# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 22:41:25 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (2R)-2,6-dimethyl-2H-1,4-benzoxazin-3(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1Oc2ccc(C)cc2NC1=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
 64R  64R  (2R)-2,6-dimethyl-2H-1,4-benzoxazin-3(4H)-one  ligand  24  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_64R
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
 64R  C13  C  CR16  0  -0.366  -1.6916   1.0705  -0.0283
 64R  C01  C  CH3   0  -0.722  -4.1798   0.7755  -0.1913
 64R  C02  C  CR6   0   0.085  -2.7936   0.2171  -0.0464
 64R  C03  C  CR16  0  -0.312  -2.5724  -1.1525   0.0565
 64R  C04  C  CR16  0  -0.344  -1.2855  -1.6689   0.1614
 64R  C05  C  CR6   0   0.314  -0.2029  -0.8108   0.1847
 64R  O06  O  O2    0  -0.481   1.0595  -1.2815   0.3360
 64R  C07  C  CH1   0  -0.111   2.0592  -0.5455  -0.3614
 64R  C08  C  CH3   0  -0.685   3.4021  -1.1447  -0.0189
 64R  C09  C  C     0   0.531   1.9749   0.9385  -0.0187
 64R  O10  O  O     0  -0.457   2.9515   1.6599   0.0343
 64R  N11  N  NH1   0  -0.728   0.7136   1.3892   0.1686
 64R  C12  C  CR6   0   0.324  -0.4075   0.5646   0.0921
 64R  H1   H  HCR6  0   0.266  -1.8323   2.1434  -0.0988
 64R  H2   H  HCH3  0   0.247  -4.3380   1.1833  -1.1913
 64R  H3   H  HCH3  0   0.245  -4.9355   0.0089  -0.0261
 64R  H4   H  HCH3  0   0.245  -4.3623   1.5840   0.5174
 64R  H5   H  HCR6  0   0.252  -3.4130  -1.8347   0.0449
 64R  H6   H  HCR6  0   0.267  -1.1254  -2.7367   0.2397
 64R  H7   H  HCH1  0   0.274   1.8813  -0.6266  -1.4438
 64R  H8   H  HCH3  0   0.253   3.4189  -2.2002  -0.2868
 64R  H9   H  HCH3  0   0.248   4.1909  -0.6472  -0.5783
 64R  H10  H  HCH3  0   0.242   3.6218  -1.0501   1.0444
 64R  H11  H  HNH1  0   0.413   0.5809   2.3812   0.3120

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
 64R  C08  C07  single    1.510  0.020  1.510
 64R  C07  O06  single    1.424  0.020  1.424
 64R  C07  C09  single    1.525  0.020  1.525
 64R  O06  C05  single    1.356  0.020  1.356
 64R  O10  C09  double    1.215  0.020  1.215
 64R  C09  N11  single    1.352  0.020  1.352
 64R  C05  C04  aromatic  1.382  0.020  1.382
 64R  C05  C12  aromatic  1.394  0.020  1.394
 64R  C04  C03  aromatic  1.391  0.020  1.391
 64R  N11  C12  single    1.394  0.020  1.394
 64R  C12  C13  aromatic  1.385  0.020  1.385
 64R  C03  C02  aromatic  1.391  0.020  1.391
 64R  C13  C02  aromatic  1.394  0.020  1.394
 64R  C02  C01  single    1.501  0.020  1.501
 64R  C13  H1   single    0.930  0.020  1.080
 64R  C01  H2   single    0.970  0.020  1.090
 64R  C01  H3   single    0.970  0.020  1.090
 64R  C01  H4   single    0.970  0.020  1.090
 64R  C03  H5   single    0.930  0.020  1.080
 64R  C04  H6   single    0.930  0.020  1.080
 64R  C07  H7   single    0.970  0.020  1.090
 64R  C08  H8   single    0.970  0.020  1.090
 64R  C08  H9   single    0.970  0.020  1.090
 64R  C08  H10  single    0.970  0.020  1.090
 64R  N11  H11  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
 64R  H1   C13  C12  119.15  3.000
 64R  H1   C13  C02  120.15  3.000
 64R  C12  C13  C02  120.69  3.000
 64R  H4   C01  H3   107.88  3.000
 64R  H4   C01  H2   107.11  3.000
 64R  H3   C01  H2   107.54  3.000
 64R  H4   C01  C02  111.57  3.000
 64R  H3   C01  C02  111.36  3.000
 64R  H2   C01  C02  111.17  3.000
 64R  C03  C02  C01  121.34  3.000
 64R  C01  C02  C13  120.23  3.000
 64R  C03  C02  C13  118.42  3.000
 64R  H5   C03  C04  119.03  3.000
 64R  H5   C03  C02  119.74  3.000
 64R  C04  C03  C02  121.22  3.000
 64R  H6   C04  C05  119.70  3.000
 64R  H6   C04  C03  120.57  3.000
 64R  C05  C04  C03  119.72  3.000
 64R  C12  C05  O06  119.12  3.000
 64R  C12  C05  C04  119.79  3.000
 64R  O06  C05  C04  121.06  3.000
 64R  C07  O06  C05  114.81  3.000
 64R  H7   C07  C09  106.50  3.000
 64R  H7   C07  C08  109.74  3.000
 64R  C09  C07  C08  112.60  3.000
 64R  H7   C07  O06  109.29  3.000
 64R  C09  C07  O06  110.74  3.000
 64R  C08  C07  O06  107.95  3.000
 64R  H10  C08  H9   108.42  3.000
 64R  H10  C08  H8   108.72  3.000
 64R  H9   C08  H8   107.80  3.000
 64R  H10  C08  C07  111.48  3.000
 64R  H9   C08  C07  110.30  3.000
 64R  H8   C08  C07  110.04  3.000
 64R  N11  C09  O10  123.06  3.000
 64R  N11  C09  C07  114.01  3.000
 64R  O10  C09  C07  122.88  3.000
 64R  H11  N11  C12  118.86  3.000
 64R  H11  N11  C09  117.97  3.000
 64R  C12  N11  C09  123.05  3.000
 64R  N11  C12  C05  117.53  3.000
 64R  N11  C12  C13  122.30  3.000
 64R  C05  C12  C13  120.14  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
 64R  CONST_01  C04  C05  C12  C13     0.00   0.0  0
 64R  CONST_02  C04  C03  C02  C13     0.00   0.0  0
 64R  CONST_03  C05  C04  C03  C02     0.00   0.0  0
 64R  CONST_04  C05  C12  C13  C02     0.00   0.0  0
 64R  CONST_05  C12  C05  C04  C03     0.00   0.0  0
 64R  CONST_06  C12  C13  C02  C03     0.00   0.0  0
 64R  CONST_07  C12  N11  C09  C07     0.00   0.0  0
 64R  CONST_08  C04  C03  C02  C01   180.00   0.0  0
 64R  CONST_09  C12  C13  C02  C01   180.00   0.0  0
 64R  CONST_10  C12  N11  C09  O10   180.00   0.0  0
 64R  CONST_11  H5   C03  C02  C13   180.00   0.0  0
 64R  CONST_12  H6   C04  C03  C02   180.00   0.0  0
 64R  CONST_13  H1   C13  C02  C03   180.00   0.0  0
 64R  CONST_14  H11  N11  C09  C07   180.00   0.0  0
 64R  Var_01    C09  N11  C12  C13  -164.48  30.0  1
 64R  Var_02    C12  C05  O06  C07   -35.70  30.0  1
 64R  Var_03    H2   C01  C02  C13    69.36  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 64R  chir_01  C07  C08  O06  C09  negativ

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
 64R  plan-1  C07  0.020
 64R  plan-1  C09  0.020
 64R  plan-1  O10  0.020
 64R  plan-1  N11  0.020
 64R  plan-1  C12  0.020
 64R  plan-1  H11  0.020
 64R  plan-2  C13  0.020
 64R  plan-2  C01  0.020
 64R  plan-2  C02  0.020
 64R  plan-2  C03  0.020
 64R  plan-2  C04  0.020
 64R  plan-2  C05  0.020
 64R  plan-2  O06  0.020
 64R  plan-2  N11  0.020
 64R  plan-2  C12  0.020
 64R  plan-2  H1   0.020
 64R  plan-2  H5   0.020
 64R  plan-2  H6   0.020

