# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 13:33:36 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  26  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   OC    -1  -0.589  -6.7214  -0.1273  0.0025
 3MI  OAB  O   O      0  -0.590  -5.7785   1.8927  0.0148
 3MI  CAE  C   CR16   0  -0.290  -4.2366  -1.3961  0.0174
 3MI  CAF  C   CR16   0  -0.322  -3.0085  -2.0344  0.0214
 3MI  CAG  C   CR16   0  -0.166   4.2534   0.2670  0.0171
 3MI  CAH  C   CR16   0  -0.231   2.3566  -1.2349  0.0250
 3MI  CAI  C   CR16   0  -0.242   2.0020   1.1577  0.0132
 3MI  CAJ  C   CR16   0  -0.397  -3.2291   0.8106  0.0125
 3MI  NAK  N   N      0  -0.452  -0.5288  -1.5295  0.0230
 3MI  OAL  O   O      0  -0.458  -0.7647   0.6826  0.0156
 3MI  CAM  C   C      0   0.410  -5.7472   0.6479  0.0097
 3MI  CAN  C   CR6    0  -0.027   3.7203  -1.0138  0.0238
 3MI  CAO  C   CR6    0  -0.028   3.3746   1.3378  0.0121
 3MI  CAP  C   CR6    0  -0.119  -4.3634   0.0036  0.0132
 3MI  CAQ  C   CR6    0  -0.058   1.4952  -0.1393  0.0194
 3MI  CAR  C   CR5    0   0.544   0.0597  -0.3843  0.0197
 3MI  CAS  C   CR56   0   0.162  -1.8754  -1.2278  0.0205
 3MI  CAT  C   CR56   0   0.380  -2.0174   0.1552  0.0159
 3MI  HAE  H   HCR6   0   0.252  -5.1399  -1.9902  0.0166
 3MI  HAF  H   HCR6   0   0.261  -2.9314  -3.1135  0.0247
 3MI  HAG  H   HCR6   0   0.310   5.3228   0.4241  0.0158
 3MI  HAH  H   HCR6   0   0.291   1.9607  -2.2409  0.0306
 3MI  HAI  H   HCR6   0   0.292   1.3464   2.0167  0.0094
 3MI  HAJ  H   HCR6   0   0.266  -3.3057   1.8891  0.0093
 3MI  CLC  CL  CL     0  -0.101   4.7956  -2.3655  0.0308
 3MI  CLD  CL  CL     0  -0.100   4.0125   2.9430  0.0042

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  deloc     1.245  0.020  1.245
 3MI  OAB  CAM  deloc     1.245  0.020  1.245
 3MI  CAF  CAE  aromatic  1.384  0.020  1.384
 3MI  CAP  CAE  aromatic  1.405  0.020  1.405
 3MI  CAE  HAE  single    0.930  0.020  1.080
 3MI  CAS  CAF  aromatic  1.391  0.020  1.391
 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  1.394  0.020  1.394
 3MI  CAH  HAH  single    0.930  0.020  1.080
 3MI  CAO  CAI  aromatic  1.384  0.020  1.384
 3MI  CAI  CAQ  aromatic  1.393  0.020  1.393
 3MI  CAI  HAI  single    0.930  0.020  1.080
 3MI  CAT  CAJ  aromatic  1.378  0.020  1.378
 3MI  CAJ  CAP  aromatic  1.392  0.020  1.392
 3MI  CAJ  HAJ  single    0.930  0.020  1.080
 3MI  CAR  NAK  aromatic  1.288  0.020  1.288
 3MI  NAK  CAS  aromatic  1.380  0.020  1.380
 3MI  CAR  OAL  aromatic  1.348  0.020  1.348
 3MI  OAL  CAT  aromatic  1.359  0.020  1.359
 3MI  CAP  CAM  single    1.526  0.020  1.526
 3MI  CLC  CAN  single    1.727  0.020  1.727
 3MI  CLD  CAO  single    1.727  0.020  1.727
 3MI  CAQ  CAR  single    1.456  0.020  1.456
 3MI  CAT  CAS  aromatic  1.390  0.020  1.390

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  HAE  CAE  CAP  118.16  3.000
 3MI  HAE  CAE  CAF  119.20  3.000
 3MI  CAP  CAE  CAF  122.64  3.000
 3MI  HAF  CAF  CAS  121.36  3.000
 3MI  HAF  CAF  CAE  121.55  3.000
 3MI  CAS  CAF  CAE  117.09  3.000
 3MI  HAG  CAG  CAO  121.01  3.000
 3MI  HAG  CAG  CAN  120.96  3.000
 3MI  CAO  CAG  CAN  118.03  3.000
 3MI  HAH  CAH  CAQ  120.34  3.000
 3MI  HAH  CAH  CAN  120.69  3.000
 3MI  CAQ  CAH  CAN  118.97  3.000
 3MI  HAI  CAI  CAQ  121.31  3.000
 3MI  HAI  CAI  CAO  119.88  3.000
 3MI  CAQ  CAI  CAO  118.82  3.000
 3MI  HAJ  CAJ  CAT  122.47  3.000
 3MI  HAJ  CAJ  CAP  121.36  3.000
 3MI  CAT  CAJ  CAP  116.16  3.000
 3MI  CAS  NAK  CAR  104.57  3.000
 3MI  CAT  OAL  CAR  104.86  3.000
 3MI  CAP  CAM  OAB  116.40  3.000
 3MI  CAP  CAM  OAA  116.52  3.000
 3MI  OAB  CAM  OAA  127.07  3.000
 3MI  CLC  CAN  CAH  119.29  3.000
 3MI  CLC  CAN  CAG  118.90  3.000
 3MI  CAH  CAN  CAG  121.81  3.000
 3MI  CLD  CAO  CAI  119.15  3.000
 3MI  CLD  CAO  CAG  118.96  3.000
 3MI  CAI  CAO  CAG  121.90  3.000
 3MI  CAM  CAP  CAJ  119.61  3.000
 3MI  CAM  CAP  CAE  120.14  3.000
 3MI  CAJ  CAP  CAE  120.25  3.000
 3MI  CAR  CAQ  CAI  121.03  3.000
 3MI  CAR  CAQ  CAH  118.49  3.000
 3MI  CAI  CAQ  CAH  120.48  3.000
 3MI  CAQ  CAR  OAL  118.01  3.000
 3MI  CAQ  CAR  NAK  126.88  3.000
 3MI  OAL  CAR  NAK  115.11  3.000
 3MI  CAT  CAS  NAK  108.49  3.000
 3MI  CAT  CAS  CAF  119.59  3.000
 3MI  NAK  CAS  CAF  131.93  3.000
 3MI  CAS  CAT  OAL  106.97  3.000
 3MI  CAS  CAT  CAJ  124.27  3.000
 3MI  OAL  CAT  CAJ  128.76  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  Var_01    CAE  CAP  CAM  OAA   -0.42  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  HAG  0.020
 3MI  plan-1  HAH  0.020
 3MI  plan-1  HAI  0.020
 3MI  plan-1  CLC  0.020
 3MI  plan-1  CLD  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

