# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 04:11:23 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 4-[2-(4-hydroxyphenyl)butan-2-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2
#
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
 H3W  H3W  4-[2-(4-hydroxyphenyl)butan-2-yl]phenol  ligand  36  18  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_H3W
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
 H3W  CAA  C  CH3   0  -0.665   1.3561   3.2751  -0.5902
 H3W  CAB  C  CH3   0  -0.670  -0.0860   1.9219   1.7657
 H3W  CAE  C  CR16  0  -0.323   3.3540  -0.5014   0.9389
 H3W  CAF  C  CR16  0  -0.373   2.4150  -1.2432  -1.1388
 H3W  CAG  C  CR16  0  -0.368  -3.4668   0.0622  -0.7935
 H3W  CAH  C  CR16  0  -0.325  -2.5949  -1.4727   0.8276
 H3W  CAI  C  CR16  0  -0.315   2.2483   0.3170   1.1345
 H3W  CAJ  C  CR16  0  -0.273   1.3204  -0.4234  -0.9230
 H3W  CAK  C  CR16  0  -0.331  -2.3077   0.8241  -0.6828
 H3W  CAL  C  CR16  0  -0.274  -1.4508  -0.7025   0.9223
 H3W  CAM  C  CH2   0  -0.417   0.1005   2.4192  -0.6844
 H3W  CAN  C  CR6   0   0.333   3.4463  -1.2876  -0.2027
 H3W  CAO  C  CR6   0   0.333  -3.6203  -1.0917  -0.0376
 H3W  CAP  C  CR6   0   0.147   1.2081   0.3774   0.2133
 H3W  CAQ  C  CR6   0   0.160  -1.2746   0.4650   0.1739
 H3W  CAR  C  CT    0  -0.199  -0.0029   1.2931   0.3676
 H3W  OAD  O  OH1   0  -0.637  -4.7195  -1.8733  -0.1014
 H3W  H1   H  HCH3  0   0.221   1.4039   3.8318   0.3462
 H3W  H2   H  HCH3  0   0.227   2.2641   2.6758  -0.6669
 H3W  H3   H  HCH3  0   0.233   1.3717   4.0043  -1.4005
 H3W  H4   H  HCH3  0   0.234   0.7728   2.5546   1.9918
 H3W  H5   H  HCH3  0   0.242  -0.9773   2.5479   1.8307
 H3W  H6   H  HCH3  0   0.237  -0.1559   1.1641   2.5470
 H3W  H7   H  HCR6  0   0.257   4.1472  -0.5274   1.6759
 H3W  H8   H  HCR6  0   0.265   2.4609  -1.8525  -2.0348
 H3W  H9   H  HCR6  0   0.265  -4.2481   0.3777  -1.4763
 H3W  H10  H  HCR6  0   0.258  -2.6961  -2.3725   1.4220
 H3W  H11  H  HCR6  0   0.247   2.2209   0.9169   2.0345
 H3W  H12  H  HCR6  0   0.248   0.5290  -0.4167  -1.6633
 H3W  H13  H  HCR6  0   0.251  -2.2356   1.7122  -1.2955
 H3W  H14  H  HCR6  0   0.245  -0.6681  -1.0278   1.5979
 H3W  H15  H  HCH2  0   0.228  -0.7725   3.0713  -0.5898
 H3W  H16  H  HCH2  0   0.228   0.0486   1.9799  -1.6851
 H3W  H17  H  HOH1  0   0.472   4.4851  -2.5602  -1.1815
 H3W  H18  H  HOH1  0   0.472  -5.3619  -1.4945  -0.7114
 H3W  OAC  O  OH1   0  -0.637   4.5382  -2.0675  -0.3552

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
 H3W  OAC  CAN  single    1.350  0.020  1.350
 H3W  CAN  CAF  aromatic  1.394  0.020  1.394
 H3W  CAN  CAE  aromatic  1.389  0.020  1.389
 H3W  CAF  CAJ  aromatic  1.384  0.020  1.384
 H3W  CAE  CAI  aromatic  1.389  0.020  1.389
 H3W  CAJ  CAP  aromatic  1.395  0.020  1.395
 H3W  CAI  CAP  aromatic  1.391  0.020  1.391
 H3W  CAP  CAR  single    1.526  0.020  1.526
 H3W  CAL  CAH  aromatic  1.382  0.020  1.382
 H3W  CAL  CAQ  aromatic  1.398  0.020  1.398
 H3W  CAH  CAO  aromatic  1.395  0.020  1.395
 H3W  CAR  CAQ  single    1.530  0.020  1.530
 H3W  CAR  CAB  single    1.535  0.020  1.535
 H3W  CAR  CAM  single    1.545  0.020  1.545
 H3W  CAQ  CAK  aromatic  1.389  0.020  1.389
 H3W  CAA  CAM  single    1.523  0.020  1.523
 H3W  CAO  OAD  single    1.350  0.020  1.350
 H3W  CAO  CAG  aromatic  1.388  0.020  1.388
 H3W  CAK  CAG  aromatic  1.391  0.020  1.391
 H3W  CAA  H1   single    0.970  0.020  1.090
 H3W  CAA  H2   single    0.970  0.020  1.090
 H3W  CAA  H3   single    0.970  0.020  1.090
 H3W  CAB  H4   single    0.970  0.020  1.090
 H3W  CAB  H5   single    0.970  0.020  1.090
 H3W  CAB  H6   single    0.970  0.020  1.090
 H3W  CAE  H7   single    0.930  0.020  1.080
 H3W  CAF  H8   single    0.930  0.020  1.080
 H3W  CAG  H9   single    0.930  0.020  1.080
 H3W  CAH  H10  single    0.930  0.020  1.080
 H3W  CAI  H11  single    0.930  0.020  1.080
 H3W  CAJ  H12  single    0.930  0.020  1.080
 H3W  CAK  H13  single    0.930  0.020  1.080
 H3W  CAL  H14  single    0.930  0.020  1.080
 H3W  CAM  H15  single    0.970  0.020  1.090
 H3W  CAM  H16  single    0.970  0.020  1.090
 H3W  OAC  H17  single    0.850  0.020  0.980
 H3W  OAD  H18  single    0.850  0.020  0.980

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
 H3W  H3   CAA  H2   107.66  3.000
 H3W  H3   CAA  H1   107.23  3.000
 H3W  H2   CAA  H1   107.73  3.000
 H3W  H3   CAA  CAM  109.98  3.000
 H3W  H2   CAA  CAM  111.92  3.000
 H3W  H1   CAA  CAM  112.10  3.000
 H3W  H6   CAB  H5   107.67  3.000
 H3W  H6   CAB  H4   107.76  3.000
 H3W  H5   CAB  H4   107.34  3.000
 H3W  H6   CAB  CAR  111.80  3.000
 H3W  H5   CAB  CAR  109.48  3.000
 H3W  H4   CAB  CAR  112.57  3.000
 H3W  H7   CAE  CAN  119.80  3.000
 H3W  H7   CAE  CAI  120.08  3.000
 H3W  CAN  CAE  CAI  120.13  3.000
 H3W  H8   CAF  CAN  120.38  3.000
 H3W  H8   CAF  CAJ  119.66  3.000
 H3W  CAN  CAF  CAJ  119.95  3.000
 H3W  H9   CAG  CAO  120.34  3.000
 H3W  H9   CAG  CAK  119.40  3.000
 H3W  CAO  CAG  CAK  120.26  3.000
 H3W  H10  CAH  CAO  119.91  3.000
 H3W  H10  CAH  CAL  120.17  3.000
 H3W  CAO  CAH  CAL  119.92  3.000
 H3W  H11  CAI  CAP  120.52  3.000
 H3W  H11  CAI  CAE  117.64  3.000
 H3W  CAP  CAI  CAE  121.84  3.000
 H3W  H12  CAJ  CAP  119.62  3.000
 H3W  H12  CAJ  CAF  118.33  3.000
 H3W  CAP  CAJ  CAF  122.05  3.000
 H3W  H13  CAK  CAQ  120.80  3.000
 H3W  H13  CAK  CAG  117.40  3.000
 H3W  CAQ  CAK  CAG  121.80  3.000
 H3W  H14  CAL  CAQ  119.56  3.000
 H3W  H14  CAL  CAH  118.24  3.000
 H3W  CAQ  CAL  CAH  122.20  3.000
 H3W  H16  CAM  H15  106.30  3.000
 H3W  H16  CAM  CAR  109.09  3.000
 H3W  H15  CAM  CAR  108.80  3.000
 H3W  H16  CAM  CAA  108.75  3.000
 H3W  H15  CAM  CAA  108.52  3.000
 H3W  CAR  CAM  CAA  115.02  3.000
 H3W  OAC  CAN  CAF  122.74  3.000
 H3W  CAF  CAN  CAE  119.00  3.000
 H3W  OAC  CAN  CAE  118.26  3.000
 H3W  OAD  CAO  CAH  118.02  3.000
 H3W  OAD  CAO  CAG  123.06  3.000
 H3W  CAH  CAO  CAG  118.92  3.000
 H3W  CAR  CAP  CAJ  119.40  3.000
 H3W  CAR  CAP  CAI  123.55  3.000
 H3W  CAJ  CAP  CAI  117.03  3.000
 H3W  CAR  CAQ  CAL  119.28  3.000
 H3W  CAR  CAQ  CAK  123.80  3.000
 H3W  CAL  CAQ  CAK  116.89  3.000
 H3W  CAQ  CAR  CAP  108.78  3.000
 H3W  CAQ  CAR  CAM  111.35  3.000
 H3W  CAP  CAR  CAM  108.39  3.000
 H3W  CAM  CAR  CAB  108.99  3.000
 H3W  CAQ  CAR  CAB  106.98  3.000
 H3W  CAP  CAR  CAB  112.38  3.000
 H3W  H18  OAD  CAO  110.19  3.000
 H3W  H17  OAC  CAN  110.34  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
 H3W  CONST_01  CAJ  CAF  CAN  CAE     0.00   0.0  0
 H3W  CONST_02  CAJ  CAP  CAI  CAE     0.00   0.0  0
 H3W  CONST_03  CAI  CAE  CAN  CAF     0.00   0.0  0
 H3W  CONST_04  CAI  CAP  CAJ  CAF     0.00   0.0  0
 H3W  CONST_05  CAL  CAH  CAO  CAG     0.00   0.0  0
 H3W  CONST_06  CAL  CAQ  CAK  CAG     0.00   0.0  0
 H3W  CONST_07  CAK  CAQ  CAL  CAH     0.00   0.0  0
 H3W  CONST_08  CAK  CAG  CAO  CAH     0.00   0.0  0
 H3W  CONST_09  CAP  CAJ  CAF  CAN     0.00   0.0  0
 H3W  CONST_10  CAP  CAI  CAE  CAN     0.00   0.0  0
 H3W  CONST_11  CAQ  CAL  CAH  CAO     0.00   0.0  0
 H3W  CONST_12  CAQ  CAK  CAG  CAO     0.00   0.0  0
 H3W  CONST_13  CAR  CAP  CAI  CAE   180.00   0.0  0
 H3W  CONST_14  CAR  CAP  CAJ  CAF   180.00   0.0  0
 H3W  CONST_15  CAR  CAQ  CAK  CAG   180.00   0.0  0
 H3W  CONST_16  CAR  CAQ  CAL  CAH   180.00   0.0  0
 H3W  CONST_17  OAC  CAN  CAE  CAI   180.00   0.0  0
 H3W  CONST_18  OAC  CAN  CAF  CAJ   180.00   0.0  0
 H3W  CONST_19  OAD  CAO  CAG  CAK   180.00   0.0  0
 H3W  CONST_20  OAD  CAO  CAH  CAL   180.00   0.0  0
 H3W  CONST_21  H8   CAF  CAN  CAE   180.00   0.0  0
 H3W  CONST_22  H7   CAE  CAN  CAF   180.00   0.0  0
 H3W  CONST_23  H10  CAH  CAO  CAG   180.00   0.0  0
 H3W  CONST_24  H9   CAG  CAO  CAH   180.00   0.0  0
 H3W  CONST_25  H12  CAJ  CAP  CAI   180.00   0.0  0
 H3W  CONST_26  H11  CAI  CAP  CAJ   180.00   0.0  0
 H3W  CONST_27  H14  CAL  CAQ  CAK   180.00   0.0  0
 H3W  CONST_28  H13  CAK  CAQ  CAL   180.00   0.0  0
 H3W  Var_01    CAQ  CAR  CAP  CAI  -129.71  30.0  2
 H3W  Var_02    CAP  CAR  CAQ  CAK  -129.81  30.0  2
 H3W  Var_03    H4   CAB  CAR  CAP    61.91  30.0  3
 H3W  Var_04    H1   CAA  CAM  CAR   -63.94  30.0  3

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
 H3W  plan-1  CAG  0.020
 H3W  plan-1  CAH  0.020
 H3W  plan-1  CAK  0.020
 H3W  plan-1  CAL  0.020
 H3W  plan-1  CAO  0.020
 H3W  plan-1  CAQ  0.020
 H3W  plan-1  CAR  0.020
 H3W  plan-1  OAD  0.020
 H3W  plan-1  H9   0.020
 H3W  plan-1  H10  0.020
 H3W  plan-1  H13  0.020
 H3W  plan-1  H14  0.020
 H3W  plan-2  CAE  0.020
 H3W  plan-2  CAF  0.020
 H3W  plan-2  CAI  0.020
 H3W  plan-2  CAJ  0.020
 H3W  plan-2  CAN  0.020
 H3W  plan-2  CAP  0.020
 H3W  plan-2  CAR  0.020
 H3W  plan-2  H7   0.020
 H3W  plan-2  H8   0.020
 H3W  plan-2  H11  0.020
 H3W  plan-2  H12  0.020
 H3W  plan-2  OAC  0.020

