# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 11:28:56 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: 2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-(2-phenylethyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1CC=C(C)C
#
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
 YFE  YFE  '2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-(2-phenylethyl)benzoic acid'  ligand  48  25  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YFE
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
 YFE  CAB   C  CH3    0  -0.722   5.9572   1.4873  -0.1444
 YFE  CAR   C  C      0   0.055   5.2165   0.7141  -1.1953
 YFE  CAC   C  CH3    0  -0.700   5.5930   1.0696  -2.6041
 YFE  CAG   C  C1     0  -0.283   4.2955  -0.2267  -0.9510
 YFE  CAN   C  CH2    0  -0.578   3.7960  -0.7112   0.3832
 YFE  CAX   C  CR6    0  -0.120   2.2871  -0.6900   0.4689
 YFE  CAW   C  CR6    0   0.341   1.5356  -1.8537   0.6811
 YFE  CAM   C  CR16   0  -0.475   0.1513  -1.7911   0.7896
 YFE  OAQ   O  O2     0  -0.476   2.2351  -3.0072   0.7825
 YFE  CAA   C  CH3    0  -0.431   1.5330  -4.2086   1.0158
 YFE  CAU   C  CR6    0   0.328   1.5945   0.5167   0.3556
 YFE  OAF   O  OH1    0  -0.638   2.2535   1.6865   0.1537
 YFE  CAY   C  CR6    0  -0.179   0.2070   0.5992   0.4620
 YFE  CAS   C  C      0   0.353  -0.4760   1.9541   0.3386
 YFE  OAE   O  OC    -1  -0.602  -0.5861   2.6118   1.3895
 YFE  OAD   O  O      0  -0.594  -0.8689   2.2776  -0.7985
 YFE  CAV   C  CR6    0   0.113  -0.5114  -0.5684   0.6860
 YFE  CAP   C  CH2    0  -0.521  -2.0140  -0.5345   0.7330
 YFE  CAO   C  CH2    0  -0.500  -2.6220  -0.6726  -0.6731
 YFE  CAT   C  CR6    0   0.123  -4.0906  -0.3610  -0.6800
 YFE  CAK   C  CR16   0  -0.305  -4.5134   0.9677  -0.7240
 YFE  CAI   C  CR16   0  -0.241  -5.8632   1.2872  -0.6925
 YFE  CAH   C  CR16   0  -0.274  -6.8166   0.2785  -0.6134
 YFE  CAJ   C  CR16   0  -0.242  -6.4076  -1.0474  -0.5671
 YFE  CAL   C  CR16   0  -0.316  -5.0541  -1.3627  -0.5998
 YFE  HAB1  H  HCH3   0   0.243   5.7995   2.5607  -0.2759
 YFE  HAB2  H  HCH3   0   0.243   5.6778   1.2289   0.8742
 YFE  HAB3  H  HCH3   0   0.248   7.0322   1.3191  -0.2436
 YFE  HAC1  H  HCH3   0   0.236   6.6574   0.8924  -2.7752
 YFE  HAC2  H  HCH3   0   0.240   5.0303   0.4945  -3.3386
 YFE  HAC3  H  HCH3   0   0.236   5.4189   2.1310  -2.7957
 YFE  HAG   H  H      0   0.240   3.8359  -0.7121  -1.8083
 YFE  HAN1  H  HCH2   0   0.275   4.1563  -1.7278   0.5429
 YFE  HAN2  H  HCH2   0   0.262   4.2163  -0.1199   1.2013
 YFE  HAM   H  HCR6   0   0.260  -0.4363  -2.6846   0.9586
 YFE  HAA1  H  HCH3   0   0.224   0.9840  -4.1859   1.9612
 YFE  HAA2  H  HCH3   0   0.224   0.8308  -4.4386   0.2099
 YFE  HAA3  H  HCH3   0   0.256   2.2789  -4.9984   1.0638
 YFE  HAF   H  HOH1   0   0.471   3.0995   1.5205  -0.2857
 YFE  HAP1  H  HCH2   0   0.246  -2.3942  -1.3380   1.3689
 YFE  HAP2  H  HCH2   0   0.246  -2.3538   0.4022   1.1806
 YFE  HAO1  H  HCH2   0   0.254  -2.1012   0.0141  -1.3421
 YFE  HAO2  H  HCH2   0   0.240  -2.4409  -1.6842  -1.0434
 YFE  HAK   H  HCR6   0   0.247  -3.7687   1.7540  -0.7855
 YFE  HAL   H  HCR6   0   0.243  -4.7447  -2.4013  -0.5668
 YFE  HAI   H  HCR6   0   0.250  -6.1721   2.3243  -0.7325
 YFE  HAH   H  HCR6   0   0.251  -7.8707   0.5236  -0.5908
 YFE  HAJ   H  HCR6   0   0.251  -7.1431  -1.8395  -0.5080

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
 YFE  CAB  CAR   single    1.500  0.020  1.500
 YFE  CAR  CAC   single    1.501  0.020  1.501
 YFE  CAR  CAG   double    1.339  0.020  1.339
 YFE  CAG  CAN   single    1.505  0.020  1.505
 YFE  CAN  CAX   single    1.512  0.020  1.512
 YFE  CAX  CAW   aromatic  1.401  0.020  1.401
 YFE  CAX  CAU   aromatic  1.396  0.020  1.396
 YFE  CAW  CAM   aromatic  1.390  0.020  1.390
 YFE  CAW  OAQ   single    1.353  0.020  1.353
 YFE  CAM  CAV   aromatic  1.395  0.020  1.395
 YFE  OAQ  CAA   single    1.411  0.020  1.411
 YFE  CAU  OAF   single    1.358  0.020  1.358
 YFE  CAU  CAY   aromatic  1.394  0.020  1.394
 YFE  CAY  CAS   single    1.522  0.020  1.522
 YFE  CAY  CAV   aromatic  1.389  0.020  1.389
 YFE  CAS  OAE   deloc     1.245  0.020  1.245
 YFE  CAS  OAD   deloc     1.246  0.020  1.246
 YFE  CAV  CAP   single    1.504  0.020  1.504
 YFE  CAP  CAO   single    1.538  0.020  1.538
 YFE  CAO  CAT   single    1.501  0.020  1.501
 YFE  CAT  CAK   aromatic  1.395  0.020  1.395
 YFE  CAT  CAL   aromatic  1.392  0.020  1.392
 YFE  CAK  CAI   aromatic  1.387  0.020  1.387
 YFE  CAI  CAH   aromatic  1.390  0.020  1.390
 YFE  CAH  CAJ   aromatic  1.388  0.020  1.388
 YFE  CAJ  CAL   aromatic  1.390  0.020  1.390
 YFE  CAB  HAB1  single    0.970  0.020  1.090
 YFE  CAB  HAB2  single    0.970  0.020  1.090
 YFE  CAB  HAB3  single    0.970  0.020  1.090
 YFE  CAC  HAC1  single    0.970  0.020  1.090
 YFE  CAC  HAC2  single    0.970  0.020  1.090
 YFE  CAC  HAC3  single    0.970  0.020  1.090
 YFE  CAG  HAG   single    0.930  0.020  1.080
 YFE  CAN  HAN1  single    0.970  0.020  1.090
 YFE  CAN  HAN2  single    0.970  0.020  1.090
 YFE  CAM  HAM   single    0.930  0.020  1.080
 YFE  CAA  HAA1  single    0.970  0.020  1.090
 YFE  CAA  HAA2  single    0.970  0.020  1.090
 YFE  CAA  HAA3  single    0.970  0.020  1.090
 YFE  OAF  HAF   single    0.850  0.020  0.980
 YFE  CAP  HAP1  single    0.970  0.020  1.090
 YFE  CAP  HAP2  single    0.970  0.020  1.090
 YFE  CAO  HAO1  single    0.970  0.020  1.090
 YFE  CAO  HAO2  single    0.970  0.020  1.090
 YFE  CAK  HAK   single    0.930  0.020  1.080
 YFE  CAL  HAL   single    0.930  0.020  1.080
 YFE  CAI  HAI   single    0.930  0.020  1.080
 YFE  CAH  HAH   single    0.930  0.020  1.080
 YFE  CAJ  HAJ   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
 YFE  HAB3  CAB  HAB2  107.54  3.000
 YFE  HAB3  CAB  HAB1  106.39  3.000
 YFE  HAB2  CAB  HAB1  108.00  3.000
 YFE  HAB3  CAB  CAR   110.05  3.000
 YFE  HAB2  CAB  CAR   114.00  3.000
 YFE  HAB1  CAB  CAR   110.53  3.000
 YFE  CAG   CAR  CAC   120.67  3.000
 YFE  CAG   CAR  CAB   125.02  3.000
 YFE  CAC   CAR  CAB   114.30  3.000
 YFE  HAC3  CAC  HAC2  108.20  3.000
 YFE  HAC3  CAC  HAC1  106.57  3.000
 YFE  HAC2  CAC  HAC1  108.18  3.000
 YFE  HAC3  CAC  CAR   110.78  3.000
 YFE  HAC2  CAC  CAR   112.22  3.000
 YFE  HAC1  CAC  CAR   110.67  3.000
 YFE  HAG   CAG  CAN   114.53  3.000
 YFE  HAG   CAG  CAR   117.43  3.000
 YFE  CAN   CAG  CAR   128.04  3.000
 YFE  HAN2  CAN  HAN1  105.52  3.000
 YFE  HAN2  CAN  CAX   109.50  3.000
 YFE  HAN1  CAN  CAX   109.55  3.000
 YFE  HAN2  CAN  CAG   111.21  3.000
 YFE  HAN1  CAN  CAG   108.69  3.000
 YFE  CAX   CAN  CAG   112.16  3.000
 YFE  CAU   CAX  CAW   117.65  3.000
 YFE  CAU   CAX  CAN   120.18  3.000
 YFE  CAW   CAX  CAN   122.16  3.000
 YFE  OAQ   CAW  CAM   123.20  3.000
 YFE  OAQ   CAW  CAX   116.24  3.000
 YFE  CAM   CAW  CAX   120.56  3.000
 YFE  HAM   CAM  CAV   118.51  3.000
 YFE  HAM   CAM  CAW   121.03  3.000
 YFE  CAV   CAM  CAW   120.46  3.000
 YFE  CAA   OAQ  CAW   118.76  3.000
 YFE  HAA3  CAA  HAA2  108.68  3.000
 YFE  HAA3  CAA  HAA1  108.74  3.000
 YFE  HAA2  CAA  HAA1  108.62  3.000
 YFE  HAA3  CAA  OAQ   106.52  3.000
 YFE  HAA2  CAA  OAQ   112.14  3.000
 YFE  HAA1  CAA  OAQ   112.03  3.000
 YFE  CAY   CAU  OAF   116.33  3.000
 YFE  CAY   CAU  CAX   122.60  3.000
 YFE  OAF   CAU  CAX   121.07  3.000
 YFE  HAF   OAF  CAU   110.13  3.000
 YFE  CAV   CAY  CAS   121.95  3.000
 YFE  CAV   CAY  CAU   118.51  3.000
 YFE  CAS   CAY  CAU   119.54  3.000
 YFE  OAD   CAS  OAE   127.27  3.000
 YFE  OAD   CAS  CAY   116.53  3.000
 YFE  OAE   CAS  CAY   116.20  3.000
 YFE  CAP   CAV  CAY   120.19  3.000
 YFE  CAP   CAV  CAM   119.49  3.000
 YFE  CAY   CAV  CAM   120.21  3.000
 YFE  HAP2  CAP  HAP1  106.48  3.000
 YFE  HAP2  CAP  CAO   109.18  3.000
 YFE  HAP1  CAP  CAO   109.17  3.000
 YFE  HAP2  CAP  CAV   110.06  3.000
 YFE  HAP1  CAP  CAV   110.44  3.000
 YFE  CAO   CAP  CAV   111.37  3.000
 YFE  HAO2  CAO  HAO1  107.21  3.000
 YFE  HAO2  CAO  CAT   110.66  3.000
 YFE  HAO1  CAO  CAT   109.48  3.000
 YFE  HAO2  CAO  CAP   109.11  3.000
 YFE  HAO1  CAO  CAP   108.38  3.000
 YFE  CAT   CAO  CAP   111.85  3.000
 YFE  CAL   CAT  CAK   118.51  3.000
 YFE  CAL   CAT  CAO   121.83  3.000
 YFE  CAK   CAT  CAO   119.63  3.000
 YFE  HAK   CAK  CAI   120.15  3.000
 YFE  HAK   CAK  CAT   118.95  3.000
 YFE  CAI   CAK  CAT   120.90  3.000
 YFE  HAI   CAI  CAH   120.10  3.000
 YFE  HAI   CAI  CAK   119.82  3.000
 YFE  CAH   CAI  CAK   120.09  3.000
 YFE  HAH   CAH  CAJ   120.16  3.000
 YFE  HAH   CAH  CAI   120.31  3.000
 YFE  CAJ   CAH  CAI   119.53  3.000
 YFE  HAJ   CAJ  CAL   119.80  3.000
 YFE  HAJ   CAJ  CAH   120.03  3.000
 YFE  CAL   CAJ  CAH   120.17  3.000
 YFE  HAL   CAL  CAJ   119.63  3.000
 YFE  HAL   CAL  CAT   119.57  3.000
 YFE  CAJ   CAL  CAT   120.80  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
 YFE  CONST_01  CAV   CAM  CAW  CAX     0.00   0.0  0
 YFE  CONST_02  CAV   CAY  CAU  CAX     0.00   0.0  0
 YFE  CONST_03  CAY   CAU  CAX  CAW     0.00   0.0  0
 YFE  CONST_04  CAY   CAV  CAM  CAW     0.00   0.0  0
 YFE  CONST_05  CAU   CAX  CAW  CAM     0.00   0.0  0
 YFE  CONST_06  CAU   CAY  CAV  CAM     0.00   0.0  0
 YFE  CONST_07  CAH   CAI  CAK  CAT     0.00   0.0  0
 YFE  CONST_08  CAH   CAJ  CAL  CAT     0.00   0.0  0
 YFE  CONST_09  CAJ   CAL  CAT  CAK     0.00   0.0  0
 YFE  CONST_10  CAJ   CAH  CAI  CAK     0.00   0.0  0
 YFE  CONST_11  CAL   CAT  CAK  CAI     0.00   0.0  0
 YFE  CONST_12  CAL   CAJ  CAH  CAI     0.00   0.0  0
 YFE  CONST_13  CAM   CAW  CAX  CAN   180.00   0.0  0
 YFE  CONST_14  CAY   CAU  CAX  CAN   180.00   0.0  0
 YFE  CONST_15  CAS   CAY  CAU  CAX   180.00   0.0  0
 YFE  CONST_16  OAF   CAU  CAX  CAW   180.00   0.0  0
 YFE  CONST_17  CAP   CAV  CAM  CAW   180.00   0.0  0
 YFE  CONST_18  CAS   CAY  CAV  CAM   180.00   0.0  0
 YFE  CONST_19  CAU   CAX  CAW  OAQ   180.00   0.0  0
 YFE  CONST_20  CAV   CAM  CAW  OAQ   180.00   0.0  0
 YFE  CONST_21  CAP   CAV  CAY  CAU   180.00   0.0  0
 YFE  CONST_22  CAV   CAY  CAU  OAF   180.00   0.0  0
 YFE  CONST_23  CAI   CAK  CAT  CAO   180.00   0.0  0
 YFE  CONST_24  CAJ   CAL  CAT  CAO   180.00   0.0  0
 YFE  CONST_25  HAM   CAM  CAW  CAX   180.00   0.0  0
 YFE  CONST_26  HAI   CAI  CAK  CAT   180.00   0.0  0
 YFE  CONST_27  HAJ   CAJ  CAL  CAT   180.00   0.0  0
 YFE  CONST_28  HAL   CAL  CAT  CAK   180.00   0.0  0
 YFE  CONST_29  HAH   CAH  CAI  CAK   180.00   0.0  0
 YFE  CONST_30  HAK   CAK  CAI  CAH   180.00   0.0  0
 YFE  Var_01    CAW   CAX  CAN  CAG   118.89  30.0  2
 YFE  Var_02    CAO   CAP  CAV  CAM   -89.84  30.0  2
 YFE  Var_03    OAE   CAS  CAY  CAU   -87.50  30.0  2
 YFE  Var_04    CAT   CAO  CAP  CAV  -168.30  30.0  3
 YFE  Var_05    CAK   CAT  CAO  CAP    81.38  30.0  2
 YFE  Var_06    CAX   CAN  CAG  CAR   128.57  30.0  3
 YFE  Var_07    HAA1  CAA  OAQ  CAW   -61.08  30.0  3
 YFE  Var_08    CAN   CAG  CAR  CAB     0.33   0.0  2
 YFE  Var_09    HAC1  CAC  CAR  CAB    59.48  30.0  3
 YFE  Var_10    HAB1  CAB  CAR  CAC    57.89  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
 YFE  plan-1  CAN  0.020
 YFE  plan-1  CAX  0.020
 YFE  plan-1  CAW  0.020
 YFE  plan-1  CAM  0.020
 YFE  plan-1  OAQ  0.020
 YFE  plan-1  CAU  0.020
 YFE  plan-1  OAF  0.020
 YFE  plan-1  CAY  0.020
 YFE  plan-1  CAS  0.020
 YFE  plan-1  CAV  0.020
 YFE  plan-1  CAP  0.020
 YFE  plan-1  HAM  0.020
 YFE  plan-2  CAO  0.020
 YFE  plan-2  CAT  0.020
 YFE  plan-2  CAK  0.020
 YFE  plan-2  CAI  0.020
 YFE  plan-2  CAH  0.020
 YFE  plan-2  CAJ  0.020
 YFE  plan-2  CAL  0.020
 YFE  plan-2  HAK  0.020
 YFE  plan-2  HAL  0.020
 YFE  plan-2  HAI  0.020
 YFE  plan-2  HAH  0.020
 YFE  plan-2  HAJ  0.020
 YFE  plan-3  CAY  0.020
 YFE  plan-3  CAS  0.020
 YFE  plan-3  OAE  0.020
 YFE  plan-3  OAD  0.020
 YFE  plan-4  CAB  0.020
 YFE  plan-4  CAR  0.020
 YFE  plan-4  CAC  0.020
 YFE  plan-4  CAG  0.020
 YFE  plan-4  CAN  0.020
 YFE  plan-4  HAG  0.020

