# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 09:58:06 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 5-methyl-2-phenoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(Oc2ccccc2)c(O)c1
#
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
 MJ5  MJ5  '5-methyl-2-phenoxyphenol '  ligand  27  15  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MJ5
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
 MJ5  CAA   C  CH3   0  -0.723   4.4410   1.3763  -0.4507
 MJ5  OAB   O  OH1   0  -0.616   0.7258  -1.8311  -0.1606
 MJ5  CAC   C  CR16  0  -0.275  -4.1133   0.0237  -0.8155
 MJ5  CAD   C  CR16  0  -0.248  -2.9393   0.5658  -1.3171
 MJ5  CAE   C  CR16  0  -0.246  -4.0984  -0.5818   0.4358
 MJ5  CAF   C  CR16  0  -0.343  -1.7571   0.5107  -0.5883
 MJ5  CAG   C  CR16  0  -0.334  -2.9281  -0.6468   1.1746
 MJ5  CAH   C  CR16  0  -0.331   2.3339   1.8324   0.8544
 MJ5  CAI   C  CR16  0  -0.294   1.0790   1.4474   1.3108
 MJ5  CAJ   C  CR16  0  -0.425   2.5400  -0.2526  -0.3082
 MJ5  OAK   O  O2    0  -0.506  -0.6550  -0.1865   1.4586
 MJ5  CAL   C  CR6   0   0.102   3.0767   0.9861   0.0390
 MJ5  CAM   C  CR6   0   0.324   1.2894  -0.6503   0.1466
 MJ5  CAN   C  CR6   0   0.374  -1.7558  -0.0993   0.6606
 MJ5  CAO   C  CR6   0   0.221   0.5599   0.2154   0.9660
 MJ5  HAA   H  HCH3  0   0.249   5.2204   0.8250   0.0784
 MJ5  HAAA  H  HCH3  0   0.246   4.5604   1.1606  -1.5126
 MJ5  HAAB  H  HCH3  0   0.246   4.6290   2.4384  -0.3005
 MJ5  HOAB  H  HOH1  0   0.478   1.3075  -2.3393  -0.7369
 MJ5  HAD   H  HCR6  0   0.260  -2.9345   1.0438  -2.2883
 MJ5  HAE   H  HCR6  0   0.259  -5.0057  -1.0086   0.8434
 MJ5  HAF   H  HCR6  0   0.274  -0.8563   0.9477  -0.9989
 MJ5  HAG   H  HCR6  0   0.265  -2.9175  -1.1195   2.1490
 MJ5  HAH   H  HCR6  0   0.250   2.7285   2.8005   1.1352
 MJ5  HAI   H  HCR6  0   0.269   0.4986   2.1072   1.9437
 MJ5  HAJ   H  HCR6  0   0.268   3.1074  -0.9214  -0.9480
 MJ5  HAC   H  HCR6  0   0.254  -5.0288   0.0752  -1.3893

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
 MJ5  CAA  CAL   single    1.501  0.020  1.501
 MJ5  OAB  CAM   single    1.344  0.020  1.344
 MJ5  CAC  CAD   aromatic  1.387  0.020  1.387
 MJ5  CAC  CAE   aromatic  1.390  0.020  1.390
 MJ5  CAD  CAF   aromatic  1.390  0.020  1.390
 MJ5  CAE  CAG   aromatic  1.386  0.020  1.386
 MJ5  CAF  CAN   aromatic  1.390  0.020  1.390
 MJ5  CAG  CAN   aromatic  1.392  0.020  1.392
 MJ5  CAH  CAI   aromatic  1.390  0.020  1.390
 MJ5  CAH  CAL   aromatic  1.390  0.020  1.390
 MJ5  CAI  CAO   aromatic  1.381  0.020  1.381
 MJ5  CAJ  CAL   aromatic  1.394  0.020  1.394
 MJ5  CAJ  CAM   aromatic  1.389  0.020  1.389
 MJ5  OAK  CAN   single    1.362  0.020  1.362
 MJ5  OAK  CAO   single    1.371  0.020  1.371
 MJ5  CAM  CAO   aromatic  1.397  0.020  1.397
 MJ5  CAA  HAA   single    0.970  0.020  1.090
 MJ5  CAA  HAAA  single    0.970  0.020  1.090
 MJ5  CAA  HAAB  single    0.970  0.020  1.090
 MJ5  OAB  HOAB  single    0.850  0.020  0.980
 MJ5  CAC  HAC   single    0.930  0.020  1.080
 MJ5  CAD  HAD   single    0.930  0.020  1.080
 MJ5  CAE  HAE   single    0.930  0.020  1.080
 MJ5  CAF  HAF   single    0.930  0.020  1.080
 MJ5  CAG  HAG   single    0.930  0.020  1.080
 MJ5  CAH  HAH   single    0.930  0.020  1.080
 MJ5  CAI  HAI   single    0.930  0.020  1.080
 MJ5  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
 MJ5  HAAB  CAA  HAAA  107.96  3.000
 MJ5  HAAB  CAA  HAA   107.61  3.000
 MJ5  HAAA  CAA  HAA   107.10  3.000
 MJ5  HAAB  CAA  CAL   111.44  3.000
 MJ5  HAAA  CAA  CAL   111.46  3.000
 MJ5  HAA   CAA  CAL   111.07  3.000
 MJ5  HOAB  OAB  CAM   110.30  3.000
 MJ5  HAC   CAC  CAE   120.48  3.000
 MJ5  HAC   CAC  CAD   120.39  3.000
 MJ5  CAE   CAC  CAD   119.13  3.000
 MJ5  HAD   CAD  CAF   118.96  3.000
 MJ5  HAD   CAD  CAC   120.06  3.000
 MJ5  CAF   CAD  CAC   120.98  3.000
 MJ5  HAE   CAE  CAG   119.26  3.000
 MJ5  HAE   CAE  CAC   120.12  3.000
 MJ5  CAG   CAE  CAC   120.62  3.000
 MJ5  HAF   CAF  CAN   121.16  3.000
 MJ5  HAF   CAF  CAD   119.54  3.000
 MJ5  CAN   CAF  CAD   119.30  3.000
 MJ5  HAG   CAG  CAN   119.71  3.000
 MJ5  HAG   CAG  CAE   120.56  3.000
 MJ5  CAN   CAG  CAE   119.73  3.000
 MJ5  HAH   CAH  CAL   120.12  3.000
 MJ5  HAH   CAH  CAI   119.46  3.000
 MJ5  CAL   CAH  CAI   120.43  3.000
 MJ5  HAI   CAI  CAO   119.22  3.000
 MJ5  HAI   CAI  CAH   120.46  3.000
 MJ5  CAO   CAI  CAH   120.31  3.000
 MJ5  HAJ   CAJ  CAM   119.16  3.000
 MJ5  HAJ   CAJ  CAL   119.53  3.000
 MJ5  CAM   CAJ  CAL   121.30  3.000
 MJ5  CAO   OAK  CAN   119.12  3.000
 MJ5  CAJ   CAL  CAH   118.77  3.000
 MJ5  CAJ   CAL  CAA   119.98  3.000
 MJ5  CAH   CAL  CAA   121.24  3.000
 MJ5  CAO   CAM  CAJ   118.99  3.000
 MJ5  CAO   CAM  OAB   117.35  3.000
 MJ5  CAJ   CAM  OAB   123.66  3.000
 MJ5  OAK   CAN  CAG   116.03  3.000
 MJ5  OAK   CAN  CAF   123.72  3.000
 MJ5  CAG   CAN  CAF   120.23  3.000
 MJ5  CAM   CAO  OAK   119.44  3.000
 MJ5  CAM   CAO  CAI   120.20  3.000
 MJ5  OAK   CAO  CAI   120.32  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
 MJ5  CONST_01  CAN  CAF  CAD  CAC    0.00   0.0  0
 MJ5  CONST_02  CAN  CAG  CAE  CAC    0.00   0.0  0
 MJ5  CONST_03  CAG  CAE  CAC  CAD    0.00   0.0  0
 MJ5  CONST_04  CAG  CAN  CAF  CAD    0.00   0.0  0
 MJ5  CONST_05  CAF  CAD  CAC  CAE    0.00   0.0  0
 MJ5  CONST_06  CAF  CAN  CAG  CAE    0.00   0.0  0
 MJ5  CONST_07  CAM  CAO  CAI  CAH    0.00   0.0  0
 MJ5  CONST_08  CAM  CAJ  CAL  CAH    0.00   0.0  0
 MJ5  CONST_09  CAJ  CAL  CAH  CAI    0.00   0.0  0
 MJ5  CONST_10  CAJ  CAM  CAO  CAI    0.00   0.0  0
 MJ5  CONST_11  CAO  CAI  CAH  CAL    0.00   0.0  0
 MJ5  CONST_12  CAO  CAM  CAJ  CAL    0.00   0.0  0
 MJ5  CONST_13  CAI  CAH  CAL  CAA  180.00   0.0  0
 MJ5  CONST_14  CAM  CAJ  CAL  CAA  180.00   0.0  0
 MJ5  CONST_15  CAL  CAJ  CAM  OAB  180.00   0.0  0
 MJ5  CONST_16  CAI  CAO  CAM  OAB  180.00   0.0  0
 MJ5  CONST_17  OAK  CAN  CAF  CAD  180.00   0.0  0
 MJ5  CONST_18  OAK  CAN  CAG  CAE  180.00   0.0  0
 MJ5  CONST_19  OAK  CAO  CAI  CAH  180.00   0.0  0
 MJ5  CONST_20  OAK  CAO  CAM  CAJ  180.00   0.0  0
 MJ5  CONST_21  HAF  CAF  CAD  CAC  180.00   0.0  0
 MJ5  CONST_22  HAG  CAG  CAE  CAC  180.00   0.0  0
 MJ5  CONST_23  HAE  CAE  CAC  CAD  180.00   0.0  0
 MJ5  CONST_24  HAD  CAD  CAC  CAE  180.00   0.0  0
 MJ5  CONST_25  HAC  CAC  CAD  CAF  180.00   0.0  0
 MJ5  CONST_26  HAJ  CAJ  CAL  CAH  180.00   0.0  0
 MJ5  CONST_27  HAH  CAH  CAL  CAJ  180.00   0.0  0
 MJ5  CONST_28  HAI  CAI  CAH  CAL  180.00   0.0  0
 MJ5  Var_01    HAA  CAA  CAL  CAH  105.88  30.0  2

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
 MJ5  plan-1  CAC  0.020
 MJ5  plan-1  CAD  0.020
 MJ5  plan-1  CAE  0.020
 MJ5  plan-1  CAF  0.020
 MJ5  plan-1  CAG  0.020
 MJ5  plan-1  OAK  0.020
 MJ5  plan-1  CAN  0.020
 MJ5  plan-1  HAD  0.020
 MJ5  plan-1  HAE  0.020
 MJ5  plan-1  HAF  0.020
 MJ5  plan-1  HAG  0.020
 MJ5  plan-1  HAC  0.020
 MJ5  plan-2  CAA  0.020
 MJ5  plan-2  OAB  0.020
 MJ5  plan-2  CAH  0.020
 MJ5  plan-2  CAI  0.020
 MJ5  plan-2  CAJ  0.020
 MJ5  plan-2  OAK  0.020
 MJ5  plan-2  CAL  0.020
 MJ5  plan-2  CAM  0.020
 MJ5  plan-2  CAO  0.020
 MJ5  plan-2  HAH  0.020
 MJ5  plan-2  HAI  0.020
 MJ5  plan-2  HAJ  0.020

