# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 11:23:14 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCOc2cc(ccc12)C(O)=O
#
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
 C29  C29  '4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid'  ligand  25  14  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C29
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
 C29  O14  O  O     0  -0.456   3.6288  -1.3925   0.0307
 C29  C12  C  C     0   0.521   3.1782  -0.2679   0.0577
 C29  O13  O  OH1   0  -0.602   3.9559   0.8103   0.1171
 C29  C7   C  CR6   0  -0.109   1.7432   0.0512   0.0290
 C29  C3   C  CR16  0  -0.388   0.8268  -1.0046  -0.0108
 C29  C1   C  CR6   0   0.343  -0.5283  -0.7715  -0.0509
 C29  O4   O  O2    0  -0.482  -1.3544  -1.8452  -0.1158
 C29  C8   C  CH2   0  -0.208  -2.6929  -1.5981   0.2790
 C29  C9   C  CH2   0  -0.319  -3.2289  -0.3624  -0.4051
 C29  N5   N  NT    0  -0.504  -2.3829   0.7619  -0.0761
 C29  C10  C  CH3   0  -0.538  -2.9127   2.0926  -0.2429
 C29  C2   C  CR6   0   0.348  -1.0369   0.5516  -0.0405
 C29  C6   C  CR16  0  -0.363  -0.1048   1.5989   0.0028
 C29  C11  C  CR16  0  -0.268   1.2556   1.3552   0.0419
 C29  H1   H  HOH1  0   0.483   4.8854   0.5403   0.1279
 C29  H2   H  HCR6  0   0.264   1.1758  -2.0298  -0.0195
 C29  H3   H  HCH2  0   0.256  -3.2723  -2.4752  -0.0042
 C29  H4   H  HCH2  0   0.245  -3.2912  -0.5246  -1.4884
 C29  H5   H  HCH3  0   0.260  -3.9978   2.0497  -0.1849
 C29  H6   H  HCH3  0   0.248  -2.5683   2.7562   0.5512
 C29  H7   H  HCH3  0   0.235  -2.6391   2.5394  -1.2045
 C29  H8   H  HCR6  0   0.274  -0.4459   2.6246  -0.0039
 C29  H9   H  HCR6  0   0.260   1.9280   2.2011   0.0709
 C29  H10  H  HCH2  0   0.237  -2.7518  -1.4803   1.3660
 C29  H11  H  HCH2  0   0.263  -4.2399  -0.1687  -0.0451

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
 C29  C8   C9   single    1.511  0.020  1.511
 C29  C8   O4   single    1.417  0.020  1.417
 C29  C9   N5   single    1.445  0.020  1.445
 C29  O4   C1   single    1.356  0.020  1.356
 C29  N5   C10  single    1.442  0.020  1.442
 C29  N5   C2   single    1.363  0.020  1.363
 C29  C1   C2   aromatic  1.418  0.020  1.418
 C29  C1   C3   aromatic  1.376  0.020  1.376
 C29  C2   C6   aromatic  1.403  0.020  1.403
 C29  C3   C7   aromatic  1.399  0.020  1.399
 C29  C6   C11  aromatic  1.383  0.020  1.383
 C29  C7   C11  aromatic  1.392  0.020  1.392
 C29  C7   C12  single    1.470  0.020  1.470
 C29  O14  C12  double    1.212  0.020  1.212
 C29  C12  O13  single    1.331  0.020  1.331
 C29  O13  H1   single    0.850  0.020  0.980
 C29  C3   H2   single    0.930  0.020  1.080
 C29  C8   H3   single    0.970  0.020  1.090
 C29  C9   H4   single    0.970  0.020  1.090
 C29  C10  H5   single    0.970  0.020  1.090
 C29  C10  H6   single    0.970  0.020  1.090
 C29  C10  H7   single    0.970  0.020  1.090
 C29  C6   H8   single    0.930  0.020  1.080
 C29  C11  H9   single    0.930  0.020  1.080
 C29  C8   H10  single    0.970  0.020  1.090
 C29  C9   H11  single    0.970  0.020  1.090

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
 C29  C7   C12  O13  113.29  3.000
 C29  O13  C12  O14  122.38  3.000
 C29  C7   C12  O14  124.32  3.000
 C29  H1   O13  C12  109.61  3.000
 C29  C11  C7   C3   118.54  3.000
 C29  C11  C7   C12  123.01  3.000
 C29  C3   C7   C12  118.44  3.000
 C29  H2   C3   C1   118.53  3.000
 C29  H2   C3   C7   120.24  3.000
 C29  C1   C3   C7   121.23  3.000
 C29  C2   C1   O4   121.38  3.000
 C29  C2   C1   C3   120.76  3.000
 C29  O4   C1   C3   117.86  3.000
 C29  C8   O4   C1   115.08  3.000
 C29  H10  C8   H3   108.44  3.000
 C29  H10  C8   C9   110.03  3.000
 C29  H3   C8   C9   110.63  3.000
 C29  H10  C8   O4   110.25  3.000
 C29  H3   C8   O4   106.84  3.000
 C29  C9   C8   O4   110.58  3.000
 C29  H11  C9   H4   107.43  3.000
 C29  H11  C9   N5   109.23  3.000
 C29  H4   C9   N5   111.90  3.000
 C29  H11  C9   C8   108.95  3.000
 C29  H4   C9   C8   110.27  3.000
 C29  N5   C9   C8   109.00  3.000
 C29  C2   N5   C10  120.55  3.000
 C29  C2   N5   C9   117.65  3.000
 C29  C10  N5   C9   118.46  3.000
 C29  H7   C10  H6   108.19  3.000
 C29  H7   C10  H5   108.20  3.000
 C29  H6   C10  H5   107.48  3.000
 C29  H7   C10  N5   112.72  3.000
 C29  H6   C10  N5   111.18  3.000
 C29  H5   C10  N5   108.91  3.000
 C29  C6   C2   N5   122.81  3.000
 C29  C6   C2   C1   117.30  3.000
 C29  N5   C2   C1   119.88  3.000
 C29  H8   C6   C11  118.55  3.000
 C29  H8   C6   C2   119.91  3.000
 C29  C11  C6   C2   121.54  3.000
 C29  H9   C11  C6   118.35  3.000
 C29  H9   C11  C7   121.02  3.000
 C29  C6   C11  C7   120.62  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
 C29  CONST_01  C2   C1   C3   C7     0.00   0.0  0
 C29  CONST_02  C2   C6   C11  C7     0.00   0.0  0
 C29  CONST_03  C6   C2   C1   C3     0.00   0.0  0
 C29  CONST_04  C6   C11  C7   C3     0.00   0.0  0
 C29  CONST_05  C11  C6   C2   C1     0.00   0.0  0
 C29  CONST_06  C11  C7   C3   C1     0.00   0.0  0
 C29  CONST_07  C1   C3   C7   C12  180.00   0.0  0
 C29  CONST_08  C6   C11  C7   C12  180.00   0.0  0
 C29  CONST_09  H8   C6   C11  C7   180.00   0.0  0
 C29  CONST_10  H9   C11  C7   C3   180.00   0.0  0
 C29  CONST_11  H2   C3   C1   O4     0.00   0.0  0
 C29  CONST_12  H1   O13  C12  C7   180.00   0.0  0
 C29  Var_01    C9   C8   O4   C1    48.78  30.0  1
 C29  Var_02    C9   N5   C2   C1   -12.75  30.0  1
 C29  Var_03    N5   C9   C8   O4   -58.06  30.0  1
 C29  Var_04    C2   N5   C9   C8    40.21  30.0  1
 C29  Var_05    C2   C1   O4   C8   -20.48  30.0  1
 C29  Var_06    C3   C7   C12  O14    1.06  30.0  2
 C29  Var_07    H5   C10  N5   C9    24.44  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
 C29  plan-1  O14  0.020
 C29  plan-1  C12  0.020
 C29  plan-1  O13  0.020
 C29  plan-1  C7   0.020
 C29  plan-1  H1   0.020
 C29  plan-2  C12  0.020
 C29  plan-2  C7   0.020
 C29  plan-2  C3   0.020
 C29  plan-2  C1   0.020
 C29  plan-2  O4   0.020
 C29  plan-2  N5   0.020
 C29  plan-2  C2   0.020
 C29  plan-2  C6   0.020
 C29  plan-2  C11  0.020
 C29  plan-2  H2   0.020
 C29  plan-2  H8   0.020
 C29  plan-2  H9   0.020

