# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 18:44:25 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 3-[(2Z)-3-methylpent-2-en-1-yl]benzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(\C)=C/Cc1cccc(O)c1O
#
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
 6PP  6PP  3-[(2Z)-3-methylpent-2-en-1-yl]benzene-1,2-diol  ligand  30  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6PP
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
 6PP  CAA   C  CH3   0  -0.661   3.3103   1.8431  -0.4424
 6PP  CAB   C  CH3   0  -0.713   3.6799  -1.2507  -1.1750
 6PP  OAD   O  OH1   0  -0.632  -1.4365  -2.0426   0.1037
 6PP  CAE   C  C1    0  -0.257   1.6645  -1.1443   0.2401
 6PP  CAF   C  CR16  0  -0.262  -1.6385   2.0828  -0.0234
 6PP  CAG   C  CR16  0  -0.390  -2.6604   1.3311  -0.5909
 6PP  CAH   C  CR16  0  -0.326  -0.5662   1.4470   0.5797
 6PP  CAI   C  CH2   0  -0.498   3.4180   0.6407   0.4963
 6PP  CAJ   C  CH2   0  -0.585   0.6966  -0.6281   1.2684
 6PP  CAK   C  C     0   0.109   2.8409  -0.6132  -0.1037
 6PP  CAL   C  CR6   0   0.264  -2.5992  -0.0525  -0.5506
 6PP  CAM   C  CR6   0   0.250  -1.5124  -0.6927   0.0584
 6PP  CAN   C  CR6   0   0.055  -0.4880   0.0557   0.6298
 6PP  HAA   H  HCH3  0   0.231   3.7596   2.7282   0.0090
 6PP  HAAA  H  HCH3  0   0.223   3.8199   1.6641  -1.3899
 6PP  HAAB  H  HCH3  0   0.224   2.2674   2.0733  -0.6635
 6PP  HAB   H  HCH3  0   0.233   3.8251  -0.5780  -2.0239
 6PP  HABA  H  HCH3  0   0.231   4.6766  -1.4921  -0.7970
 6PP  HABB  H  HCH3  0   0.237   3.2309  -2.1688  -1.5525
 6PP  HOAC  H  HOH1  0   0.481  -4.2488  -0.3558  -1.4882
 6PP  HOAD  H  HOH1  0   0.472  -2.2186  -2.4368  -0.2998
 6PP  HAE   H  H     0   0.226   1.3437  -2.0404  -0.2840
 6PP  HAF   H  HCR6  0   0.252  -1.6881   3.1631  -0.0521
 6PP  HAG   H  HCR6  0   0.270  -3.5056   1.8195  -1.0624
 6PP  HAH   H  HCR6  0   0.241   0.2288   2.0321   1.0264
 6PP  HAI   H  HCH2  0   0.229   4.4730   0.4672   0.7304
 6PP  HAIA  H  HCH2  0   0.233   2.9342   0.8851   1.4427
 6PP  HAJ   H  HCH2  0   0.255   0.3552  -1.4620   1.8872
 6PP  HAJA  H  HCH2  0   0.257   1.1817   0.0759   1.9451
 6PP  OAC   O  OH1   0  -0.649  -3.5473  -0.8677  -1.0714

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
 6PP  CAA  CAI   single    1.529  0.020  1.529
 6PP  CAB  CAK   single    1.503  0.020  1.503
 6PP  OAC  CAL   single    1.355  0.020  1.355
 6PP  OAD  CAM   single    1.353  0.020  1.353
 6PP  CAE  CAJ   single    1.504  0.020  1.504
 6PP  CAE  CAK   double    1.336  0.020  1.336
 6PP  CAF  CAG   aromatic  1.390  0.020  1.390
 6PP  CAF  CAH   aromatic  1.385  0.020  1.385
 6PP  CAG  CAL   aromatic  1.386  0.020  1.386
 6PP  CAH  CAN   aromatic  1.394  0.020  1.394
 6PP  CAI  CAK   single    1.505  0.020  1.505
 6PP  CAJ  CAN   single    1.509  0.020  1.509
 6PP  CAL  CAM   aromatic  1.401  0.020  1.401
 6PP  CAM  CAN   aromatic  1.391  0.020  1.391
 6PP  CAA  HAA   single    0.970  0.020  1.090
 6PP  CAA  HAAA  single    0.970  0.020  1.090
 6PP  CAA  HAAB  single    0.970  0.020  1.090
 6PP  CAB  HAB   single    0.970  0.020  1.090
 6PP  CAB  HABA  single    0.970  0.020  1.090
 6PP  CAB  HABB  single    0.970  0.020  1.090
 6PP  OAC  HOAC  single    0.850  0.020  0.980
 6PP  OAD  HOAD  single    0.850  0.020  0.980
 6PP  CAE  HAE   single    0.930  0.020  1.080
 6PP  CAF  HAF   single    0.930  0.020  1.080
 6PP  CAG  HAG   single    0.930  0.020  1.080
 6PP  CAH  HAH   single    0.930  0.020  1.080
 6PP  CAI  HAI   single    0.970  0.020  1.090
 6PP  CAI  HAIA  single    0.970  0.020  1.090
 6PP  CAJ  HAJ   single    0.970  0.020  1.090
 6PP  CAJ  HAJA  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
 6PP  HAAB  CAA  HAAA  107.77  3.000
 6PP  HAAB  CAA  HAA   107.86  3.000
 6PP  HAAA  CAA  HAA   107.48  3.000
 6PP  HAAB  CAA  CAI   110.96  3.000
 6PP  HAAA  CAA  CAI   111.80  3.000
 6PP  HAA   CAA  CAI   110.80  3.000
 6PP  HABB  CAB  HABA  108.03  3.000
 6PP  HABB  CAB  HAB   107.72  3.000
 6PP  HABA  CAB  HAB   106.46  3.000
 6PP  HABB  CAB  CAK   111.99  3.000
 6PP  HABA  CAB  CAK   110.87  3.000
 6PP  HAB   CAB  CAK   111.52  3.000
 6PP  HOAD  OAD  CAM   110.39  3.000
 6PP  HAE   CAE  CAK   117.64  3.000
 6PP  HAE   CAE  CAJ   115.02  3.000
 6PP  CAK   CAE  CAJ   127.33  3.000
 6PP  HAF   CAF  CAH   120.36  3.000
 6PP  HAF   CAF  CAG   119.71  3.000
 6PP  CAH   CAF  CAG   119.93  3.000
 6PP  HAG   CAG  CAL   119.80  3.000
 6PP  HAG   CAG  CAF   120.48  3.000
 6PP  CAL   CAG  CAF   119.72  3.000
 6PP  HAH   CAH  CAN   118.87  3.000
 6PP  HAH   CAH  CAF   119.99  3.000
 6PP  CAN   CAH  CAF   121.14  3.000
 6PP  HAIA  CAI  HAI   106.11  3.000
 6PP  HAIA  CAI  CAK   111.26  3.000
 6PP  HAI   CAI  CAK   108.83  3.000
 6PP  HAIA  CAI  CAA   108.98  3.000
 6PP  HAI   CAI  CAA   108.89  3.000
 6PP  CAK   CAI  CAA   112.54  3.000
 6PP  HAJA  CAJ  HAJ   106.26  3.000
 6PP  HAJA  CAJ  CAN   108.62  3.000
 6PP  HAJ   CAJ  CAN   109.88  3.000
 6PP  HAJA  CAJ  CAE   111.08  3.000
 6PP  HAJ   CAJ  CAE   109.05  3.000
 6PP  CAN   CAJ  CAE   111.80  3.000
 6PP  CAI   CAK  CAE   124.50  3.000
 6PP  CAI   CAK  CAB   115.06  3.000
 6PP  CAE   CAK  CAB   120.43  3.000
 6PP  CAM   CAL  CAG   120.22  3.000
 6PP  CAM   CAL  OAC   115.80  3.000
 6PP  CAG   CAL  OAC   123.98  3.000
 6PP  CAN   CAM  CAL   120.26  3.000
 6PP  CAN   CAM  OAD   118.79  3.000
 6PP  CAL   CAM  OAD   120.94  3.000
 6PP  CAM   CAN  CAJ   120.52  3.000
 6PP  CAM   CAN  CAH   118.73  3.000
 6PP  CAJ   CAN  CAH   120.74  3.000
 6PP  HOAC  OAC  CAL   110.87  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
 6PP  CONST_01  CAM  CAL  CAG  CAF     0.00   0.0  0
 6PP  CONST_02  CAM  CAN  CAH  CAF     0.00   0.0  0
 6PP  CONST_03  CAN  CAH  CAF  CAG     0.00   0.0  0
 6PP  CONST_04  CAN  CAM  CAL  CAG     0.00   0.0  0
 6PP  CONST_05  CAL  CAG  CAF  CAH     0.00   0.0  0
 6PP  CONST_06  CAL  CAM  CAN  CAH     0.00   0.0  0
 6PP  CONST_07  CAF  CAG  CAL  OAC   180.00   0.0  0
 6PP  CONST_08  CAN  CAM  CAL  OAC   180.00   0.0  0
 6PP  CONST_09  CAG  CAL  CAM  OAD   180.00   0.0  0
 6PP  CONST_10  CAH  CAN  CAM  OAD   180.00   0.0  0
 6PP  CONST_11  CAJ  CAN  CAH  CAF   180.00   0.0  0
 6PP  CONST_12  CAL  CAM  CAN  CAJ   180.00   0.0  0
 6PP  CONST_13  HAH  CAH  CAF  CAG   180.00   0.0  0
 6PP  CONST_14  HAG  CAG  CAF  CAH   180.00   0.0  0
 6PP  CONST_15  HAF  CAF  CAG  CAL   180.00   0.0  0
 6PP  Var_01    CAH  CAN  CAJ  CAE  -101.88  30.0  2
 6PP  Var_02    CAN  CAJ  CAE  CAK   103.86  30.0  3
 6PP  Var_03    CAJ  CAE  CAK  CAB  -179.03   0.0  2
 6PP  Var_04    CAB  CAK  CAI  CAA    74.25  30.0  3
 6PP  Var_05    HAB  CAB  CAK  CAE   117.95  30.0  3
 6PP  Var_06    HAA  CAA  CAI  CAK  -178.51  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
 6PP  plan-1  OAD  0.020
 6PP  plan-1  CAF  0.020
 6PP  plan-1  CAG  0.020
 6PP  plan-1  CAH  0.020
 6PP  plan-1  CAJ  0.020
 6PP  plan-1  CAL  0.020
 6PP  plan-1  CAM  0.020
 6PP  plan-1  CAN  0.020
 6PP  plan-1  HAF  0.020
 6PP  plan-1  HAG  0.020
 6PP  plan-1  HAH  0.020
 6PP  plan-1  OAC  0.020
 6PP  plan-2  CAB  0.020
 6PP  plan-2  CAE  0.020
 6PP  plan-2  CAI  0.020
 6PP  plan-2  CAJ  0.020
 6PP  plan-2  CAK  0.020
 6PP  plan-2  HAE  0.020

