# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 16:54:24 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: methyl 2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccc2NC(=O)Oc2c1
#
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
 4I8  4I8  'methyl 2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxylate'  ligand  21  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4I8
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
 4I8  CAA  C  CH3   0  -0.423   4.8290   0.0824  -0.0315
 4I8  CAD  C  CR16  0  -0.277   0.8691   1.3760  -0.0240
 4I8  CAE  C  CR16  0  -0.279  -0.4386   1.8467  -0.0273
 4I8  CAF  C  CR16  0  -0.351   0.1288  -0.9412  -0.0110
 4I8  CAJ  C  C     0   0.605   2.5503  -0.5020  -0.0121
 4I8  CAK  C  CR6   0  -0.102   1.1589   0.0092  -0.0162
 4I8  CAL  C  CR5   0   0.652  -3.3535  -0.2756  -0.0221
 4I8  CAM  C  CR56  0   0.347  -1.4440   0.9010  -0.0233
 4I8  CAN  C  CR56  0   0.341  -1.1498  -0.4573  -0.0156
 4I8  NAG  N  NR15  0  -0.733  -2.8150   0.9761  -0.0266
 4I8  OAB  O  O     0  -0.450   2.8306  -1.6773   0.0093
 4I8  OAC  O  O     0  -0.439  -4.5033  -0.6165  -0.0236
 4I8  OAH  O  O2    0  -0.458   3.4534   0.4636  -0.0346
 4I8  OAI  O  O     0  -0.462  -2.3168  -1.1614  -0.0144
 4I8  H1   H  HCH3  0   0.254   5.3933   1.0089  -0.0779
 4I8  H2   H  HCH3  0   0.241   5.0901  -0.4546   0.8801
 4I8  H3   H  HCH3  0   0.241   5.0738  -0.5341  -0.8961
 4I8  H5   H  HCR6  0   0.289  -0.6516   2.9062  -0.0327
 4I8  H6   H  HCR6  0   0.287   0.3345  -2.0026  -0.0048
 4I8  H7   H  HNR5  0   0.440  -3.3731   1.8164  -0.0331
 4I8  H4   H  HCR6  0   0.275   1.6707   2.1002  -0.0268

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
 4I8  CAA  OAH  single    1.427  0.020  1.427
 4I8  OAH  CAJ  single    1.322  0.020  1.322
 4I8  OAB  CAJ  double    1.208  0.020  1.208
 4I8  CAJ  CAK  single    1.482  0.020  1.482
 4I8  CAK  CAD  aromatic  1.397  0.020  1.397
 4I8  CAK  CAF  aromatic  1.402  0.020  1.402
 4I8  CAD  CAE  aromatic  1.390  0.020  1.390
 4I8  CAF  CAN  aromatic  1.367  0.020  1.367
 4I8  CAE  CAM  aromatic  1.380  0.020  1.380
 4I8  CAN  CAM  aromatic  1.390  0.020  1.390
 4I8  CAN  OAI  single    1.363  0.020  1.363
 4I8  CAM  NAG  single    1.373  0.020  1.373
 4I8  OAI  CAL  single    1.364  0.020  1.364
 4I8  NAG  CAL  single    1.363  0.020  1.363
 4I8  CAL  OAC  double    1.199  0.020  1.199
 4I8  CAA  H1   single    0.970  0.020  1.090
 4I8  CAA  H2   single    0.970  0.020  1.090
 4I8  CAA  H3   single    0.970  0.020  1.090
 4I8  CAD  H4   single    0.930  0.020  1.080
 4I8  CAE  H5   single    0.930  0.020  1.080
 4I8  CAF  H6   single    0.930  0.020  1.080
 4I8  NAG  H7   single    0.860  0.020  1.020

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
 4I8  H3   CAA  H2   109.34  3.000
 4I8  H3   CAA  H1   109.40  3.000
 4I8  H2   CAA  H1   109.37  3.000
 4I8  H3   CAA  OAH  111.46  3.000
 4I8  H2   CAA  OAH  111.36  3.000
 4I8  H1   CAA  OAH  105.83  3.000
 4I8  H4   CAD  CAK  120.13  3.000
 4I8  H4   CAD  CAE  118.11  3.000
 4I8  CAK  CAD  CAE  121.76  3.000
 4I8  H5   CAE  CAM  121.88  3.000
 4I8  H5   CAE  CAD  121.16  3.000
 4I8  CAM  CAE  CAD  116.96  3.000
 4I8  H6   CAF  CAN  121.70  3.000
 4I8  H6   CAF  CAK  121.73  3.000
 4I8  CAN  CAF  CAK  116.58  3.000
 4I8  OAH  CAJ  OAB  123.51  3.000
 4I8  OAB  CAJ  CAK  123.58  3.000
 4I8  OAH  CAJ  CAK  112.90  3.000
 4I8  CAJ  CAK  CAF  117.13  3.000
 4I8  CAF  CAK  CAD  120.72  3.000
 4I8  CAJ  CAK  CAD  122.14  3.000
 4I8  OAI  CAL  OAC  122.97  3.000
 4I8  OAC  CAL  NAG  129.79  3.000
 4I8  OAI  CAL  NAG  107.24  3.000
 4I8  NAG  CAM  CAN  105.36  3.000
 4I8  NAG  CAM  CAE  133.62  3.000
 4I8  CAN  CAM  CAE  121.02  3.000
 4I8  OAI  CAN  CAM  108.88  3.000
 4I8  OAI  CAN  CAF  128.16  3.000
 4I8  CAM  CAN  CAF  122.95  3.000
 4I8  H7   NAG  CAM  126.73  3.000
 4I8  H7   NAG  CAL  123.13  3.000
 4I8  CAM  NAG  CAL  110.14  3.000
 4I8  CAJ  OAH  CAA  117.59  3.000
 4I8  CAN  OAI  CAL  108.38  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
 4I8  CONST_01  CAN  CAF  CAK  CAD    0.00   0.0  0
 4I8  CONST_02  CAN  CAM  CAE  CAD    0.00   0.0  0
 4I8  CONST_03  CAF  CAK  CAD  CAE    0.00   0.0  0
 4I8  CONST_04  CAF  CAN  CAM  CAE    0.00   0.0  0
 4I8  CONST_05  CAM  CAE  CAD  CAK    0.00   0.0  0
 4I8  CONST_06  CAM  CAN  CAF  CAK    0.00   0.0  0
 4I8  CONST_07  CAJ  CAK  CAD  CAE  180.00   0.0  0
 4I8  CONST_08  CAN  CAF  CAK  CAJ  180.00   0.0  0
 4I8  CONST_09  H6   CAF  CAK  CAD  180.00   0.0  0
 4I8  CONST_10  H4   CAD  CAK  CAF  180.00   0.0  0
 4I8  CONST_11  H5   CAE  CAD  CAK  180.00   0.0  0
 4I8  Var_01    OAH  CAJ  CAK  CAD   -0.84  30.0  3
 4I8  Var_02    CAK  CAJ  OAH  CAA  179.94  30.0  3
 4I8  Var_03    H1   CAA  OAH  CAJ  178.58  30.0  3

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
 4I8  plan-1  CAD  0.020
 4I8  plan-1  CAE  0.020
 4I8  plan-1  CAF  0.020
 4I8  plan-1  CAJ  0.020
 4I8  plan-1  CAK  0.020
 4I8  plan-1  CAL  0.020
 4I8  plan-1  CAM  0.020
 4I8  plan-1  CAN  0.020
 4I8  plan-1  NAG  0.020
 4I8  plan-1  OAC  0.020
 4I8  plan-1  OAI  0.020
 4I8  plan-1  H5   0.020
 4I8  plan-1  H6   0.020
 4I8  plan-1  H7   0.020
 4I8  plan-1  H4   0.020
 4I8  plan-2  CAJ  0.020
 4I8  plan-2  CAK  0.020
 4I8  plan-2  OAB  0.020
 4I8  plan-2  OAH  0.020

