# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 23:12:05 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 4-(1,3-benzoxazol-2-yl)-2,6-dimethylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(cc(C)c1O)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
 MR4  MR4  4-(1,3-benzoxazol-2-yl)-2,6-dimethylphenol  ligand  31  18  .  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_MR4
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
 MR4  CAA   C  CH3   0  -0.711  -3.5050   2.5718  -0.0179
 MR4  CAL   C  CR6   0   0.026  -2.7979   1.2494  -0.0242
 MR4  CAH   C  CR16  0  -0.346  -1.4154   1.1745  -0.0082
 MR4  CAO   C  CR6   0   0.292  -3.5301   0.0561  -0.0480
 MR4  OAC   O  OH1   0  -0.608  -4.8687   0.1752  -0.0616
 MR4  CAM   C  CR6   0   0.021  -2.8950  -1.1935  -0.0568
 MR4  CAB   C  CH3   0  -0.776  -3.7001  -2.4605  -0.0865
 MR4  CAI   C  CR16  0  -0.348  -1.5116  -1.2269  -0.0400
 MR4  CAN   C  CR6   0  -0.040  -0.7568  -0.0555  -0.0154
 MR4  CAP   C  CR5   0   0.527   0.6901  -0.1488   0.0017
 MR4  OAK   O  O     0  -0.461   1.4000   1.0043   0.0286
 MR4  CAR   C  CR56  0   0.348   2.7001   0.6182   0.0395
 MR4  CAG   C  CR16  0  -0.343   3.8360   1.3999   0.0657
 MR4  CAE   C  CR16  0  -0.271   5.0403   0.7060   0.0705
 MR4  CAD   C  CR16  0  -0.263   5.0821  -0.6928   0.0498
 MR4  CAF   C  CR16  0  -0.336   3.9240  -1.4559   0.0236
 MR4  CAQ   C  CR56  0   0.166   2.7130  -0.7729   0.0184
 MR4  NAJ   N  N     0  -0.465   1.4079  -1.2212  -0.0057
 MR4  HAA1  H  HCH3  0   0.246  -4.1311   2.6982  -0.9027
 MR4  HAA2  H  HCH3  0   0.246  -4.1561   2.6774   0.8513
 MR4  HAA3  H  HCH3  0   0.245  -2.7882   3.3912   0.0018
 MR4  HAH   H  HCR6  0   0.255  -0.8505   2.0981   0.0102
 MR4  HOAC  H  HOH1  0   0.486  -5.2998  -0.6864  -0.0826
 MR4  HAB1  H  HCH3  0   0.256  -4.3247  -2.5296  -0.9807
 MR4  HAB2  H  HCH3  0   0.271  -3.0473  -3.3311  -0.0862
 MR4  HAB3  H  HCH3  0   0.256  -4.3563  -2.5525   0.7826
 MR4  HAI   H  HCR6  0   0.257  -1.0076  -2.1851  -0.0465
 MR4  HAG   H  HCR6  0   0.276   3.7985   2.4805   0.0813
 MR4  HAE   H  HCR6  0   0.265   5.9675   1.2629   0.0916
 MR4  HAD   H  HCR6  0   0.261   6.0438  -1.1891   0.0544
 MR4  HAF   H  HCR6  0   0.264   3.9605  -2.5369   0.0083

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
 MR4  CAA  CAL   single    1.500  0.020  1.500
 MR4  CAA  HAA1  single    0.970  0.020  1.090
 MR4  CAA  HAA2  single    0.970  0.020  1.090
 MR4  CAA  HAA3  single    0.970  0.020  1.090
 MR4  CAL  CAH   aromatic  1.385  0.020  1.385
 MR4  CAL  CAO   aromatic  1.400  0.020  1.400
 MR4  CAH  CAN   aromatic  1.395  0.020  1.395
 MR4  CAH  HAH   single    0.930  0.020  1.080
 MR4  CAO  CAM   aromatic  1.402  0.020  1.402
 MR4  CAO  OAC   single    1.344  0.020  1.344
 MR4  OAC  HOAC  single    0.850  0.020  0.980
 MR4  CAM  CAI   aromatic  1.384  0.020  1.384
 MR4  CAM  CAB   single    1.501  0.020  1.501
 MR4  CAB  HAB1  single    0.970  0.020  1.090
 MR4  CAB  HAB2  single    0.970  0.020  1.090
 MR4  CAB  HAB3  single    0.970  0.020  1.090
 MR4  CAI  CAN   aromatic  1.394  0.020  1.394
 MR4  CAI  HAI   single    0.930  0.020  1.080
 MR4  CAN  CAP   single    1.450  0.020  1.450
 MR4  CAP  NAJ   aromatic  1.291  0.020  1.291
 MR4  CAP  OAK   aromatic  1.354  0.020  1.354
 MR4  OAK  CAR   aromatic  1.356  0.020  1.356
 MR4  CAR  CAG   aromatic  1.379  0.020  1.379
 MR4  CAR  CAQ   aromatic  1.391  0.020  1.391
 MR4  CAG  CAE   aromatic  1.390  0.020  1.390
 MR4  CAG  HAG   single    0.930  0.020  1.080
 MR4  CAE  CAD   aromatic  1.400  0.020  1.400
 MR4  CAE  HAE   single    0.930  0.020  1.080
 MR4  CAD  CAF   aromatic  1.387  0.020  1.387
 MR4  CAD  HAD   single    0.930  0.020  1.080
 MR4  CAF  CAQ   aromatic  1.390  0.020  1.390
 MR4  CAF  HAF   single    0.930  0.020  1.080
 MR4  CAQ  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
 MR4  HAA3  CAA  HAA2  107.79  3.000
 MR4  HAA3  CAA  HAA1  107.77  3.000
 MR4  HAA2  CAA  HAA1  107.00  3.000
 MR4  HAA3  CAA  CAL   110.69  3.000
 MR4  HAA2  CAA  CAL   111.72  3.000
 MR4  HAA1  CAA  CAL   111.67  3.000
 MR4  CAO   CAL  CAH   118.44  3.000
 MR4  CAO   CAL  CAA   120.34  3.000
 MR4  CAH   CAL  CAA   121.22  3.000
 MR4  HAH   CAH  CAN   120.38  3.000
 MR4  HAH   CAH  CAL   118.36  3.000
 MR4  CAN   CAH  CAL   121.26  3.000
 MR4  CAM   CAO  OAC   122.02  3.000
 MR4  OAC   CAO  CAL   116.45  3.000
 MR4  CAM   CAO  CAL   121.53  3.000
 MR4  HOAC  OAC  CAO   111.51  3.000
 MR4  CAI   CAM  CAB   121.06  3.000
 MR4  CAB   CAM  CAO   120.62  3.000
 MR4  CAI   CAM  CAO   118.32  3.000
 MR4  HAB3  CAB  HAB2  107.01  3.000
 MR4  HAB3  CAB  HAB1  107.59  3.000
 MR4  HAB2  CAB  HAB1  107.01  3.000
 MR4  HAB3  CAB  CAM   112.16  3.000
 MR4  HAB2  CAB  CAM   110.70  3.000
 MR4  HAB1  CAB  CAM   112.09  3.000
 MR4  HAI   CAI  CAN   119.46  3.000
 MR4  HAI   CAI  CAM   119.12  3.000
 MR4  CAN   CAI  CAM   121.42  3.000
 MR4  CAP   CAN  CAI   119.11  3.000
 MR4  CAP   CAN  CAH   121.85  3.000
 MR4  CAI   CAN  CAH   119.04  3.000
 MR4  NAJ   CAP  OAK   114.59  3.000
 MR4  OAK   CAP  CAN   117.94  3.000
 MR4  NAJ   CAP  CAN   127.48  3.000
 MR4  CAR   OAK  CAP   105.08  3.000
 MR4  CAQ   CAR  CAG   124.01  3.000
 MR4  CAQ   CAR  OAK   107.07  3.000
 MR4  CAG   CAR  OAK   128.92  3.000
 MR4  HAG   CAG  CAE   121.93  3.000
 MR4  HAG   CAG  CAR   122.56  3.000
 MR4  CAE   CAG  CAR   115.51  3.000
 MR4  HAE   CAE  CAD   119.29  3.000
 MR4  HAE   CAE  CAG   119.05  3.000
 MR4  CAD   CAE  CAG   121.65  3.000
 MR4  HAD   CAD  CAF   119.33  3.000
 MR4  HAD   CAD  CAE   119.00  3.000
 MR4  CAF   CAD  CAE   121.68  3.000
 MR4  HAF   CAF  CAQ   121.35  3.000
 MR4  HAF   CAF  CAD   121.45  3.000
 MR4  CAQ   CAF  CAD   117.20  3.000
 MR4  NAJ   CAQ  CAF   131.62  3.000
 MR4  NAJ   CAQ  CAR   108.44  3.000
 MR4  CAF   CAQ  CAR   119.95  3.000
 MR4  CAQ   NAJ  CAP   104.83  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
 MR4  CONST_01  CAI   CAN  CAH  CAL    0.00   0.0  0
 MR4  CONST_02  CAP   CAN  CAH  CAL  180.00   0.0  0
 MR4  CONST_03  CAI   CAM  CAO  CAL    0.00   0.0  0
 MR4  CONST_04  CAM   CAO  CAL  CAH    0.00   0.0  0
 MR4  CONST_05  CAM   CAI  CAN  CAH    0.00   0.0  0
 MR4  CONST_06  NAJ   CAP  CAN  CAH  180.00   0.0  0
 MR4  CONST_07  OAK   CAP  CAN  CAH    0.00   0.0  0
 MR4  CONST_08  CAN   CAH  CAL  CAO    0.00   0.0  0
 MR4  CONST_09  CAN   CAI  CAM  CAO    0.00   0.0  0
 MR4  CONST_10  CAP   CAN  CAI  CAM  180.00   0.0  0
 MR4  CONST_11  NAJ   CAP  CAN  CAI    0.00   0.0  0
 MR4  CONST_12  OAK   CAP  CAN  CAI  180.00   0.0  0
 MR4  CONST_13  CAQ   NAJ  CAP  CAN  180.00   0.0  0
 MR4  CONST_14  CAR   OAK  CAP  CAN  180.00   0.0  0
 MR4  CONST_15  CAR   CAQ  NAJ  CAP    0.00   0.0  0
 MR4  CONST_16  CAF   CAQ  NAJ  CAP  180.00   0.0  0
 MR4  CONST_17  CAG   CAR  OAK  CAP  180.00   0.0  0
 MR4  CONST_18  CAQ   CAR  OAK  CAP    0.00   0.0  0
 MR4  CONST_19  CAQ   NAJ  CAP  OAK    0.00   0.0  0
 MR4  CONST_20  CAE   CAG  CAR  OAK  180.00   0.0  0
 MR4  CONST_21  CAF   CAQ  CAR  OAK  180.00   0.0  0
 MR4  CONST_22  NAJ   CAQ  CAR  OAK    0.00   0.0  0
 MR4  CONST_23  NAJ   CAP  OAK  CAR    0.00   0.0  0
 MR4  CONST_24  CAD   CAE  CAG  CAR    0.00   0.0  0
 MR4  CONST_25  CAD   CAF  CAQ  CAR    0.00   0.0  0
 MR4  CONST_26  CAF   CAQ  CAR  CAG    0.00   0.0  0
 MR4  CONST_27  NAJ   CAQ  CAR  CAG  180.00   0.0  0
 MR4  CONST_28  CAF   CAD  CAE  CAG    0.00   0.0  0
 MR4  CONST_29  CAQ   CAR  CAG  CAE    0.00   0.0  0
 MR4  CONST_30  CAQ   CAF  CAD  CAE    0.00   0.0  0
 MR4  CONST_31  NAJ   CAQ  CAF  CAD  180.00   0.0  0
 MR4  CONST_32  CAN   CAH  CAL  CAA  180.00   0.0  0
 MR4  CONST_33  CAM   CAO  CAL  CAA  180.00   0.0  0
 MR4  CONST_34  CAB   CAM  CAO  CAL  180.00   0.0  0
 MR4  CONST_35  OAC   CAO  CAL  CAH  180.00   0.0  0
 MR4  CONST_36  CAI   CAM  CAO  OAC  180.00   0.0  0
 MR4  CONST_37  CAN   CAI  CAM  CAB  180.00   0.0  0
 MR4  CONST_38  HAI   CAI  CAN  CAH  180.00   0.0  0
 MR4  CONST_39  HAH   CAH  CAL  CAO  180.00   0.0  0
 MR4  CONST_40  HAG   CAG  CAR  OAK    0.00   0.0  0
 MR4  CONST_41  HAE   CAE  CAG  CAR  180.00   0.0  0
 MR4  CONST_42  HAF   CAF  CAQ  CAR  180.00   0.0  0
 MR4  CONST_43  HAD   CAD  CAE  CAG  180.00   0.0  0
 MR4  Var_01    HAA1  CAA  CAL  CAH  119.98  30.0  2
 MR4  Var_02    HAB1  CAB  CAM  CAO   60.81  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
 MR4  plan-1  CAA  0.020
 MR4  plan-1  CAL  0.020
 MR4  plan-1  CAH  0.020
 MR4  plan-1  CAO  0.020
 MR4  plan-1  OAC  0.020
 MR4  plan-1  CAM  0.020
 MR4  plan-1  CAB  0.020
 MR4  plan-1  CAI  0.020
 MR4  plan-1  CAN  0.020
 MR4  plan-1  CAP  0.020
 MR4  plan-1  HAH  0.020
 MR4  plan-1  HAI  0.020
 MR4  plan-2  CAN  0.020
 MR4  plan-2  CAP  0.020
 MR4  plan-2  OAK  0.020
 MR4  plan-2  CAR  0.020
 MR4  plan-2  CAG  0.020
 MR4  plan-2  CAE  0.020
 MR4  plan-2  CAD  0.020
 MR4  plan-2  CAF  0.020
 MR4  plan-2  CAQ  0.020
 MR4  plan-2  NAJ  0.020
 MR4  plan-2  HAG  0.020
 MR4  plan-2  HAE  0.020
 MR4  plan-2  HAD  0.020
 MR4  plan-2  HAF  0.020

