   single    0.970  0.020  1.090
 PWK  CAW  H10  single    0.970  0.020  1.090
 PWK  CAC  H11  single    0.970  0.020  1.090
 PWK  CAC  H12  single    0.970  0.020  1.090
 PWK  CAC  H13  single    0.970  0.020  1.090
 PWK  CAX  H14  single    0.970  0.020  1.090
 PWK  CAD  H15  single    0.970  0.020  1.090
 PWK  CAD  H16  single    0.970  0.020  1.090
 PWK  CAD  H17  single    0.970  0.020  1.090
 PWK  CAN  H18  single    0.970  0.020  1.090
 PWK  CAN  H19  single    0.970  0.020  1.090
 PWK  CAL  H20  single    0.930  0.020  1.080
 PWK  CAH  H21  single    0.930  0.020  1.080
 PWK  CAJ  H22  single    0.930  0.020  1.080
 PWK  OAF  H23  single    0.850  0.020  0.980
 PWK  CAB  H24  single    0.970  0.020  1.090
 PWK  CAB  H25  single    0.970  0.020  1.090
 PWK  CAB  H26  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
 PWK  H3   CAA  H2   108.80  3.000
 PWK  H3   CAA  H1   108.95  3.000
 PWK  H2   CAA  H1   108.81  3.000
 PWK  H3   CAA  OAO  106.60  3.000
 PWK  H2   CAA  OAO  111.81  3.000
 PWK  H1   CAA  OAO  111.77  3.000
 PWK  CAU  OAO  CAA  118.63  3.000
 PWK  CAS  CAU  CAK  119.97  3.000
 PWK  CAS  CAU  OAO  114.65  3.000
 PWK  CAK  CAU  OAO  125.38  3.000
 PWK  H4   CAK  CAQ  118.95  3.000
 PWK  H4   CAK  CAU  120.00  3.000
 PWK  CAQ  CAK  CAU  121.05  3.000
 PWK  CAI  CAS  OAE  119.54  3.000
 PWK  OAE  CAS  CAU  121.39  3.000
 PWK  CAI  CAS  CAU  119.07  3.000
 PWK  H5   OAE  CAS  110.06  3.000
 PWK  H6   CAI  CAG  120.31  3.000
 PWK  H6   CAI  CAS  119.21  3.000
 PWK  CAG  CAI  CAS  120.48  3.000
 PWK  H7   CAG  CAQ  119.78  3.000
 PWK  H7   CAG  CAI  119.17  3.000
 PWK  CAQ  CAG  CAI  121.05  3.000
 PWK  CAM  CAQ  CAG  121.79  3.000
 PWK  CAG  CAQ  CAK  118.37  3.000
 PWK  CAM  CAQ  CAK  119.84  3.000
 PWK  H9   CAM  H8   106.31  3.000
 PWK  H9   CAM  CAW  109.98  3.000
 PWK  H8   CAM  CAW  108.48  3.000
 PWK  H9   CAM  CAQ  108.54  3.000
 PWK  H8   CAM  CAQ  109.40  3.000
 PWK  CAW  CAM  CAQ  113.86  3.000
 PWK  H10  CAW  CAX  107.68  3.000
 PWK  H10  CAW  CAC  107.93  3.000
 PWK  CAX  CAW  CAC  112.57  3.000
 PWK  H10  CAW  CAM  108.16  3.000
 PWK  CAC  CAW  CAM  109.62  3.000
 PWK  CAX  CAW  CAM  110.73  3.000
 PWK  H13  CAC  H12  107.84  3.000
 PWK  H13  CAC  H11  107.33  3.000
 PWK  H12  CAC  H11  107.61  3.000
 PWK  H13  CAC  CAW  111.94  3.000
 PWK  H12  CAC  CAW  110.92  3.000
 PWK  H11  CAC  CAW  111.01  3.000
 PWK  H14  CAX  CAN  108.00  3.000
 PWK  H14  CAX  CAD  107.78  3.000
 PWK  CAN  CAX  CAD  109.52  3.000
 PWK  H14  CAX  CAW  107.19  3.000
 PWK  CAD  CAX  CAW  112.93  3.000
 PWK  CAN  CAX  CAW  111.21  3.000
 PWK  H17  CAD  H16  107.63  3.000
 PWK  H17  CAD  H15  107.80  3.000
 PWK  H16  CAD  H15  107.32  3.000
 PWK  H17  CAD  CAX  111.10  3.000
 PWK  H16  CAD  CAX  110.85  3.000
 PWK  H15  CAD  CAX  111.95  3.000
 PWK  H19  CAN  H18  106.27  3.000
 PWK  H19  CAN  CAR  109.60  3.000
 PWK  H18  CAN  CAR  108.48  3.000
 PWK  H19  CAN  CAX  108.67  3.000
 PWK  H18  CAN  CAX  110.06  3.000
 PWK  CAR  CAN  CAX  113.51  3.000
 PWK  CAH  CAR  CAL  118.37  3.000
 PWK  CAL  CAR  CAN  119.52  3.000
 PWK  CAH  CAR  CAN  122.11  3.000
 PWK  H20  CAL  CAV  120.06  3.000
 PWK  H20  CAL  CAR  118.44  3.000
 PWK  CAV  CAL  CAR  121.50  3.000
 PWK  H21  CAH  CAJ  119.22  3.000
 PWK  H21  CAH  CAR  120.03  3.000
 PWK  CAJ  CAH  CAR  120.75  3.000
 PWK  H22  CAJ  CAT  119.54  3.000
 PWK  H22  CAJ  CAH  119.70  3.000
 PWK  CAT  CAJ  CAH  120.76  3.000
 PWK  CAV  CAT  OAF  116.98  3.000
 PWK  CAV  CAT  CAJ  119.17  3.000
 PWK  OAF  CAT  CAJ  123.84  3.000
 PWK  H23  OAF  CAT  109.71  3.000
 PWK  OAP  CAV  CAT  115.48  3.000
 PWK  OAP  CAV  CAL  125.08  3.000
 PWK  CAT  CAV  CAL  119.45  3.000
 PWK  CAB  OAP  CAV  118.13  3.000
 PWK  H26  CAB  H25  108.73  3.000
 PWK  H26  CAB  H24  108.80  3.000
 PWK  H25  CAB  H24  108.58  3.000
 PWK  H26  CAB  OAP  106.60  3.000
 PWK  H25  CAB  OAP  112.07  3.000
 PWK  H24  CAB  OAP  111.97  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
 PWK  CONST_01  CAG  CAQ  CAK  CAU     0.00   0.0  0
 PWK  CONST_02  CAG  CAI  CAS  CAU     0.00   0.0  0
 PWK  CONST_03  CAI  CAG  CAQ  CAK     0.00   0.0  0
 PWK  CONST_04  CAI  CAS  CAU  CAK     0.00   0.0  0
 PWK  CONST_05  CAQ  CAK  CAU  CAS     0.00   0.0  0
 PWK  CONST_06  CAQ  CAG  CAI  CAS     0.00   0.0  0
 PWK  CONST_07  CAT  CAJ  CAH  CAR     0.00   0.0  0
 PWK  CONST_08  CAT  CAV  CAL  CAR     0.00   0.0  0
 PWK  CONST_09  CAJ  CAT  CAV  CAL     0.00   0.0  0
 PWK  CONST_10  CAJ  CAH  CAR  CAL     0.00   0.0  0
 PWK  CONST_11  CAV  CAT  CAJ  CAH     0.00   0.0  0
 PWK  CONST_12  CAV  CAL  CAR  CAH     0.00   0.0  0
 PWK  CONST_13  CAQ  CAK  CAU  OAO   180.00   0.0  0
 PWK  CONST_14  CAI  CAS  CAU  OAO   180.00   0.0  0
 PWK  CONST_15  CAM  CAQ  CAK  CAU   180.00   0.0  0
 PWK  CONST_16  OAE  CAS  CAU  CAK   180.00   0.0  0
 PWK  CONST_17  CAG  CAI  CAS  OAE   180.00   0.0  0
 PWK  CONST_18  CAM  CAQ  CAG  CAI   180.00   0.0  0
 PWK  CONST_19  CAJ  CAH  CAR  CAN   180.00   0.0  0
 PWK  CONST_20  CAV  CAL  CAR  CAN   180.00   0.0  0
 PWK  CONST_21  OAP  CAV  CAL  CAR   180.00   0.0  0
 PWK  CONST_22  OAF  CAT  CAV  CAL   180.00   0.0  0
 PWK  CONST_23  OAF  CAT  CAJ  CAH   180.00   0.0  0
 PWK  CONST_24  OAP  CAV  CAT  CAJ   180.00   0.0  0
 PWK  CONST_25  H6   CAI  CAS  CAU   180.00   0.0  0
 PWK  CONST_26  H7   CAG  CAQ  CAK   180.00   0.0  0
 PWK  CONST_27  H4   CAK  CAU  CAS   180.00   0.0  0
 PWK  CONST_28  H22  CAJ  CAH  CAR   180.00   0.0  0
 PWK  CONST_29  H21  CAH  CAR  CAL   180.00   0.0  0
 PWK  CONST_30  H20  CAL  CAR  CAH   180.00   0.0  0
 PWK  Var_01    CAK  CAU  OAO  CAA    -3.30  30.0  2
 PWK  Var_02    CAW  CAM  CAQ  CAK    71.36  30.0  2
 PWK  Var_03    CAH  CAR  CAN  CAX  -109.23  30.0  2
 PWK  Var_04    H1   CAA  OAO  CAU   -59.34  30.0  3
 PWK  Var_05    H24  CAB  OAP  CAV   -60.28  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
 PWK  chir_01  CAW  CAX  CAC  CAM  positiv
 PWK  chir_02  CAX  CAN  CAD  CAW  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
 PWK  plan-1  OAO  0.020
 PWK  plan-1  CAU  0.020
 PWK  plan-1  CAK  0.020
 PWK  plan-1  CAS  0.020
 PWK  plan-1  OAE  0.020
 PWK  plan-1  CAI  0.020
 PWK  plan-1  CAG  0.020
 PWK  plan-1  CAQ  0.020
 PWK  plan-1  CAM  0.020
 PWK  plan-1  H4   0.020
 PWK  plan-1  H6   0.020
 PWK  plan-1  H7   0.020
 PWK  plan-2  CAN  0.020
 PWK  plan-2  CAR  0.020
 PWK  plan-2  CAL  0.020
 PWK  plan-2  CAH  0.020
 PWK  plan-2  CAJ  0.020
 PWK  plan-2  CAT  0.020
 PWK  plan-2  OAF  0.020
 PWK  plan-2  CAV  0.020
 PWK  plan-2  OAP  0.020
 PWK  plan-2  H20  0.020
 PWK  plan-2  H21  0.020
 PWK  plan-2  H22  0.020

