# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 03:06:19 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  24  14  .  2021-08-07  2021-08-07  
;
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  -0.600   3.5500  -1.4260  -0.0066
 C29  C12  C  C      0   0.390   3.2070  -0.2258   0.0160
 C29  O13  O  OC    -1  -0.601   3.9699   0.7610   0.0398
 C29  C7   C  CR6    0  -0.117   1.7168   0.0594   0.0152
 C29  C3   C  CR16   0  -0.419   0.7944  -0.9844  -0.0088
 C29  C1   C  CR6    0   0.339  -0.5682  -0.7511  -0.0156
 C29  O4   O  O2     0  -0.487  -1.3870  -1.8364  -0.0728
 C29  C8   C  CH2    0  -0.200  -2.7348  -1.5976   0.2867
 C29  C9   C  CH2    0  -0.323  -3.2515  -0.3475  -0.3862
 C29  N5   N  NT     0  -0.500  -2.4457   0.7743   0.0377
 C29  C10  C  CH3    0  -0.534  -2.9653   2.0818  -0.2771
 C29  C2   C  CR6    0   0.302  -1.0776   0.5644   0.0172
 C29  C6   C  CR16   0  -0.360  -0.1436   1.6059   0.0345
 C29  C11  C  CR16   0  -0.304   1.2212   1.3570   0.0407
 C29  H2   H  HCR6   0   0.243   1.1450  -2.0090  -0.0346
 C29  H3   H  HCH2   0   0.248  -3.3059  -2.4709  -0.0257
 C29  H4   H  HCH2   0   0.231  -3.2480  -0.4759  -1.4778
 C29  H5   H  HCH3   0   0.250  -4.0427   2.0780  -0.1191
 C29  H6   H  HCH3   0   0.246  -2.5480   2.8415   0.3827
 C29  H7   H  HCH3   0   0.221  -2.7728   2.3865  -1.3131
 C29  H8   H  HCR6   0   0.256  -0.4824   2.6330   0.0417
 C29  H9   H  HCR6   0   0.236   1.9071   2.1936   0.0551
 C29  H10  H  HCH2   0   0.229  -2.8246  -1.4946   1.3730
 C29  H11  H  HCH2   0   0.255  -4.2861  -0.1818  -0.0815

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    1.415  0.020  1.415
 C29  C9   N5   single    1.445  0.020  1.445
 C29  O4   C1   single    1.361  0.020  1.361
 C29  N5   C10  single    1.442  0.020  1.442
 C29  N5   C2   single    1.384  0.020  1.384
 C29  C1   C2   aromatic  1.411  0.020  1.411
 C29  C1   C3   aromatic  1.382  0.020  1.382
 C29  C2   C6   aromatic  1.399  0.020  1.399
 C29  C3   C7   aromatic  1.393  0.020  1.393
 C29  C6   C11  aromatic  1.387  0.020  1.387
 C29  C7   C11  aromatic  1.389  0.020  1.389
 C29  C7   C12  single    1.517  0.020  1.517
 C29  O14  C12  deloc     1.248  0.020  1.248
 C29  C12  O13  deloc     1.248  0.020  1.248
 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  116.87  3.000
 C29  O13  C12  O14  126.35  3.000
 C29  C7   C12  O14  116.78  3.000
 C29  C11  C7   C3   117.64  3.000
 C29  C11  C7   C12  121.73  3.000
 C29  C3   C7   C12  120.63  3.000
 C29  H2   C3   C1   118.59  3.000
 C29  H2   C3   C7   119.66  3.000
 C29  C1   C3   C7   121.75  3.000
 C29  C2   C1   O4   121.82  3.000
 C29  C2   C1   C3   120.87  3.000
 C29  O4   C1   C3   117.31  3.000
 C29  C8   O4   C1   115.33  3.000
 C29  H10  C8   H3   108.48  3.000
 C29  H10  C8   C9   109.63  3.000
 C29  H3   C8   C9   110.87  3.000
 C29  H10  C8   O4   110.25  3.000
 C29  H3   C8   O4   106.93  3.000
 C29  C9   C8   O4   110.62  3.000
 C29  H11  C9   H4   107.34  3.000
 C29  H11  C9   N5   109.21  3.000
 C29  H4   C9   N5   112.36  3.000
 C29  H11  C9   C8   108.99  3.000
 C29  H4   C9   C8   110.16  3.000
 C29  N5   C9   C8   108.72  3.000
 C29  C2   N5   C10  119.38  3.000
 C29  C2   N5   C9   115.41  3.000
 C29  C10  N5   C9   116.04  3.000
 C29  H7   C10  H6   108.12  3.000
 C29  H7   C10  H5   108.16  3.000
 C29  H6   C10  H5   107.07  3.000
 C29  H7   C10  N5   113.26  3.000
 C29  H6   C10  N5   111.23  3.000
 C29  H5   C10  N5   108.77  3.000
 C29  C6   C2   N5   123.14  3.000
 C29  C6   C2   C1   116.95  3.000
 C29  N5   C2   C1   119.91  3.000
 C29  H8   C6   C11  118.59  3.000
 C29  H8   C6   C2   119.86  3.000
 C29  C11  C6   C2   121.55  3.000
 C29  H9   C11  C6   119.01  3.000
 C29  H9   C11  C7   119.76  3.000
 C29  C6   C11  C7   121.23  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  Var_01    C9   C8   O4   C1    46.14  30.0  1
 C29  Var_02    C9   N5   C2   C1   -18.34  30.0  1
 C29  Var_03    N5   C9   C8   O4   -60.34  30.0  1
 C29  Var_04    C2   N5   C9   C8    45.97  30.0  1
 C29  Var_05    C2   C1   O4   C8   -17.45  30.0  1
 C29  Var_06    C3   C7   C12  O14    0.05  30.0  2
 C29  Var_07    H5   C10  N5   C9    39.84  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-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

