# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 14:12:06 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2nc(oc2c1)c3cc(Cl)cc(Cl)c3
#
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
 3MI  3MI  '2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid'  ligand  27  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3MI
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
 3MI  OAA   O   OH1   0  -0.593  -6.6818  -0.1926  -0.0387
 3MI  OAB   O   O     0  -0.438  -5.8129   1.8606  -0.0359
 3MI  CAE   C   CR16  0  -0.261  -4.2231  -1.4078  -0.0318
 3MI  CAF   C   CR16  0  -0.315  -2.9893  -2.0326  -0.0259
 3MI  CAG   C   CR16  0  -0.162   4.2546   0.2954   0.0234
 3MI  CAH   C   CR16  0  -0.227   2.3634  -1.2121  -0.0002
 3MI  CAI   C   CR16  0  -0.237   2.0019   1.1809   0.0217
 3MI  CAJ   C   CR16  0  -0.356  -3.2180   0.8155  -0.0210
 3MI  NAK   N   N     0  -0.449  -0.5189  -1.5154  -0.0097
 3MI  OAL   O   O     0  -0.451  -0.7608   0.6966  -0.0064
 3MI  CAM   C   C     0   0.544  -5.6693   0.6613  -0.0350
 3MI  CAN   C   CR6   0  -0.027   3.7266  -0.9872   0.0086
 3MI  CAO   C   CR6   0  -0.028   3.3738   1.3649   0.0301
 3MI  CAP   C   CR6   0  -0.104  -4.3440  -0.0068  -0.0294
 3MI  CAQ   C   CR6   0  -0.063   1.5006  -0.1181   0.0062
 3MI  CAR   C   CR5   0   0.559   0.0666  -0.3673  -0.0032
 3MI  CAS   C   CR56  0   0.184  -1.8629  -1.2184  -0.0174
 3MI  CAT   C   CR56  0   0.386  -2.0078   0.1659  -0.0150
 3MI  CLD   CL  CL    0  -0.098   4.0079   2.9707   0.0487
 3MI  HOAA  H   HOH1  0   0.490  -7.5220   0.2898  -0.0411
 3MI  HAE   H   HCR6  0   0.276  -5.1105  -2.0241  -0.0385
 3MI  HAF   H   HCR6  0   0.278  -2.9070  -3.1105  -0.0276
 3MI  HAG   H   HCR6  0   0.312   5.3237   0.4555   0.0295
 3MI  HAH   H   HCR6  0   0.294   1.9699  -2.2190  -0.0119
 3MI  HAI   H   HCR6  0   0.294   1.3440   2.0382   0.0276
 3MI  HAJ   H   HCR6  0   0.290  -3.2970   1.8939  -0.0193
 3MI  CLC   CL  CL    0  -0.098   4.8056  -2.3349   0.0005

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
 3MI  CAM  OAA   single    1.325  0.020  1.325
 3MI  OAA  HOAA  single    0.850  0.020  0.980
 3MI  OAB  CAM   double    1.208  0.020  1.208
 3MI  CAF  CAE   aromatic  1.383  0.020  1.383
 3MI  CAP  CAE   aromatic  1.406  0.020  1.406
 3MI  CAE  HAE   single    0.930  0.020  1.080
 3MI  CAS  CAF   aromatic  1.390  0.020  1.390
 3MI  CAF  HAF   single    0.930  0.020  1.080
 3MI  CAG  CAN   aromatic  1.387  0.020  1.387
 3MI  CAG  CAO   aromatic  1.385  0.020  1.385
 3MI  CAG  HAG   single    0.930  0.020  1.080
 3MI  CAN  CAH   aromatic  1.382  0.020  1.382
 3MI  CAH  CAQ   aromatic  1.393  0.020  1.393
 3MI  CAH  HAH   single    0.930  0.020  1.080
 3MI  CAO  CAI   aromatic  1.384  0.020  1.384
 3MI  CAI  CAQ   aromatic  1.392  0.020  1.392
 3MI  CAI  HAI   single    0.930  0.020  1.080
 3MI  CAT  CAJ   aromatic  1.374  0.020  1.374
 3MI  CAJ  CAP   aromatic  1.394  0.020  1.394
 3MI  CAJ  HAJ   single    0.930  0.020  1.080
 3MI  CAR  NAK   aromatic  1.289  0.020  1.289
 3MI  NAK  CAS   aromatic  1.376  0.020  1.376
 3MI  CAR  OAL   aromatic  1.348  0.020  1.348
 3MI  OAL  CAT   aromatic  1.355  0.020  1.355
 3MI  CAP  CAM   single    1.484  0.020  1.484
 3MI  CLC  CAN   single    1.726  0.020  1.726
 3MI  CLD  CAO   single    1.727  0.020  1.727
 3MI  CAQ  CAR   single    1.455  0.020  1.455
 3MI  CAT  CAS   aromatic  1.392  0.020  1.392

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
 3MI  HOAA  OAA  CAM  110.00  3.000
 3MI  HAE   CAE  CAP  119.85  3.000
 3MI  HAE   CAE  CAF  118.36  3.000
 3MI  CAP   CAE  CAF  121.79  3.000
 3MI  HAF   CAF  CAS  121.49  3.000
 3MI  HAF   CAF  CAE  121.22  3.000
 3MI  CAS   CAF  CAE  117.28  3.000
 3MI  HAG   CAG  CAO  120.96  3.000
 3MI  HAG   CAG  CAN  120.89  3.000
 3MI  CAO   CAG  CAN  118.15  3.000
 3MI  HAH   CAH  CAQ  120.39  3.000
 3MI  HAH   CAH  CAN  120.72  3.000
 3MI  CAQ   CAH  CAN  118.89  3.000
 3MI  HAI   CAI  CAQ  121.39  3.000
 3MI  HAI   CAI  CAO  119.86  3.000
 3MI  CAQ   CAI  CAO  118.74  3.000
 3MI  HAJ   CAJ  CAT  122.42  3.000
 3MI  HAJ   CAJ  CAP  121.95  3.000
 3MI  CAT   CAJ  CAP  115.63  3.000
 3MI  CAS   NAK  CAR  104.56  3.000
 3MI  CAT   OAL  CAR  104.82  3.000
 3MI  CAP   CAM  OAB  123.58  3.000
 3MI  CAP   CAM  OAA  113.11  3.000
 3MI  OAB   CAM  OAA  123.31  3.000
 3MI  CLC   CAN  CAH  119.31  3.000
 3MI  CLC   CAN  CAG  118.94  3.000
 3MI  CAH   CAN  CAG  121.75  3.000
 3MI  CLD   CAO  CAI  119.19  3.000
 3MI  CLD   CAO  CAG  118.98  3.000
 3MI  CAI   CAO  CAG  121.83  3.000
 3MI  CAM   CAP  CAJ  117.10  3.000
 3MI  CAM   CAP  CAE  121.68  3.000
 3MI  CAJ   CAP  CAE  121.21  3.000
 3MI  CAR   CAQ  CAI  120.96  3.000
 3MI  CAR   CAQ  CAH  118.40  3.000
 3MI  CAI   CAQ  CAH  120.64  3.000
 3MI  CAQ   CAR  OAL  118.01  3.000
 3MI  CAQ   CAR  NAK  126.88  3.000
 3MI  OAL   CAR  NAK  115.10  3.000
 3MI  CAT   CAS  NAK  108.44  3.000
 3MI  CAT   CAS  CAF  119.88  3.000
 3MI  NAK   CAS  CAF  131.68  3.000
 3MI  CAS   CAT  OAL  107.08  3.000
 3MI  CAS   CAT  CAJ  124.21  3.000
 3MI  OAL   CAT  CAJ  128.72  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
 3MI  CONST_01  NAK   CAS  CAF  CAE  180.00   0.0  0
 3MI  CONST_02  CAT   CAS  CAF  CAE    0.00   0.0  0
 3MI  CONST_03  CAT   CAJ  CAP  CAE    0.00   0.0  0
 3MI  CONST_04  CAJ   CAP  CAE  CAF    0.00   0.0  0
 3MI  CONST_05  CAR   NAK  CAS  CAF  180.00   0.0  0
 3MI  CONST_06  CAJ   CAT  CAS  CAF    0.00   0.0  0
 3MI  CONST_07  OAL   CAT  CAS  CAF  180.00   0.0  0
 3MI  CONST_08  CAQ   CAH  CAN  CAG    0.00   0.0  0
 3MI  CONST_09  CAQ   CAI  CAO  CAG    0.00   0.0  0
 3MI  CONST_10  CAO   CAG  CAN  CAH    0.00   0.0  0
 3MI  CONST_11  CAO   CAI  CAQ  CAH    0.00   0.0  0
 3MI  CONST_12  NAK   CAR  CAQ  CAH    0.00   0.0  0
 3MI  CONST_13  OAL   CAR  CAQ  CAH  180.00   0.0  0
 3MI  CONST_14  CAN   CAG  CAO  CAI    0.00   0.0  0
 3MI  CONST_15  CAN   CAH  CAQ  CAI    0.00   0.0  0
 3MI  CONST_16  NAK   CAR  CAQ  CAI  180.00   0.0  0
 3MI  CONST_17  OAL   CAR  CAQ  CAI    0.00   0.0  0
 3MI  CONST_18  CAR   OAL  CAT  CAJ  180.00   0.0  0
 3MI  CONST_19  NAK   CAS  CAT  CAJ  180.00   0.0  0
 3MI  CONST_20  CAT   OAL  CAR  NAK    0.00   0.0  0
 3MI  CONST_21  OAL   CAT  CAS  NAK    0.00   0.0  0
 3MI  CONST_22  CAS   NAK  CAR  OAL    0.00   0.0  0
 3MI  CONST_23  CAP   CAJ  CAT  OAL  180.00   0.0  0
 3MI  CONST_24  CAR   CAQ  CAH  CAN  180.00   0.0  0
 3MI  CONST_25  CAR   CAQ  CAI  CAO  180.00   0.0  0
 3MI  CONST_26  CAS   CAF  CAE  CAP    0.00   0.0  0
 3MI  CONST_27  CAS   CAT  CAJ  CAP    0.00   0.0  0
 3MI  CONST_28  CAS   NAK  CAR  CAQ  180.00   0.0  0
 3MI  CONST_29  CAT   OAL  CAR  CAQ  180.00   0.0  0
 3MI  CONST_30  CAT   CAS  NAK  CAR    0.00   0.0  0
 3MI  CONST_31  CAS   CAT  OAL  CAR    0.00   0.0  0
 3MI  CONST_32  CAM   CAP  CAE  CAF  180.00   0.0  0
 3MI  CONST_33  CAT   CAJ  CAP  CAM  180.00   0.0  0
 3MI  CONST_34  CLD   CAO  CAG  CAN  180.00   0.0  0
 3MI  CONST_35  CLC   CAN  CAG  CAO  180.00   0.0  0
 3MI  CONST_36  CLC   CAN  CAH  CAQ  180.00   0.0  0
 3MI  CONST_37  CLD   CAO  CAI  CAQ  180.00   0.0  0
 3MI  CONST_38  HAJ   CAJ  CAP  CAE  180.00   0.0  0
 3MI  CONST_39  HAH   CAH  CAN  CAG  180.00   0.0  0
 3MI  CONST_40  HAI   CAI  CAO  CAG  180.00   0.0  0
 3MI  CONST_41  HAG   CAG  CAN  CAH  180.00   0.0  0
 3MI  CONST_42  HAE   CAE  CAP  CAJ  180.00   0.0  0
 3MI  CONST_43  HAF   CAF  CAS  NAK    0.00   0.0  0
 3MI  CONST_44  HOAA  OAA  CAM  CAP  180.00   0.0  0
 3MI  Var_01    CAE   CAP  CAM  OAA    0.17  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
 3MI  plan-1  CAG   0.020
 3MI  plan-1  CAH   0.020
 3MI  plan-1  CAI   0.020
 3MI  plan-1  CAN   0.020
 3MI  plan-1  CAO   0.020
 3MI  plan-1  CAQ   0.020
 3MI  plan-1  CAR   0.020
 3MI  plan-1  CLD   0.020
 3MI  plan-1  HAG   0.020
 3MI  plan-1  HAH   0.020
 3MI  plan-1  HAI   0.020
 3MI  plan-1  CLC   0.020
 3MI  plan-2  CAE   0.020
 3MI  plan-2  CAF   0.020
 3MI  plan-2  CAJ   0.020
 3MI  plan-2  NAK   0.020
 3MI  plan-2  OAL   0.020
 3MI  plan-2  CAM   0.020
 3MI  plan-2  CAP   0.020
 3MI  plan-2  CAQ   0.020
 3MI  plan-2  CAR   0.020
 3MI  plan-2  CAS   0.020
 3MI  plan-2  CAT   0.020
 3MI  plan-2  HAE   0.020
 3MI  plan-2  HAF   0.020
 3MI  plan-2  HAJ   0.020
 3MI  plan-3  OAA   0.020
 3MI  plan-3  OAB   0.020
 3MI  plan-3  CAM   0.020
 3MI  plan-3  CAP   0.020
 3MI  plan-3  HOAA  0.020

