# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 22:16:52 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 2-(3,5-dimethylphenyl)-1,3-benzoxazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)cc(c1)c2oc3ccccc3n2
#
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
 MR6  MR6  2-(3,5-dimethylphenyl)-1,3-benzoxazole  ligand  30  17  .  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_MR6
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
 MR6  CAA   C  CH3   0  -0.723   4.0148   2.5037   0.0232
 MR6  CAL   C  CR6   0   0.136   3.2219   1.2296   0.0359
 MR6  CAH   C  CR16  0  -0.355   1.8339   1.2585   0.0399
 MR6  CAG   C  CR16  0  -0.341   3.8611  -0.0080   0.0153
 MR6  CAM   C  CR6   0   0.134   3.1497  -1.2051  -0.0044
 MR6  CAB   C  CH3   0  -0.722   3.8687  -2.5225   0.0045
 MR6  CAI   C  CR16  0  -0.365   1.7611  -1.1548  -0.0067
 MR6  CAN   C  CR6   0  -0.003   1.1010   0.0732   0.0171
 MR6  CAO   C  CR5   0   0.526  -0.3525   0.1489   0.0171
 MR6  OAK   O  O     0  -0.458  -1.0484  -1.0112  -0.0111
 MR6  CAQ   C  CR56  0   0.350  -2.3520  -0.6398  -0.0058
 MR6  CAF   C  CR16  0  -0.341  -3.4798  -1.4343  -0.0259
 MR6  CAD   C  CR16  0  -0.269  -4.6904  -0.7529  -0.0130
 MR6  CAC   C  CR16  0  -0.263  -4.7479   0.6459   0.0185
 MR6  CAE   C  CR16  0  -0.332  -3.5987   1.4213   0.0383
 MR6  CAP   C  CR56  0   0.166  -2.3807   0.7506   0.0257
 MR6  NAJ   N  N     0  -0.457  -1.0801   1.2126   0.0395
 MR6  HAA1  H  HCH3  0   0.252   4.1622   2.8583  -0.9989
 MR6  HAA2  H  HCH3  0   0.247   3.5070   3.2968   0.5709
 MR6  HAA3  H  HCH3  0   0.246   5.0015   2.3652   0.4640
 MR6  HAH   H  HCR6  0   0.252   1.3117   2.2072   0.0591
 MR6  HAG   H  HCR6  0   0.248   4.9453  -0.0405   0.0141
 MR6  HAB1  H  HCH3  0   0.252   4.1291  -2.8166   1.0231
 MR6  HAB2  H  HCH3  0   0.246   3.2534  -3.3169  -0.4161
 MR6  HAB3  H  HCH3  0   0.246   4.7964  -2.4745  -0.5653
 MR6  HAI   H  HCR6  0   0.253   1.1993  -2.0801  -0.0261
 MR6  HAF   H  HCR6  0   0.278  -3.4310  -2.5142  -0.0504
 MR6  HAD   H  HCR6  0   0.266  -5.6118  -1.3194  -0.0284
 MR6  HAC   H  HCR6  0   0.263  -5.7153   1.1305   0.0274
 MR6  HAE   H  HCR6  0   0.266  -3.6466   2.5016   0.0616

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
 MR6  CAA  CAL   single    1.501  0.020  1.501
 MR6  CAA  HAA1  single    0.970  0.020  1.090
 MR6  CAA  HAA2  single    0.970  0.020  1.090
 MR6  CAA  HAA3  single    0.970  0.020  1.090
 MR6  CAL  CAG   aromatic  1.393  0.020  1.393
 MR6  CAL  CAH   aromatic  1.388  0.020  1.388
 MR6  CAH  CAN   aromatic  1.394  0.020  1.394
 MR6  CAH  HAH   single    0.930  0.020  1.080
 MR6  CAG  CAM   aromatic  1.393  0.020  1.393
 MR6  CAG  HAG   single    0.930  0.020  1.080
 MR6  CAM  CAB   single    1.501  0.020  1.501
 MR6  CAM  CAI   aromatic  1.390  0.020  1.390
 MR6  CAB  HAB1  single    0.970  0.020  1.090
 MR6  CAB  HAB2  single    0.970  0.020  1.090
 MR6  CAB  HAB3  single    0.970  0.020  1.090
 MR6  CAI  CAN   aromatic  1.394  0.020  1.394
 MR6  CAI  HAI   single    0.930  0.020  1.080
 MR6  CAN  CAO   single    1.456  0.020  1.456
 MR6  CAO  OAK   aromatic  1.353  0.020  1.353
 MR6  CAO  NAJ   aromatic  1.289  0.020  1.289
 MR6  OAK  CAQ   aromatic  1.355  0.020  1.355
 MR6  CAQ  CAP   aromatic  1.391  0.020  1.391
 MR6  CAQ  CAF   aromatic  1.380  0.020  1.380
 MR6  CAF  CAD   aromatic  1.389  0.020  1.389
 MR6  CAF  HAF   single    0.930  0.020  1.080
 MR6  CAD  CAC   aromatic  1.400  0.020  1.400
 MR6  CAD  HAD   single    0.930  0.020  1.080
 MR6  CAC  CAE   aromatic  1.386  0.020  1.386
 MR6  CAC  HAC   single    0.930  0.020  1.080
 MR6  CAE  CAP   aromatic  1.391  0.020  1.391
 MR6  CAE  HAE   single    0.930  0.020  1.080
 MR6  CAP  NAJ   aromatic  1.380  0.020  1.380

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
 MR6  HAA3  CAA  HAA2  108.13  3.000
 MR6  HAA3  CAA  HAA1  107.32  3.000
 MR6  HAA2  CAA  HAA1  107.29  3.000
 MR6  HAA3  CAA  CAL   111.54  3.000
 MR6  HAA2  CAA  CAL   111.57  3.000
 MR6  HAA1  CAA  CAL   110.79  3.000
 MR6  CAG   CAL  CAH   118.51  3.000
 MR6  CAH   CAL  CAA   120.70  3.000
 MR6  CAG   CAL  CAA   120.78  3.000
 MR6  HAH   CAH  CAN   119.45  3.000
 MR6  HAH   CAH  CAL   120.02  3.000
 MR6  CAN   CAH  CAL   120.53  3.000
 MR6  HAG   CAG  CAM   119.00  3.000
 MR6  HAG   CAG  CAL   119.03  3.000
 MR6  CAM   CAG  CAL   121.97  3.000
 MR6  CAI   CAM  CAB   120.70  3.000
 MR6  CAI   CAM  CAG   118.64  3.000
 MR6  CAB   CAM  CAG   120.65  3.000
 MR6  HAB3  CAB  HAB2  108.12  3.000
 MR6  HAB3  CAB  HAB1  107.26  3.000
 MR6  HAB2  CAB  HAB1  107.37  3.000
 MR6  HAB3  CAB  CAM   111.47  3.000
 MR6  HAB2  CAB  CAM   111.55  3.000
 MR6  HAB1  CAB  CAM   110.87  3.000
 MR6  HAI   CAI  CAN   120.49  3.000
 MR6  HAI   CAI  CAM   119.19  3.000
 MR6  CAN   CAI  CAM   120.33  3.000
 MR6  CAO   CAN  CAI   121.24  3.000
 MR6  CAO   CAN  CAH   118.74  3.000
 MR6  CAI   CAN  CAH   120.02  3.000
 MR6  NAJ   CAO  OAK   114.68  3.000
 MR6  NAJ   CAO  CAN   127.35  3.000
 MR6  OAK   CAO  CAN   117.97  3.000
 MR6  CAQ   OAK  CAO   105.05  3.000
 MR6  CAP   CAQ  CAF   123.99  3.000
 MR6  CAF   CAQ  OAK   128.93  3.000
 MR6  CAP   CAQ  OAK   107.08  3.000
 MR6  HAF   CAF  CAD   121.97  3.000
 MR6  HAF   CAF  CAQ   122.58  3.000
 MR6  CAD   CAF  CAQ   115.45  3.000
 MR6  HAD   CAD  CAC   119.24  3.000
 MR6  HAD   CAD  CAF   119.03  3.000
 MR6  CAC   CAD  CAF   121.73  3.000
 MR6  HAC   CAC  CAE   119.37  3.000
 MR6  HAC   CAC  CAD   118.97  3.000
 MR6  CAE   CAC  CAD   121.66  3.000
 MR6  HAE   CAE  CAP   121.38  3.000
 MR6  HAE   CAE  CAC   121.48  3.000
 MR6  CAP   CAE  CAC   117.14  3.000
 MR6  NAJ   CAP  CAE   131.59  3.000
 MR6  NAJ   CAP  CAQ   108.38  3.000
 MR6  CAE   CAP  CAQ   120.03  3.000
 MR6  CAP   NAJ  CAO   104.81  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
 MR6  CONST_01  CAI   CAM  CAG  CAL    0.00   0.0  0
 MR6  CONST_02  CAI   CAN  CAH  CAL    0.00   0.0  0
 MR6  CONST_03  CAO   CAN  CAH  CAL  180.00   0.0  0
 MR6  CONST_04  CAM   CAG  CAL  CAH    0.00   0.0  0
 MR6  CONST_05  CAM   CAI  CAN  CAH    0.00   0.0  0
 MR6  CONST_06  OAK   CAO  CAN  CAH  180.00   0.0  0
 MR6  CONST_07  NAJ   CAO  CAN  CAH    0.00   0.0  0
 MR6  CONST_08  CAN   CAH  CAL  CAG    0.00   0.0  0
 MR6  CONST_09  CAN   CAI  CAM  CAG    0.00   0.0  0
 MR6  CONST_10  CAO   CAN  CAI  CAM  180.00   0.0  0
 MR6  CONST_11  OAK   CAO  CAN  CAI    0.00   0.0  0
 MR6  CONST_12  NAJ   CAO  CAN  CAI  180.00   0.0  0
 MR6  CONST_13  CAQ   OAK  CAO  CAN  180.00   0.0  0
 MR6  CONST_14  CAP   NAJ  CAO  CAN  180.00   0.0  0
 MR6  CONST_15  CAP   CAQ  OAK  CAO    0.00   0.0  0
 MR6  CONST_16  CAF   CAQ  OAK  CAO  180.00   0.0  0
 MR6  CONST_17  CAQ   CAP  NAJ  CAO    0.00   0.0  0
 MR6  CONST_18  CAE   CAP  NAJ  CAO  180.00   0.0  0
 MR6  CONST_19  CAP   NAJ  CAO  OAK    0.00   0.0  0
 MR6  CONST_20  CAE   CAP  CAQ  OAK  180.00   0.0  0
 MR6  CONST_21  NAJ   CAP  CAQ  OAK    0.00   0.0  0
 MR6  CONST_22  CAD   CAF  CAQ  OAK  180.00   0.0  0
 MR6  CONST_23  NAJ   CAO  OAK  CAQ    0.00   0.0  0
 MR6  CONST_24  CAC   CAE  CAP  CAQ    0.00   0.0  0
 MR6  CONST_25  CAC   CAD  CAF  CAQ    0.00   0.0  0
 MR6  CONST_26  CAE   CAP  CAQ  CAF    0.00   0.0  0
 MR6  CONST_27  NAJ   CAP  CAQ  CAF  180.00   0.0  0
 MR6  CONST_28  CAE   CAC  CAD  CAF    0.00   0.0  0
 MR6  CONST_29  CAP   CAQ  CAF  CAD    0.00   0.0  0
 MR6  CONST_30  CAP   CAE  CAC  CAD    0.00   0.0  0
 MR6  CONST_31  NAJ   CAP  CAE  CAC  180.00   0.0  0
 MR6  CONST_32  CAM   CAG  CAL  CAA  180.00   0.0  0
 MR6  CONST_33  CAN   CAH  CAL  CAA  180.00   0.0  0
 MR6  CONST_34  CAB   CAM  CAG  CAL  180.00   0.0  0
 MR6  CONST_35  CAN   CAI  CAM  CAB  180.00   0.0  0
 MR6  CONST_36  HAG   CAG  CAL  CAH  180.00   0.0  0
 MR6  CONST_37  HAI   CAI  CAN  CAH  180.00   0.0  0
 MR6  CONST_38  HAH   CAH  CAL  CAG  180.00   0.0  0
 MR6  CONST_39  HAF   CAF  CAQ  OAK    0.00   0.0  0
 MR6  CONST_40  HAE   CAE  CAP  CAQ  180.00   0.0  0
 MR6  CONST_41  HAD   CAD  CAF  CAQ  180.00   0.0  0
 MR6  CONST_42  HAC   CAC  CAD  CAF  180.00   0.0  0
 MR6  Var_01    HAA1  CAA  CAL  CAH  -86.41  30.0  2
 MR6  Var_02    HAB1  CAB  CAM  CAG   83.93  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
 MR6  plan-1  CAA  0.020
 MR6  plan-1  CAL  0.020
 MR6  plan-1  CAH  0.020
 MR6  plan-1  CAG  0.020
 MR6  plan-1  CAM  0.020
 MR6  plan-1  CAB  0.020
 MR6  plan-1  CAI  0.020
 MR6  plan-1  CAN  0.020
 MR6  plan-1  CAO  0.020
 MR6  plan-1  HAH  0.020
 MR6  plan-1  HAG  0.020
 MR6  plan-1  HAI  0.020
 MR6  plan-2  CAN  0.020
 MR6  plan-2  CAO  0.020
 MR6  plan-2  OAK  0.020
 MR6  plan-2  CAQ  0.020
 MR6  plan-2  CAF  0.020
 MR6  plan-2  CAD  0.020
 MR6  plan-2  CAC  0.020
 MR6  plan-2  CAE  0.020
 MR6  plan-2  CAP  0.020
 MR6  plan-2  NAJ  0.020
 MR6  plan-2  HAF  0.020
 MR6  plan-2  HAD  0.020
 MR6  plan-2  HAC  0.020
 MR6  plan-2  HAE  0.020

