# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 16:24:44 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 4,4',4''-[(2R)-butane-1,1,2-triyl]triphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C(c1ccc(O)cc1)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
 FYS  FYS  4,4',4''-[(2R)-butane-1,1,2-triyl]triphenol  ligand  47  25  .  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_FYS
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
 FYS  CAB  C  CH3   0  -0.662   0.2122  -3.8911   0.8683
 FYS  OAD  O  OH1   0  -0.635  -6.2246  -0.3787   0.2215
 FYS  CAE  C  CR16  0  -0.326   3.7760  -1.1117   1.3986
 FYS  CAF  C  CR16  0  -0.372   3.6549  -1.2214  -0.9973
 FYS  CAG  C  CR16  0  -0.321  -4.0698   0.0101   1.0794
 FYS  CAH  C  CR16  0  -0.371  -4.3083  -0.7277  -1.1926
 FYS  CAI  C  CR16  0  -0.327   0.7827   2.8741   1.1693
 FYS  CAJ  C  CR16  0  -0.370   0.5435   3.2558  -1.1883
 FYS  CAK  C  CR16  0  -0.307   2.3927  -1.1887   1.4572
 FYS  CAL  C  CR16  0  -0.294   2.2728  -1.2988  -0.9155
 FYS  CAM  C  CR16  0  -0.293  -2.6947   0.0345   0.9199
 FYS  CAN  C  CR16  0  -0.316  -2.9266  -0.6993  -1.3316
 FYS  CAO  C  CR16  0  -0.296   0.3227   1.5785   0.9980
 FYS  CAP  C  CR16  0  -0.304   0.0837   1.9550  -1.3376
 FYS  CAR  C  CH2   0  -0.400  -0.3728  -2.7851   0.0023
 FYS  OAS  O  OH1   0  -0.637   1.3527   4.9780   0.2877
 FYS  CAT  C  CH1   0  -0.312   0.1088  -1.3823   0.3958
 FYS  CAU  C  CH1   0  -0.411  -0.5879  -0.3033  -0.4660
 FYS  CAV  C  CR6   0   0.332   4.4172  -1.1254   0.1642
 FYS  CAW  C  CR6   0   0.334  -4.8898  -0.3730   0.0192
 FYS  CAX  C  CR6   0   0.333   0.8964   3.7251   0.0727
 FYS  CAY  C  CR6   0   0.175   1.6125  -1.2808   0.3095
 FYS  CAZ  C  CR6   0   0.178  -2.0927  -0.3204  -0.2867
 FYS  CBA  C  CR6   0   0.187  -0.0391   1.0908  -0.2555
 FYS  H1   H  HCH3  0   0.229  -0.1999  -4.8613   0.5890
 FYS  H2   H  HCH3  0   0.223   1.2967  -3.9520   0.7718
 FYS  H3   H  HCH3  0   0.216  -0.0144  -3.7276   1.9239
 FYS  H4   H  HOH1  0   0.471   6.0868  -1.0480  -0.7614
 FYS  H5   H  HOH1  0   0.473  -6.6814  -0.6647  -0.5771
 FYS  H6   H  HCR6  0   0.256   4.3598  -1.0368   2.3078
 FYS  H7   H  HCR6  0   0.264   4.1389  -1.2344  -1.9681
 FYS  H8   H  HCR6  0   0.259  -4.5127   0.2926   2.0265
 FYS  H9   H  HCR6  0   0.267  -4.9262  -1.0273  -2.0319
 FYS  H10  H  HCR6  0   0.258   1.0619   3.2265   2.1546
 FYS  H11  H  HCR6  0   0.265   0.6282   3.8994  -2.0568
 FYS  H12  H  HCR6  0   0.244   1.9101  -1.1721   2.4282
 FYS  H13  H  HCR6  0   0.244   1.7065  -1.3737  -1.8371
 FYS  H14  H  HCR6  0   0.246  -2.0899   0.3468   1.7631
 FYS  H15  H  HCR6  0   0.250  -2.4931  -0.9873  -2.2823
 FYS  H16  H  HCR6  0   0.241   0.2594   0.9412   1.8711
 FYS  H17  H  HCR6  0   0.246  -0.1859   1.6099  -2.3293
 FYS  H18  H  HCH2  0   0.212  -0.1256  -2.9668  -1.0489
 FYS  H19  H  HCH2  0   0.233  -1.4631  -2.8178   0.0695
 FYS  H20  H  HOH1  0   0.472   1.4056   5.4621  -0.5438
 FYS  H21  H  HCH1  0   0.235  -0.1781  -1.2263   1.4429
 FYS  H22  H  HCH1  0   0.250  -0.3994  -0.5661  -1.5129
 FYS  OAC  O  OH1   0  -0.638   5.7659  -1.0429   0.1469

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
 FYS  CAJ  CAP  aromatic  1.388  0.020  1.388
 FYS  CAJ  CAX  aromatic  1.391  0.020  1.391
 FYS  CAP  CBA  aromatic  1.390  0.020  1.390
 FYS  CAG  CAM  aromatic  1.385  0.020  1.385
 FYS  CAG  CAW  aromatic  1.394  0.020  1.394
 FYS  OAD  CAW  single    1.350  0.020  1.350
 FYS  CAM  CAZ  aromatic  1.394  0.020  1.394
 FYS  OAS  CAX  single    1.351  0.020  1.351
 FYS  CAW  CAH  aromatic  1.390  0.020  1.390
 FYS  CAX  CAI  aromatic  1.393  0.020  1.393
 FYS  CAZ  CAU  single    1.515  0.020  1.515
 FYS  CAZ  CAN  aromatic  1.389  0.020  1.389
 FYS  CBA  CAU  single    1.513  0.020  1.513
 FYS  CBA  CAO  aromatic  1.393  0.020  1.393
 FYS  CAH  CAN  aromatic  1.389  0.020  1.389
 FYS  CAU  CAT  single    1.547  0.020  1.547
 FYS  CAI  CAO  aromatic  1.385  0.020  1.385
 FYS  CAR  CAT  single    1.534  0.020  1.534
 FYS  CAR  CAB  single    1.522  0.020  1.522
 FYS  CAT  CAY  single    1.510  0.020  1.510
 FYS  CAK  CAY  aromatic  1.391  0.020  1.391
 FYS  CAK  CAE  aromatic  1.387  0.020  1.387
 FYS  CAY  CAL  aromatic  1.392  0.020  1.392
 FYS  CAE  CAV  aromatic  1.391  0.020  1.391
 FYS  CAL  CAF  aromatic  1.387  0.020  1.387
 FYS  CAV  CAF  aromatic  1.393  0.020  1.393
 FYS  CAV  OAC  single    1.351  0.020  1.351
 FYS  CAB  H1   single    0.970  0.020  1.090
 FYS  CAB  H2   single    0.970  0.020  1.090
 FYS  CAB  H3   single    0.970  0.020  1.090
 FYS  OAC  H4   single    0.850  0.020  0.980
 FYS  OAD  H5   single    0.850  0.020  0.980
 FYS  CAE  H6   single    0.930  0.020  1.080
 FYS  CAF  H7   single    0.930  0.020  1.080
 FYS  CAG  H8   single    0.930  0.020  1.080
 FYS  CAH  H9   single    0.930  0.020  1.080
 FYS  CAI  H10  single    0.930  0.020  1.080
 FYS  CAJ  H11  single    0.930  0.020  1.080
 FYS  CAK  H12  single    0.930  0.020  1.080
 FYS  CAL  H13  single    0.930  0.020  1.080
 FYS  CAM  H14  single    0.930  0.020  1.080
 FYS  CAN  H15  single    0.930  0.020  1.080
 FYS  CAO  H16  single    0.930  0.020  1.080
 FYS  CAP  H17  single    0.930  0.020  1.080
 FYS  CAR  H18  single    0.970  0.020  1.090
 FYS  CAR  H19  single    0.970  0.020  1.090
 FYS  OAS  H20  single    0.850  0.020  0.980
 FYS  CAT  H21  single    0.970  0.020  1.090
 FYS  CAU  H22  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
 FYS  H3   CAB  H2   107.47  3.000
 FYS  H3   CAB  H1   107.61  3.000
 FYS  H2   CAB  H1   107.67  3.000
 FYS  H3   CAB  CAR  111.20  3.000
 FYS  H2   CAB  CAR  111.87  3.000
 FYS  H1   CAB  CAR  110.83  3.000
 FYS  H5   OAD  CAW  110.23  3.000
 FYS  H6   CAE  CAV  119.80  3.000
 FYS  H6   CAE  CAK  120.40  3.000
 FYS  CAV  CAE  CAK  119.79  3.000
 FYS  H7   CAF  CAV  120.19  3.000
 FYS  H7   CAF  CAL  119.79  3.000
 FYS  CAV  CAF  CAL  120.02  3.000
 FYS  H8   CAG  CAW  119.75  3.000
 FYS  H8   CAG  CAM  120.15  3.000
 FYS  CAW  CAG  CAM  120.10  3.000
 FYS  H9   CAH  CAW  120.45  3.000
 FYS  H9   CAH  CAN  119.67  3.000
 FYS  CAW  CAH  CAN  119.88  3.000
 FYS  H10  CAI  CAX  119.76  3.000
 FYS  H10  CAI  CAO  120.16  3.000
 FYS  CAX  CAI  CAO  120.08  3.000
 FYS  H11  CAJ  CAX  120.40  3.000
 FYS  H11  CAJ  CAP  119.74  3.000
 FYS  CAX  CAJ  CAP  119.85  3.000
 FYS  H12  CAK  CAY  119.36  3.000
 FYS  H12  CAK  CAE  118.75  3.000
 FYS  CAY  CAK  CAE  121.89  3.000
 FYS  H13  CAL  CAY  120.08  3.000
 FYS  H13  CAL  CAF  118.32  3.000
 FYS  CAY  CAL  CAF  121.60  3.000
 FYS  H14  CAM  CAZ  120.38  3.000
 FYS  H14  CAM  CAG  118.02  3.000
 FYS  CAZ  CAM  CAG  121.60  3.000
 FYS  H15  CAN  CAZ  119.48  3.000
 FYS  H15  CAN  CAH  118.70  3.000
 FYS  CAZ  CAN  CAH  121.83  3.000
 FYS  H16  CAO  CBA  120.29  3.000
 FYS  H16  CAO  CAI  118.04  3.000
 FYS  CBA  CAO  CAI  121.66  3.000
 FYS  H17  CAP  CBA  119.49  3.000
 FYS  H17  CAP  CAJ  118.63  3.000
 FYS  CBA  CAP  CAJ  121.89  3.000
 FYS  H19  CAR  H18  106.22  3.000
 FYS  H19  CAR  CAT  108.95  3.000
 FYS  H18  CAR  CAT  109.08  3.000
 FYS  H19  CAR  CAB  109.07  3.000
 FYS  H18  CAR  CAB  109.81  3.000
 FYS  CAT  CAR  CAB  113.45  3.000
 FYS  H20  OAS  CAX  110.32  3.000
 FYS  H21  CAT  CAY  107.79  3.000
 FYS  H21  CAT  CAU  108.35  3.000
 FYS  CAY  CAT  CAU  111.72  3.000
 FYS  H21  CAT  CAR  107.02  3.000
 FYS  CAY  CAT  CAR  111.07  3.000
 FYS  CAU  CAT  CAR  110.70  3.000
 FYS  H22  CAU  CBA  106.95  3.000
 FYS  H22  CAU  CAZ  106.33  3.000
 FYS  CBA  CAU  CAZ  110.74  3.000
 FYS  H22  CAU  CAT  106.71  3.000
 FYS  CBA  CAU  CAT  113.69  3.000
 FYS  CAZ  CAU  CAT  111.93  3.000
 FYS  CAF  CAV  CAE  119.23  3.000
 FYS  CAF  CAV  OAC  122.67  3.000
 FYS  CAE  CAV  OAC  118.09  3.000
 FYS  CAH  CAW  CAG  119.15  3.000
 FYS  CAH  CAW  OAD  122.90  3.000
 FYS  CAG  CAW  OAD  117.96  3.000
 FYS  OAS  CAX  CAJ  122.88  3.000
 FYS  OAS  CAX  CAI  117.98  3.000
 FYS  CAJ  CAX  CAI  119.14  3.000
 FYS  CAT  CAY  CAL  121.47  3.000
 FYS  CAL  CAY  CAK  117.46  3.000
 FYS  CAT  CAY  CAK  121.07  3.000
 FYS  CAU  CAZ  CAN  120.66  3.000
 FYS  CAN  CAZ  CAM  117.45  3.000
 FYS  CAU  CAZ  CAM  121.88  3.000
 FYS  CAU  CBA  CAP  119.77  3.000
 FYS  CAU  CBA  CAO  122.83  3.000
 FYS  CAP  CBA  CAO  117.38  3.000
 FYS  H4   OAC  CAV  110.14  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
 FYS  CONST_01  CAL  CAY  CAK  CAE    0.00   0.0  0
 FYS  CONST_02  CAL  CAF  CAV  CAE    0.00   0.0  0
 FYS  CONST_03  CAK  CAY  CAL  CAF    0.00   0.0  0
 FYS  CONST_04  CAK  CAE  CAV  CAF    0.00   0.0  0
 FYS  CONST_05  CAN  CAZ  CAM  CAG    0.00   0.0  0
 FYS  CONST_06  CAN  CAH  CAW  CAG    0.00   0.0  0
 FYS  CONST_07  CAM  CAG  CAW  CAH    0.00   0.0  0
 FYS  CONST_08  CAM  CAZ  CAN  CAH    0.00   0.0  0
 FYS  CONST_09  CAP  CAJ  CAX  CAI    0.00   0.0  0
 FYS  CONST_10  CAP  CBA  CAO  CAI    0.00   0.0  0
 FYS  CONST_11  CAO  CBA  CAP  CAJ    0.00   0.0  0
 FYS  CONST_12  CAO  CAI  CAX  CAJ    0.00   0.0  0
 FYS  CONST_13  CAY  CAK  CAE  CAV    0.00   0.0  0
 FYS  CONST_14  CAY  CAL  CAF  CAV    0.00   0.0  0
 FYS  CONST_15  CAZ  CAM  CAG  CAW    0.00   0.0  0
 FYS  CONST_16  CAZ  CAN  CAH  CAW    0.00   0.0  0
 FYS  CONST_17  CBA  CAP  CAJ  CAX    0.00   0.0  0
 FYS  CONST_18  CBA  CAO  CAI  CAX    0.00   0.0  0
 FYS  CONST_19  CAK  CAE  CAV  OAC  180.00   0.0  0
 FYS  CONST_20  CAL  CAF  CAV  OAC  180.00   0.0  0
 FYS  CONST_21  CAM  CAG  CAW  OAD  180.00   0.0  0
 FYS  CONST_22  CAN  CAH  CAW  OAD  180.00   0.0  0
 FYS  CONST_23  CAT  CAY  CAK  CAE  180.00   0.0  0
 FYS  CONST_24  CAT  CAY  CAL  CAF  180.00   0.0  0
 FYS  CONST_25  CAU  CAZ  CAM  CAG  180.00   0.0  0
 FYS  CONST_26  CAU  CAZ  CAN  CAH  180.00   0.0  0
 FYS  CONST_27  CAU  CBA  CAO  CAI  180.00   0.0  0
 FYS  CONST_28  CAU  CBA  CAP  CAJ  180.00   0.0  0
 FYS  CONST_29  OAS  CAX  CAI  CAO  180.00   0.0  0
 FYS  CONST_30  OAS  CAX  CAJ  CAP  180.00   0.0  0
 FYS  CONST_31  H7   CAF  CAV  CAE  180.00   0.0  0
 FYS  CONST_32  H6   CAE  CAV  CAF  180.00   0.0  0
 FYS  CONST_33  H9   CAH  CAW  CAG  180.00   0.0  0
 FYS  CONST_34  H8   CAG  CAW  CAH  180.00   0.0  0
 FYS  CONST_35  H11  CAJ  CAX  CAI  180.00   0.0  0
 FYS  CONST_36  H10  CAI  CAX  CAJ  180.00   0.0  0
 FYS  CONST_37  H13  CAL  CAY  CAK  180.00   0.0  0
 FYS  CONST_38  H12  CAK  CAY  CAL  180.00   0.0  0
 FYS  CONST_39  H15  CAN  CAZ  CAM  180.00   0.0  0
 FYS  CONST_40  H14  CAM  CAZ  CAN  180.00   0.0  0
 FYS  CONST_41  H17  CAP  CBA  CAO  180.00   0.0  0
 FYS  CONST_42  H16  CAO  CBA  CAP  180.00   0.0  0
 FYS  Var_01    CBA  CAU  CAZ  CAM  -60.97  30.0  2
 FYS  Var_02    CAZ  CAU  CBA  CAO   87.33  30.0  2
 FYS  Var_03    H1   CAB  CAR  CAT  176.84  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
 FYS  chir_01  CAT  CAU  CAR  CAY  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
 FYS  plan-1  OAD  0.020
 FYS  plan-1  CAG  0.020
 FYS  plan-1  CAH  0.020
 FYS  plan-1  CAM  0.020
 FYS  plan-1  CAN  0.020
 FYS  plan-1  CAU  0.020
 FYS  plan-1  CAW  0.020
 FYS  plan-1  CAZ  0.020
 FYS  plan-1  H8   0.020
 FYS  plan-1  H9   0.020
 FYS  plan-1  H14  0.020
 FYS  plan-1  H15  0.020
 FYS  plan-2  CAI  0.020
 FYS  plan-2  CAJ  0.020
 FYS  plan-2  CAO  0.020
 FYS  plan-2  CAP  0.020
 FYS  plan-2  OAS  0.020
 FYS  plan-2  CAU  0.020
 FYS  plan-2  CAX  0.020
 FYS  plan-2  CBA  0.020
 FYS  plan-2  H10  0.020
 FYS  plan-2  H11  0.020
 FYS  plan-2  H16  0.020
 FYS  plan-2  H17  0.020
 FYS  plan-3  CAE  0.020
 FYS  plan-3  CAF  0.020
 FYS  plan-3  CAK  0.020
 FYS  plan-3  CAL  0.020
 FYS  plan-3  CAT  0.020
 FYS  plan-3  CAV  0.020
 FYS  plan-3  CAY  0.020
 FYS  plan-3  H6   0.020
 FYS  plan-3  H7   0.020
 FYS  plan-3  H12  0.020
 FYS  plan-3  H13  0.020
 FYS  plan-3  OAC  0.020

