# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 08:36:15 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]([C@H](c1ccccc1)c2ccc(O)cc2)c3ccc(O)cc3
#
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
 FNJ  FNJ  4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol  ligand  46  24  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FNJ
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
 FNJ  CAQ  C  CR16  0  -0.292   2.4611   0.4193  -1.2057
 FNJ  CAR  C  CR16  0  -0.368   3.8228   0.1885  -1.0695
 FNJ  CAS  C  CR6   0   0.332   4.4637   0.5059   0.1222
 FNJ  OAX  O  OH1   0  -0.639   5.7866   0.3091   0.3178
 FNJ  CAT  C  CR16  0  -0.326   3.7225   1.0518   1.1675
 FNJ  CAU  C  CR16  0  -0.297   2.3644   1.2735   1.0107
 FNJ  CAP  C  CR6   0   0.176   1.7047   0.9664  -0.1779
 FNJ  CAI  C  CH1   0  -0.320   0.2200   1.1923  -0.3414
 FNJ  CAV  C  CH2   0  -0.412  -0.1835   2.6301   0.0041
 FNJ  CAW  C  CH3   0  -0.662   0.5082   3.6733  -0.8613
 FNJ  CAH  C  CH1   0  -0.384  -0.5754   0.1691   0.5019
 FNJ  CAE  C  CR6   0   0.153  -2.0777   0.2255   0.3080
 FNJ  CAD  C  CR16  0  -0.317  -2.6888   0.5725  -0.8919
 FNJ  CAC  C  CR16  0  -0.372  -4.0701   0.5592  -1.0344
 FNJ  CAB  C  CR6   0   0.336  -4.8805   0.1920   0.0342
 FNJ  OAG  O  OH1   0  -0.635  -6.2277   0.1635  -0.0439
 FNJ  CAA  C  CR16  0  -0.323  -4.2876  -0.1577   1.2451
 FNJ  CAF  C  CR16  0  -0.290  -2.9089  -0.1362   1.3672
 FNJ  CAJ  C  CR6   0   0.205  -0.0717  -1.2415   0.2795
 FNJ  CAK  C  CR16  0  -0.299  -0.2165  -1.8744  -0.9531
 FNJ  CAL  C  CR16  0  -0.239   0.2708  -3.1566  -1.1551
 FNJ  CAM  C  CR16  0  -0.277   0.9090  -3.8339  -0.1227
 FNJ  CAN  C  CR16  0  -0.239   1.0547  -3.2149   1.1100
 FNJ  CAO  C  CR16  0  -0.319   0.5679  -1.9285   1.3048
 FNJ  H1   H  HCR6  0   0.239   1.9790   0.1571  -2.1399
 FNJ  H2   H  HCR6  0   0.262   4.3794  -0.2409  -1.8952
 FNJ  H3   H  HOH1  0   0.471   6.1921  -0.0437  -0.4815
 FNJ  H4   H  HCR6  0   0.256   4.2125   1.3065   2.0993
 FNJ  H5   H  HCR6  0   0.243   1.8187   1.7023   1.8433
 FNJ  H6   H  HCH1  0   0.234  -0.0140   1.0240  -1.3994
 FNJ  H7   H  HCH2  0   0.235  -1.2651   2.7337  -0.1062
 FNJ  H8   H  HCH2  0   0.218   0.0286   2.8203   1.0605
 FNJ  H9   H  HCH3  0   0.229   0.1682   4.6778  -0.6081
 FNJ  H10  H  HCH3  0   0.224   1.5912   3.6486  -0.7370
 FNJ  H11  H  HCH3  0   0.217   0.2954   3.5107  -1.9198
 FNJ  H12  H  HCH1  0   0.250  -0.3872   0.4143   1.5539
 FNJ  H13  H  HCR6  0   0.254  -2.0979   0.8769  -1.7472
 FNJ  H14  H  HCR6  0   0.268  -4.5110   0.8450  -1.9831
 FNJ  H15  H  HOH1  0   0.473  -6.5175   0.4414  -0.9193
 FNJ  H16  H  HCR6  0   0.260  -4.9064  -0.4404   2.0878
 FNJ  H17  H  HCR6  0   0.247  -2.4672  -0.4137   2.3176
 FNJ  H18  H  HCR6  0   0.243  -0.7141  -1.3635  -1.7690
 FNJ  H19  H  HCR6  0   0.249   0.1514  -3.6302  -2.1215
 FNJ  H20  H  HCR6  0   0.249   1.2872  -4.8357  -0.2806
 FNJ  H21  H  HCR6  0   0.249   1.5504  -3.7308   1.9227
 FNJ  H22  H  HCR6  0   0.239   0.6927  -1.4491   2.2688

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
 FNJ  CAA  CAF  aromatic  1.384  0.020  1.384
 FNJ  CAA  CAB  aromatic  1.393  0.020  1.393
 FNJ  CAF  CAE  aromatic  1.394  0.020  1.394
 FNJ  CAL  CAK  aromatic  1.386  0.020  1.386
 FNJ  CAL  CAM  aromatic  1.390  0.020  1.390
 FNJ  CAK  CAJ  aromatic  1.393  0.020  1.393
 FNJ  OAG  CAB  single    1.350  0.020  1.350
 FNJ  CAB  CAC  aromatic  1.390  0.020  1.390
 FNJ  CAM  CAN  aromatic  1.387  0.020  1.387
 FNJ  CAE  CAH  single    1.516  0.020  1.516
 FNJ  CAE  CAD  aromatic  1.391  0.020  1.391
 FNJ  CAJ  CAH  single    1.514  0.020  1.514
 FNJ  CAJ  CAO  aromatic  1.390  0.020  1.390
 FNJ  CAH  CAI  single    1.546  0.020  1.546
 FNJ  CAN  CAO  aromatic  1.389  0.020  1.389
 FNJ  CAC  CAD  aromatic  1.389  0.020  1.389
 FNJ  CAV  CAI  single    1.533  0.020  1.533
 FNJ  CAV  CAW  single    1.522  0.020  1.522
 FNJ  CAI  CAP  single    1.511  0.020  1.511
 FNJ  CAQ  CAP  aromatic  1.388  0.020  1.388
 FNJ  CAQ  CAR  aromatic  1.388  0.020  1.388
 FNJ  CAP  CAU  aromatic  1.394  0.020  1.394
 FNJ  CAR  CAS  aromatic  1.390  0.020  1.390
 FNJ  CAU  CAT  aromatic  1.385  0.020  1.385
 FNJ  CAS  CAT  aromatic  1.393  0.020  1.393
 FNJ  CAS  OAX  single    1.352  0.020  1.352
 FNJ  CAQ  H1   single    0.930  0.020  1.080
 FNJ  CAR  H2   single    0.930  0.020  1.080
 FNJ  OAX  H3   single    0.850  0.020  0.980
 FNJ  CAT  H4   single    0.930  0.020  1.080
 FNJ  CAU  H5   single    0.930  0.020  1.080
 FNJ  CAI  H6   single    0.970  0.020  1.090
 FNJ  CAV  H7   single    0.970  0.020  1.090
 FNJ  CAV  H8   single    0.970  0.020  1.090
 FNJ  CAW  H9   single    0.970  0.020  1.090
 FNJ  CAW  H10  single    0.970  0.020  1.090
 FNJ  CAW  H11  single    0.970  0.020  1.090
 FNJ  CAH  H12  single    0.970  0.020  1.090
 FNJ  CAD  H13  single    0.930  0.020  1.080
 FNJ  CAC  H14  single    0.930  0.020  1.080
 FNJ  OAG  H15  single    0.850  0.020  0.980
 FNJ  CAA  H16  single    0.930  0.020  1.080
 FNJ  CAF  H17  single    0.930  0.020  1.080
 FNJ  CAK  H18  single    0.930  0.020  1.080
 FNJ  CAL  H19  single    0.930  0.020  1.080
 FNJ  CAM  H20  single    0.930  0.020  1.080
 FNJ  CAN  H21  single    0.930  0.020  1.080
 FNJ  CAO  H22  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
 FNJ  H1   CAQ  CAP  119.42  3.000
 FNJ  H1   CAQ  CAR  118.75  3.000
 FNJ  CAP  CAQ  CAR  121.83  3.000
 FNJ  H2   CAR  CAS  120.44  3.000
 FNJ  H2   CAR  CAQ  119.66  3.000
 FNJ  CAS  CAR  CAQ  119.91  3.000
 FNJ  CAT  CAS  OAX  117.99  3.000
 FNJ  OAX  CAS  CAR  122.82  3.000
 FNJ  CAT  CAS  CAR  119.18  3.000
 FNJ  H3   OAX  CAS  110.20  3.000
 FNJ  H4   CAT  CAU  120.23  3.000
 FNJ  H4   CAT  CAS  119.80  3.000
 FNJ  CAU  CAT  CAS  119.97  3.000
 FNJ  H5   CAU  CAP  120.26  3.000
 FNJ  H5   CAU  CAT  118.03  3.000
 FNJ  CAP  CAU  CAT  121.70  3.000
 FNJ  CAI  CAP  CAU  121.64  3.000
 FNJ  CAU  CAP  CAQ  117.40  3.000
 FNJ  CAI  CAP  CAQ  120.95  3.000
 FNJ  H6   CAI  CAH  108.35  3.000
 FNJ  H6   CAI  CAV  107.77  3.000
 FNJ  CAH  CAI  CAV  111.25  3.000
 FNJ  H6   CAI  CAP  106.93  3.000
 FNJ  CAV  CAI  CAP  112.00  3.000
 FNJ  CAH  CAI  CAP  110.34  3.000
 FNJ  H8   CAV  H7   105.84  3.000
 FNJ  H8   CAV  CAW  109.99  3.000
 FNJ  H7   CAV  CAW  109.13  3.000
 FNJ  H8   CAV  CAI  109.25  3.000
 FNJ  H7   CAV  CAI  109.08  3.000
 FNJ  CAW  CAV  CAI  113.28  3.000
 FNJ  H11  CAW  H10  107.50  3.000
 FNJ  H11  CAW  H9   107.55  3.000
 FNJ  H10  CAW  H9   107.70  3.000
 FNJ  H11  CAW  CAV  111.14  3.000
 FNJ  H10  CAW  CAV  111.79  3.000
 FNJ  H9   CAW  CAV  110.96  3.000
 FNJ  H12  CAH  CAJ  106.99  3.000
 FNJ  H12  CAH  CAE  106.52  3.000
 FNJ  CAJ  CAH  CAE  110.22  3.000
 FNJ  H12  CAH  CAI  106.68  3.000
 FNJ  CAJ  CAH  CAI  111.42  3.000
 FNJ  CAE  CAH  CAI  114.55  3.000
 FNJ  CAF  CAE  CAD  117.27  3.000
 FNJ  CAD  CAE  CAH  123.73  3.000
 FNJ  CAF  CAE  CAH  118.96  3.000
 FNJ  H13  CAD  CAC  117.66  3.000
 FNJ  H13  CAD  CAE  120.78  3.000
 FNJ  CAC  CAD  CAE  121.55  3.000
 FNJ  H14  CAC  CAB  120.33  3.000
 FNJ  H14  CAC  CAD  119.45  3.000
 FNJ  CAB  CAC  CAD  120.22  3.000
 FNJ  CAA  CAB  OAG  118.02  3.000
 FNJ  OAG  CAB  CAC  122.87  3.000
 FNJ  CAA  CAB  CAC  119.10  3.000
 FNJ  H15  OAG  CAB  110.29  3.000
 FNJ  H16  CAA  CAF  120.30  3.000
 FNJ  H16  CAA  CAB  119.92  3.000
 FNJ  CAF  CAA  CAB  119.79  3.000
 FNJ  H17  CAF  CAA  118.63  3.000
 FNJ  H17  CAF  CAE  119.30  3.000
 FNJ  CAA  CAF  CAE  122.06  3.000
 FNJ  CAO  CAJ  CAK  118.42  3.000
 FNJ  CAO  CAJ  CAH  120.34  3.000
 FNJ  CAK  CAJ  CAH  121.23  3.000
 FNJ  H18  CAK  CAL  119.19  3.000
 FNJ  H18  CAK  CAJ  119.98  3.000
 FNJ  CAL  CAK  CAJ  120.83  3.000
 FNJ  H19  CAL  CAM  120.03  3.000
 FNJ  H19  CAL  CAK  119.72  3.000
 FNJ  CAM  CAL  CAK  120.25  3.000
 FNJ  H20  CAM  CAN  120.39  3.000
 FNJ  H20  CAM  CAL  120.21  3.000
 FNJ  CAN  CAM  CAL  119.40  3.000
 FNJ  H21  CAN  CAO  119.76  3.000
 FNJ  H21  CAN  CAM  120.17  3.000
 FNJ  CAO  CAN  CAM  120.07  3.000
 FNJ  H22  CAO  CAN  119.60  3.000
 FNJ  H22  CAO  CAJ  119.37  3.000
 FNJ  CAN  CAO  CAJ  121.03  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
 FNJ  CONST_01  CAT  CAU  CAP  CAQ    0.00   0.0  0
 FNJ  CONST_02  CAT  CAS  CAR  CAQ    0.00   0.0  0
 FNJ  CONST_03  CAU  CAP  CAQ  CAR    0.00   0.0  0
 FNJ  CONST_04  CAU  CAT  CAS  CAR    0.00   0.0  0
 FNJ  CONST_05  CAP  CAQ  CAR  CAS    0.00   0.0  0
 FNJ  CONST_06  CAP  CAU  CAT  CAS    0.00   0.0  0
 FNJ  CONST_07  CAB  CAA  CAF  CAE    0.00   0.0  0
 FNJ  CONST_08  CAB  CAC  CAD  CAE    0.00   0.0  0
 FNJ  CONST_09  CAA  CAF  CAE  CAD    0.00   0.0  0
 FNJ  CONST_10  CAA  CAB  CAC  CAD    0.00   0.0  0
 FNJ  CONST_11  CAF  CAA  CAB  CAC    0.00   0.0  0
 FNJ  CONST_12  CAF  CAE  CAD  CAC    0.00   0.0  0
 FNJ  CONST_13  CAM  CAL  CAK  CAJ    0.00   0.0  0
 FNJ  CONST_14  CAM  CAN  CAO  CAJ    0.00   0.0  0
 FNJ  CONST_15  CAN  CAM  CAL  CAK    0.00   0.0  0
 FNJ  CONST_16  CAN  CAO  CAJ  CAK    0.00   0.0  0
 FNJ  CONST_17  CAO  CAJ  CAK  CAL    0.00   0.0  0
 FNJ  CONST_18  CAO  CAN  CAM  CAL    0.00   0.0  0
 FNJ  CONST_19  OAX  CAS  CAR  CAQ  180.00   0.0  0
 FNJ  CONST_20  CAI  CAP  CAQ  CAR  180.00   0.0  0
 FNJ  CONST_21  CAU  CAT  CAS  OAX  180.00   0.0  0
 FNJ  CONST_22  CAI  CAP  CAU  CAT  180.00   0.0  0
 FNJ  CONST_23  CAA  CAF  CAE  CAH  180.00   0.0  0
 FNJ  CONST_24  CAC  CAD  CAE  CAH  180.00   0.0  0
 FNJ  CONST_25  CAL  CAK  CAJ  CAH  180.00   0.0  0
 FNJ  CONST_26  CAN  CAO  CAJ  CAH  180.00   0.0  0
 FNJ  CONST_27  OAG  CAB  CAC  CAD  180.00   0.0  0
 FNJ  CONST_28  CAF  CAA  CAB  OAG  180.00   0.0  0
 FNJ  CONST_29  H5   CAU  CAP  CAQ  180.00   0.0  0
 FNJ  CONST_30  H4   CAT  CAS  CAR  180.00   0.0  0
 FNJ  CONST_31  H1   CAQ  CAR  CAS  180.00   0.0  0
 FNJ  CONST_32  H2   CAR  CAS  CAT  180.00   0.0  0
 FNJ  CONST_33  H16  CAA  CAF  CAE  180.00   0.0  0
 FNJ  CONST_34  H14  CAC  CAD  CAE  180.00   0.0  0
 FNJ  CONST_35  H17  CAF  CAE  CAD  180.00   0.0  0
 FNJ  CONST_36  H13  CAD  CAC  CAB  180.00   0.0  0
 FNJ  CONST_37  H19  CAL  CAK  CAJ  180.00   0.0  0
 FNJ  CONST_38  H21  CAN  CAO  CAJ  180.00   0.0  0
 FNJ  CONST_39  H20  CAM  CAL  CAK  180.00   0.0  0
 FNJ  CONST_40  H22  CAO  CAJ  CAK  180.00   0.0  0
 FNJ  CONST_41  H18  CAK  CAL  CAM  180.00   0.0  0
 FNJ  Var_01    H9   CAW  CAV  CAI  177.99  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
 FNJ  chir_01  CAI  CAH  CAV  CAP  negativ
 FNJ  chir_02  CAH  CAI  CAJ  CAE  positiv

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
 FNJ  plan-1  CAQ  0.020
 FNJ  plan-1  CAR  0.020
 FNJ  plan-1  CAS  0.020
 FNJ  plan-1  OAX  0.020
 FNJ  plan-1  CAT  0.020
 FNJ  plan-1  CAU  0.020
 FNJ  plan-1  CAP  0.020
 FNJ  plan-1  CAI  0.020
 FNJ  plan-1  H1   0.020
 FNJ  plan-1  H2   0.020
 FNJ  plan-1  H4   0.020
 FNJ  plan-1  H5   0.020
 FNJ  plan-2  CAH  0.020
 FNJ  plan-2  CAE  0.020
 FNJ  plan-2  CAD  0.020
 FNJ  plan-2  CAC  0.020
 FNJ  plan-2  CAB  0.020
 FNJ  plan-2  OAG  0.020
 FNJ  plan-2  CAA  0.020
 FNJ  plan-2  CAF  0.020
 FNJ  plan-2  H13  0.020
 FNJ  plan-2  H14  0.020
 FNJ  plan-2  H16  0.020
 FNJ  plan-2  H17  0.020
 FNJ  plan-3  CAH  0.020
 FNJ  plan-3  CAJ  0.020
 FNJ  plan-3  CAK  0.020
 FNJ  plan-3  CAL  0.020
 FNJ  plan-3  CAM  0.020
 FNJ  plan-3  CAN  0.020
 FNJ  plan-3  CAO  0.020
 FNJ  plan-3  H18  0.020
 FNJ  plan-3  H19  0.020
 FNJ  plan-3  H20  0.020
 FNJ  plan-3  H21  0.020
 FNJ  plan-3  H22  0.020

