# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:09:20 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: 4-(1,3-benzoxazol-2-yl)-2,6-dibromophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Br)cc(cc1Br)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
 MR5  MR5  4-(1,3-benzoxazol-2-yl)-2,6-dibromophenol  ligand  25  18  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MR5
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
 MR5  CAH   C   CR16  0  -0.246  -0.1222  -1.3012   0.0398
 MR5  CAL   C   CR6   0  -0.204  -1.4988  -1.2633   0.0644
 MR5  BR1   BR  BR    0   0.005  -2.4750  -2.8682   0.0517
 MR5  CAO   C   CR6   0   0.467  -2.2031  -0.0519   0.0992
 MR5  OAA   O   OH1   0  -0.578  -3.5283  -0.1055   0.1215
 MR5  CAM   C   CR6   0  -0.223  -1.4463   1.1254   0.1075
 MR5  BR2   BR  BR    0   0.003  -2.3340   2.7876   0.1514
 MR5  CAI   C   CR16  0  -0.261  -0.0640   1.1037   0.0840
 MR5  CAN   C   CR6   0  -0.062   0.6078  -0.1136   0.0504
 MR5  CAP   C   CR5   0   0.543   2.0586  -0.1819   0.0269
 MR5  OAK   O   O     0  -0.458   2.7463   0.9802   0.0489
 MR5  CAR   C   CR56  0   0.351   4.0524   0.6128   0.0228
 MR5  CAG   C   CR16  0  -0.340   5.1768   1.4117   0.0282
 MR5  CAE   C   CR16  0  -0.268   6.3891   0.7345  -0.0049
 MR5  CAD   C   CR16  0  -0.262   6.4509  -0.6641  -0.0422
 MR5  CAF   C   CR16  0  -0.331   5.3048  -1.4440  -0.0475
 MR5  CAQ   C   CR56  0   0.168   4.0851  -0.7774  -0.0144
 MR5  NAJ   N   N     0  -0.457   2.7854  -1.2441  -0.0104
 MR5  HAH   H   HCR6  0   0.292   0.3996  -2.2482   0.0129
 MR5  HOAA  H   HOH1  0   0.488  -3.9352   0.7711   0.1472
 MR5  HAI   H   HCR6  0   0.294   0.4845   2.0357   0.0933
 MR5  HAG   H   HCR6  0   0.279   5.1242   2.4913   0.0564
 MR5  HAE   H   HCR6  0   0.268   7.3087   1.3041  -0.0017
 MR5  HAD   H   HCR6  0   0.264   7.4197  -1.1451  -0.0671
 MR5  HAF   H   HCR6  0   0.268   5.3560  -2.5241  -0.0760

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
 MR5  CAH  CAL   aromatic  1.377  0.020  1.377
 MR5  CAH  CAN   aromatic  1.394  0.020  1.394
 MR5  CAH  HAH   single    0.930  0.020  1.080
 MR5  CAL  BR1   single    1.879  0.020  1.879
 MR5  CAL  CAO   aromatic  1.402  0.020  1.402
 MR5  CAO  OAA   single    1.326  0.020  1.326
 MR5  CAO  CAM   aromatic  1.400  0.020  1.400
 MR5  OAA  HOAA  single    0.850  0.020  0.980
 MR5  CAM  BR2   single    1.885  0.020  1.885
 MR5  CAM  CAI   aromatic  1.383  0.020  1.383
 MR5  CAI  CAN   aromatic  1.391  0.020  1.391
 MR5  CAI  HAI   single    0.930  0.020  1.080
 MR5  CAN  CAP   single    1.453  0.020  1.453
 MR5  CAP  OAK   aromatic  1.350  0.020  1.350
 MR5  CAP  NAJ   aromatic  1.288  0.020  1.288
 MR5  OAK  CAR   aromatic  1.357  0.020  1.357
 MR5  CAR  CAQ   aromatic  1.391  0.020  1.391
 MR5  CAR  CAG   aromatic  1.379  0.020  1.379
 MR5  CAG  CAE   aromatic  1.389  0.020  1.389
 MR5  CAG  HAG   single    0.930  0.020  1.080
 MR5  CAE  CAD   aromatic  1.400  0.020  1.400
 MR5  CAE  HAE   single    0.930  0.020  1.080
 MR5  CAD  CAF   aromatic  1.386  0.020  1.386
 MR5  CAD  HAD   single    0.930  0.020  1.080
 MR5  CAF  CAQ   aromatic  1.390  0.020  1.390
 MR5  CAF  HAF   single    0.930  0.020  1.080
 MR5  CAQ  NAJ   aromatic  1.381  0.020  1.381

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
 MR5  HAH   CAH  CAN  119.57  3.000
 MR5  HAH   CAH  CAL  120.45  3.000
 MR5  CAN   CAH  CAL  119.99  3.000
 MR5  CAO   CAL  BR1  118.52  3.000
 MR5  CAO   CAL  CAH  121.76  3.000
 MR5  BR1   CAL  CAH  119.72  3.000
 MR5  CAM   CAO  OAA  125.04  3.000
 MR5  CAM   CAO  CAL  117.10  3.000
 MR5  OAA   CAO  CAL  117.87  3.000
 MR5  HOAA  OAA  CAO  112.61  3.000
 MR5  CAI   CAM  BR2  119.01  3.000
 MR5  CAI   CAM  CAO  121.82  3.000
 MR5  BR2   CAM  CAO  119.16  3.000
 MR5  HAI   CAI  CAN  120.63  3.000
 MR5  HAI   CAI  CAM  119.56  3.000
 MR5  CAN   CAI  CAM  119.80  3.000
 MR5  CAP   CAN  CAI  121.60  3.000
 MR5  CAP   CAN  CAH  118.87  3.000
 MR5  CAI   CAN  CAH  119.53  3.000
 MR5  NAJ   CAP  OAK  115.02  3.000
 MR5  NAJ   CAP  CAN  127.08  3.000
 MR5  OAK   CAP  CAN  117.90  3.000
 MR5  CAR   OAK  CAP  104.88  3.000
 MR5  CAQ   CAR  CAG  124.04  3.000
 MR5  CAG   CAR  OAK  128.88  3.000
 MR5  CAQ   CAR  OAK  107.08  3.000
 MR5  HAG   CAG  CAE  122.00  3.000
 MR5  HAG   CAG  CAR  122.60  3.000
 MR5  CAE   CAG  CAR  115.40  3.000
 MR5  HAE   CAE  CAD  119.24  3.000
 MR5  HAE   CAE  CAG  119.02  3.000
 MR5  CAD   CAE  CAG  121.74  3.000
 MR5  HAD   CAD  CAF  119.35  3.000
 MR5  HAD   CAD  CAE  118.95  3.000
 MR5  CAF   CAD  CAE  121.70  3.000
 MR5  HAF   CAF  CAQ  121.40  3.000
 MR5  HAF   CAF  CAD  121.51  3.000
 MR5  CAQ   CAF  CAD  117.09  3.000
 MR5  NAJ   CAQ  CAF  131.58  3.000
 MR5  NAJ   CAQ  CAR  108.39  3.000
 MR5  CAF   CAQ  CAR  120.03  3.000
 MR5  CAQ   NAJ  CAP  104.62  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
 MR5  CONST_01  CAM  CAO  CAL  CAH    0.00  0.0  0
 MR5  CONST_02  CAM  CAI  CAN  CAH    0.00  0.0  0
 MR5  CONST_03  OAK  CAP  CAN  CAH  180.00  0.0  0
 MR5  CONST_04  NAJ  CAP  CAN  CAH    0.00  0.0  0
 MR5  CONST_05  CAI  CAN  CAH  CAL    0.00  0.0  0
 MR5  CONST_06  CAP  CAN  CAH  CAL  180.00  0.0  0
 MR5  CONST_07  CAI  CAM  CAO  CAL    0.00  0.0  0
 MR5  CONST_08  CAN  CAH  CAL  CAO    0.00  0.0  0
 MR5  CONST_09  CAN  CAI  CAM  CAO    0.00  0.0  0
 MR5  CONST_10  CAP  CAN  CAI  CAM  180.00  0.0  0
 MR5  CONST_11  OAK  CAP  CAN  CAI    0.00  0.0  0
 MR5  CONST_12  NAJ  CAP  CAN  CAI  180.00  0.0  0
 MR5  CONST_13  CAR  OAK  CAP  CAN  180.00  0.0  0
 MR5  CONST_14  CAQ  NAJ  CAP  CAN  180.00  0.0  0
 MR5  CONST_15  CAQ  CAR  OAK  CAP    0.00  0.0  0
 MR5  CONST_16  CAG  CAR  OAK  CAP  180.00  0.0  0
 MR5  CONST_17  CAR  CAQ  NAJ  CAP    0.00  0.0  0
 MR5  CONST_18  CAF  CAQ  NAJ  CAP  180.00  0.0  0
 MR5  CONST_19  CAQ  NAJ  CAP  OAK    0.00  0.0  0
 MR5  CONST_20  CAF  CAQ  CAR  OAK  180.00  0.0  0
 MR5  CONST_21  NAJ  CAQ  CAR  OAK    0.00  0.0  0
 MR5  CONST_22  CAE  CAG  CAR  OAK  180.00  0.0  0
 MR5  CONST_23  NAJ  CAP  OAK  CAR    0.00  0.0  0
 MR5  CONST_24  CAD  CAF  CAQ  CAR    0.00  0.0  0
 MR5  CONST_25  CAD  CAE  CAG  CAR    0.00  0.0  0
 MR5  CONST_26  CAF  CAQ  CAR  CAG    0.00  0.0  0
 MR5  CONST_27  NAJ  CAQ  CAR  CAG  180.00  0.0  0
 MR5  CONST_28  CAF  CAD  CAE  CAG    0.00  0.0  0
 MR5  CONST_29  CAQ  CAR  CAG  CAE    0.00  0.0  0
 MR5  CONST_30  CAQ  CAF  CAD  CAE    0.00  0.0  0
 MR5  CONST_31  NAJ  CAQ  CAF  CAD  180.00  0.0  0
 MR5  CONST_32  OAA  CAO  CAL  CAH  180.00  0.0  0
 MR5  CONST_33  BR2  CAM  CAO  CAL  180.00  0.0  0
 MR5  CONST_34  CAN  CAH  CAL  BR1  180.00  0.0  0
 MR5  CONST_35  CAM  CAO  CAL  BR1  180.00  0.0  0
 MR5  CONST_36  CAI  CAM  CAO  OAA  180.00  0.0  0
 MR5  CONST_37  CAN  CAI  CAM  BR2  180.00  0.0  0
 MR5  CONST_38  HAI  CAI  CAN  CAH  180.00  0.0  0
 MR5  CONST_39  HAH  CAH  CAL  CAO  180.00  0.0  0
 MR5  CONST_40  HAG  CAG  CAR  OAK    0.00  0.0  0
 MR5  CONST_41  HAF  CAF  CAQ  CAR  180.00  0.0  0
 MR5  CONST_42  HAE  CAE  CAG  CAR  180.00  0.0  0
 MR5  CONST_43  HAD  CAD  CAE  CAG  180.00  0.0  0

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
 MR5  plan-1  CAH  0.020
 MR5  plan-1  CAL  0.020
 MR5  plan-1  BR1  0.020
 MR5  plan-1  CAO  0.020
 MR5  plan-1  OAA  0.020
 MR5  plan-1  CAM  0.020
 MR5  plan-1  BR2  0.020
 MR5  plan-1  CAI  0.020
 MR5  plan-1  CAN  0.020
 MR5  plan-1  CAP  0.020
 MR5  plan-1  HAH  0.020
 MR5  plan-1  HAI  0.020
 MR5  plan-2  CAN  0.020
 MR5  plan-2  CAP  0.020
 MR5  plan-2  OAK  0.020
 MR5  plan-2  CAR  0.020
 MR5  plan-2  CAG  0.020
 MR5  plan-2  CAE  0.020
 MR5  plan-2  CAD  0.020
 MR5  plan-2  CAF  0.020
 MR5  plan-2  CAQ  0.020
 MR5  plan-2  NAJ  0.020
 MR5  plan-2  HAG  0.020
 MR5  plan-2  HAE  0.020
 MR5  plan-2  HAD  0.020
 MR5  plan-2  HAF  0.020

