# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 09:23:49 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(C)c1O)c2ccc3N(C)CCOc3c2
#
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
 31K  31K  2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol  ligand  40  21  .  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_31K
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
 31K  C22  C  CR16  0  -0.448  -1.0386   0.6211   0.4594
 31K  C19  C  C     0  -0.201  -4.4421   1.7677   0.5883
 31K  C18  C  C     0  -0.322  -5.1426   0.4412   0.7720
 31K  C10  C  CR6   0   0.115   1.2023  -0.4001   0.0259
 31K  C13  C  CR16  0  -0.329  -0.9531  -1.5763  -0.4573
 31K  C03  C  CR6   0   0.014   3.3557  -1.5083   0.2921
 31K  C04  C  CR6   0   0.229   4.0008  -0.3020   0.0499
 31K  O05  O  OH1   0  -0.625   5.3510  -0.2716   0.0653
 31K  C06  C  CR6   0   0.334   3.2521   0.8563  -0.2049
 31K  O07  O  O2    0  -0.494   3.9929   1.9634  -0.4369
 31K  C08  C  CH3   0  -0.431   3.3277   3.1784  -0.7161
 31K  C09  C  CR16  0  -0.478   1.8688   0.8049  -0.2193
 31K  C11  C  CR16  0  -0.391   1.9626  -1.5369   0.2792
 31K  C12  C  CR6   0   0.081  -0.2717  -0.4564   0.0100
 31K  C14  C  CR16  0  -0.359  -2.3390  -1.6227  -0.4700
 31K  C15  C  CR66  0   0.306  -3.1140  -0.5450  -0.0323
 31K  N16  N  NR6   0  -0.504  -4.4936  -0.5466  -0.0577
 31K  C17  C  CH3   0  -0.535  -5.1990  -1.7819  -0.2865
 31K  O20  O  O     0  -0.485  -3.0734   1.6686   0.9413
 31K  C21  C  CR66  0   0.348  -2.4204   0.5858   0.4484
 31K  H1   H  HCR6  0   0.250  -0.5573   1.5066   0.8582
 31K  H2   H  H     0   0.232  -4.5419   2.1013  -0.4501
 31K  H3   H  H     0   0.251  -4.8793   2.5271   1.2348
 31K  H4   H  H     0   0.234  -5.1468   0.1590   1.8338
 31K  H5   H  H     0   0.256  -6.1820   0.5489   0.4581
 31K  H6   H  HCR6  0   0.244  -0.4040  -2.4298  -0.8341
 31K  H7   H  HCH3  0   0.244   4.7405  -2.6500   1.4897
 31K  H8   H  HCH3  0   0.241   3.5027  -3.6098   0.6858
 31K  H9   H  HCH3  0   0.243   4.8600  -2.9631  -0.2318
 31K  H10  H  HOH1  0   0.470   5.6628   0.6178  -0.1411
 31K  H11  H  HCH3  0   0.229   2.6929   3.4945   0.1157
 31K  H12  H  HCH3  0   0.262   4.1010   3.9262  -0.8717
 31K  H13  H  HCH3  0   0.230   2.7181   3.1081  -1.6206
 31K  H14  H  HCR6  0   0.273   1.2949   1.6945  -0.4446
 31K  H15  H  HCR6  0   0.239   1.4668  -2.4759   0.4956
 31K  H16  H  HCR6  0   0.265  -2.8191  -2.5179  -0.8397
 31K  H17  H  HCH3  0   0.252  -6.2665  -1.5748  -0.3307
 31K  H18  H  HCH3  0   0.245  -4.9153  -2.2247  -1.2417
 31K  H19  H  HCH3  0   0.224  -5.0290  -2.5283   0.4986
 31K  C01  C  CH3   0  -0.710   4.1558  -2.7457   0.5728

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
 31K  C19  C18  single    1.511  0.020  1.511
 31K  C19  O20  single    1.417  0.020  1.417
 31K  C18  N16  single    1.444  0.020  1.444
 31K  O20  C21  single    1.357  0.020  1.357
 31K  N16  C17  single    1.441  0.020  1.441
 31K  N16  C15  single    1.380  0.020  1.380
 31K  C21  C15  aromatic  1.411  0.020  1.411
 31K  C21  C22  aromatic  1.382  0.020  1.382
 31K  C15  C14  aromatic  1.398  0.020  1.398
 31K  C22  C12  aromatic  1.397  0.020  1.397
 31K  C14  C13  aromatic  1.387  0.020  1.387
 31K  C12  C13  aromatic  1.392  0.020  1.392
 31K  C12  C10  single    1.475  0.020  1.475
 31K  C11  C10  aromatic  1.391  0.020  1.391
 31K  C11  C03  aromatic  1.393  0.020  1.393
 31K  C10  C09  aromatic  1.399  0.020  1.399
 31K  C01  C03  single    1.500  0.020  1.500
 31K  C03  C04  aromatic  1.389  0.020  1.389
 31K  C09  C06  aromatic  1.384  0.020  1.384
 31K  C04  C06  aromatic  1.403  0.020  1.403
 31K  C04  O05  single    1.351  0.020  1.351
 31K  C06  O07  single    1.352  0.020  1.352
 31K  C08  O07  single    1.413  0.020  1.413
 31K  C22  H1   single    0.930  0.020  1.080
 31K  C19  H2   single    0.970  0.020  1.090
 31K  C19  H3   single    0.970  0.020  1.090
 31K  C18  H4   single    0.970  0.020  1.090
 31K  C18  H5   single    0.970  0.020  1.090
 31K  C13  H6   single    0.930  0.020  1.080
 31K  C01  H7   single    0.970  0.020  1.090
 31K  C01  H8   single    0.970  0.020  1.090
 31K  C01  H9   single    0.970  0.020  1.090
 31K  O05  H10  single    0.850  0.020  0.980
 31K  C08  H11  single    0.970  0.020  1.090
 31K  C08  H12  single    0.970  0.020  1.090
 31K  C08  H13  single    0.970  0.020  1.090
 31K  C09  H14  single    0.930  0.020  1.080
 31K  C11  H15  single    0.930  0.020  1.080
 31K  C14  H16  single    0.930  0.020  1.080
 31K  C17  H17  single    0.970  0.020  1.090
 31K  C17  H18  single    0.970  0.020  1.090
 31K  C17  H19  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
 31K  H1   C22  C21  117.88  3.000
 31K  H1   C22  C12  120.32  3.000
 31K  C21  C22  C12  121.78  3.000
 31K  H3   C19  H2   108.29  3.000
 31K  H3   C19  O20  106.77  3.000
 31K  H2   C19  O20  110.21  3.000
 31K  H3   C19  C18  110.73  3.000
 31K  H2   C19  C18  109.90  3.000
 31K  O20  C19  C18  110.86  3.000
 31K  H5   C18  H4   107.44  3.000
 31K  H5   C18  N16  109.29  3.000
 31K  H4   C18  N16  112.41  3.000
 31K  H5   C18  C19  108.66  3.000
 31K  H4   C18  C19  110.16  3.000
 31K  N16  C18  C19  108.80  3.000
 31K  C12  C10  C11  121.13  3.000
 31K  C11  C10  C09  118.39  3.000
 31K  C12  C10  C09  120.48  3.000
 31K  H6   C13  C14  118.51  3.000
 31K  H6   C13  C12  120.20  3.000
 31K  C14  C13  C12  121.28  3.000
 31K  C11  C03  C04  118.72  3.000
 31K  C04  C03  C01  120.08  3.000
 31K  C11  C03  C01  121.21  3.000
 31K  C06  C04  O05  121.14  3.000
 31K  O05  C04  C03  118.80  3.000
 31K  C06  C04  C03  120.06  3.000
 31K  H10  O05  C04  109.96  3.000
 31K  C09  C06  O07  125.17  3.000
 31K  O07  C06  C04  114.51  3.000
 31K  C09  C06  C04  120.31  3.000
 31K  C08  O07  C06  118.68  3.000
 31K  H13  C08  H12  108.82  3.000
 31K  H13  C08  H11  108.93  3.000
 31K  H12  C08  H11  108.85  3.000
 31K  H13  C08  O07  111.76  3.000
 31K  H12  C08  O07  106.55  3.000
 31K  H11  C08  O07  111.82  3.000
 31K  H14  C09  C06  120.10  3.000
 31K  H14  C09  C10  119.46  3.000
 31K  C06  C09  C10  120.42  3.000
 31K  H15  C11  C03  118.25  3.000
 31K  H15  C11  C10  119.64  3.000
 31K  C03  C11  C10  122.10  3.000
 31K  C13  C12  C10  121.57  3.000
 31K  C10  C12  C22  121.04  3.000
 31K  C13  C12  C22  117.38  3.000
 31K  H16  C14  C15  119.96  3.000
 31K  H16  C14  C13  118.34  3.000
 31K  C15  C14  C13  121.70  3.000
 31K  C21  C15  N16  119.91  3.000
 31K  C21  C15  C14  116.87  3.000
 31K  N16  C15  C14  123.21  3.000
 31K  C17  N16  C15  119.56  3.000
 31K  C15  N16  C18  115.98  3.000
 31K  C17  N16  C18  117.24  3.000
 31K  H19  C17  H18  108.09  3.000
 31K  H19  C17  H17  108.09  3.000
 31K  H18  C17  H17  107.27  3.000
 31K  H19  C17  N16  113.20  3.000
 31K  H18  C17  N16  111.10  3.000
 31K  H17  C17  N16  108.88  3.000
 31K  C21  O20  C19  115.47  3.000
 31K  O20  C21  C15  121.78  3.000
 31K  C15  C21  C22  120.97  3.000
 31K  O20  C21  C22  117.24  3.000
 31K  H9   C01  H8   107.79  3.000
 31K  H9   C01  H7   106.93  3.000
 31K  H8   C01  H7   107.67  3.000
 31K  H9   C01  C03  111.75  3.000
 31K  H8   C01  C03  110.74  3.000
 31K  H7   C01  C03  111.75  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
 31K  CONST_01  C14  C15  C21  C22    0.00   0.0  0
 31K  CONST_02  C14  C13  C12  C22    0.00   0.0  0
 31K  CONST_05  C21  C22  C12  C10  180.00   0.0  0
 31K  CONST_06  C14  C13  C12  C10  180.00   0.0  0
 31K  CONST_07  C04  C03  C11  C10    0.00   0.0  0
 31K  CONST_08  C04  C06  C09  C10    0.00   0.0  0
 31K  CONST_09  C21  C15  C14  C13    0.00   0.0  0
 31K  CONST_10  C21  C22  C12  C13    0.00   0.0  0
 31K  CONST_13  C12  C10  C11  C03  180.00   0.0  0
 31K  CONST_14  C09  C10  C11  C03    0.00   0.0  0
 31K  CONST_15  C09  C06  C04  C03    0.00   0.0  0
 31K  CONST_16  C12  C10  C09  C06  180.00   0.0  0
 31K  CONST_17  C11  C10  C09  C06    0.00   0.0  0
 31K  CONST_18  C11  C03  C04  C06    0.00   0.0  0
 31K  CONST_19  C15  C21  C22  C12    0.00   0.0  0
 31K  CONST_20  C15  C14  C13  C12    0.00   0.0  0
 31K  CONST_21  C01  C03  C11  C10  180.00   0.0  0
 31K  CONST_22  O07  C06  C09  C10  180.00   0.0  0
 31K  CONST_23  C06  C04  C03  C01  180.00   0.0  0
 31K  CONST_24  O07  C06  C04  C03  180.00   0.0  0
 31K  CONST_25  C11  C03  C04  O05  180.00   0.0  0
 31K  CONST_26  C09  C06  C04  O05  180.00   0.0  0
 31K  CONST_27  H6   C13  C12  C22  180.00   0.0  0
 31K  CONST_28  H1   C22  C12  C10    0.00   0.0  0
 31K  CONST_29  H15  C11  C03  C04  180.00   0.0  0
 31K  CONST_30  H14  C09  C06  C04  180.00   0.0  0
 31K  CONST_31  H16  C14  C13  C12  180.00   0.0  0
 31K  Var_01    C15  N16  C18  C19   44.85  30.0  1
 31K  Var_02    C15  C21  O20  C19  -17.94  30.0  1
 31K  Var_03    C21  C15  N16  C18  -17.92  30.0  1
 31K  Var_04    O20  C19  C18  N16  -59.15  30.0  1
 31K  Var_05    C09  C06  O07  C08    0.14  30.0  2
 31K  Var_06    H17  C17  N16  C18   34.20  30.0  3
 31K  Var_07    H7   C01  C03  C04   63.07  30.0  2
 31K  Var_08    H11  C08  O07  C06   61.36  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
 31K  plan-1  C10  0.020
 31K  plan-1  C03  0.020
 31K  plan-1  C04  0.020
 31K  plan-1  O05  0.020
 31K  plan-1  C06  0.020
 31K  plan-1  O07  0.020
 31K  plan-1  C09  0.020
 31K  plan-1  C11  0.020
 31K  plan-1  C12  0.020
 31K  plan-1  H14  0.020
 31K  plan-1  H15  0.020
 31K  plan-1  C01  0.020
 31K  plan-2  C22  0.020
 31K  plan-2  C10  0.020
 31K  plan-2  C13  0.020
 31K  plan-2  C12  0.020
 31K  plan-2  C14  0.020
 31K  plan-2  C15  0.020
 31K  plan-2  N16  0.020
 31K  plan-2  O20  0.020
 31K  plan-2  C21  0.020
 31K  plan-2  H1   0.020
 31K  plan-2  H6   0.020
 31K  plan-2  H16  0.020

