# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 19:26:11 2022
#   Inital geometry file: a 77 line input string
#   Ligand name: 4-(3-methoxyazetidin-1-yl)carbonylbenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1CN(C1)C(=O)c2ccc(C=O)cc2
#
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
 V2Q  V2Q  4-(3-methoxyazetidin-1-yl)carbonylbenzaldehyde  ligand  29  16  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V2Q
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
 V2Q  C01  C  CH3   0  -0.410  24.8730  15.8210   1.1626
 V2Q  C03  C  C     0  -0.018  25.9023  17.7737   0.4139
 V2Q  C04  C  C     0  -0.274  26.4152  19.1741   0.7838
 V2Q  C07  C  CR6   0  -0.034  24.4733  21.2207  -1.7795
 V2Q  C08  C  CR16  0  -0.255  24.8710  21.9485  -2.9026
 V2Q  C09  C  CR16  0  -0.254  23.9535  22.2797  -3.8799
 V2Q  C10  C  CR6   0  -0.014  22.6168  21.9074  -3.7338
 V2Q  C11  C  CR16  0  -0.265  22.2167  21.1969  -2.6074
 V2Q  C12  C  CR16  0  -0.249  23.1409  20.8486  -1.6345
 V2Q  C13  C  C1    0   0.119  21.6078  22.2654  -4.7464
 V2Q  C15  C  C     0  -0.280  24.8631  18.4505  -0.5166
 V2Q  N05  N  N     0  -0.462  25.4398  19.7392  -0.1363
 V2Q  O02  O  O2    0  -0.476  25.3989  17.0812   1.5078
 V2Q  O14  O  O     0  -0.473  26.3245  21.7810  -0.4101
 V2Q  H1   H  HCH3  0   0.239  24.5363  15.3393   2.0792
 V2Q  H2   H  HCH3  0   0.213  24.0169  15.8992   0.4828
 V2Q  H3   H  HCH3  0   0.211  25.6259  15.1811   0.6886
 V2Q  H4   H  H     0   0.244  26.6338  17.1731  -0.1396
 V2Q  H5   H  H     0   0.257  27.4516  19.3833   0.5155
 V2Q  H6   H  H     0   0.254  26.2503  19.4540   1.8264
 V2Q  H7   H  HCR6  0   0.269  25.9043  22.2505  -3.0105
 V2Q  H8   H  HCR6  0   0.270  24.2705  22.8346  -4.7534
 V2Q  H9   H  HCR6  0   0.275  21.1763  20.9187  -2.4859
 V2Q  H10  H  HCR6  0   0.276  22.8076  20.3155  -0.7541
 V2Q  H11  H  H     0   0.201  20.5851  21.9164  -4.5179
 V2Q  H14  H  H     0   0.258  23.8275  18.3148  -0.1989
 V2Q  H15  H  H     0   0.260  24.9488  18.2199  -1.5790
 V2Q  O1   O  O     0  -0.369  21.8425  22.8905  -5.7525
 V2Q  C06  C  C     0   0.488  25.4924  20.9394  -0.7219

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
 V2Q  C13  C10  single    1.474  0.020  1.474
 V2Q  C10  C09  aromatic  1.395  0.020  1.395
 V2Q  C10  C11  aromatic  1.391  0.020  1.391
 V2Q  C09  C08  aromatic  1.381  0.020  1.381
 V2Q  C11  C12  aromatic  1.386  0.020  1.386
 V2Q  C08  C07  aromatic  1.396  0.020  1.396
 V2Q  C12  C07  aromatic  1.391  0.020  1.391
 V2Q  C07  C06  single    1.495  0.020  1.495
 V2Q  C15  N05  single    1.462  0.020  1.462
 V2Q  C15  C03  single    1.550  0.020  1.550
 V2Q  C06  N05  single    1.336  0.020  1.336
 V2Q  C06  O14  double    1.224  0.020  1.224
 V2Q  N05  C04  single    1.455  0.020  1.455
 V2Q  C03  C04  single    1.537  0.020  1.537
 V2Q  C03  O02  single    1.389  0.020  1.389
 V2Q  C01  O02  single    1.408  0.020  1.408
 V2Q  C01  H1   single    0.970  0.020  1.090
 V2Q  C01  H2   single    0.970  0.020  1.090
 V2Q  C01  H3   single    0.970  0.020  1.090
 V2Q  C03  H4   single    0.970  0.020  1.090
 V2Q  C04  H5   single    0.970  0.020  1.090
 V2Q  C04  H6   single    0.970  0.020  1.090
 V2Q  C08  H7   single    0.930  0.020  1.080
 V2Q  C09  H8   single    0.930  0.020  1.080
 V2Q  C11  H9   single    0.930  0.020  1.080
 V2Q  C12  H10  single    0.930  0.020  1.080
 V2Q  C13  H11  single    0.930  0.020  1.080
 V2Q  C15  H14  single    0.970  0.020  1.090
 V2Q  C15  H15  single    0.970  0.020  1.090
 V2Q  C13  O1   double    1.208  0.020  1.208

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
 V2Q  H3   C01  H2   108.06  3.000
 V2Q  H3   C01  H1   108.56  3.000
 V2Q  H2   C01  H1   108.19  3.000
 V2Q  H3   C01  O02  111.83  3.000
 V2Q  H2   C01  O02  112.32  3.000
 V2Q  H1   C01  O02  107.76  3.000
 V2Q  H4   C03  O02  111.49  3.000
 V2Q  H4   C03  C15  112.54  3.000
 V2Q  O02  C03  C15  116.57  3.000
 V2Q  H4   C03  C04  113.46  3.000
 V2Q  O02  C03  C04  112.69  3.000
 V2Q  C15  C03  C04   88.30  3.000
 V2Q  H6   C04  H5   109.22  3.000
 V2Q  H6   C04  N05  113.76  3.000
 V2Q  H5   C04  N05  114.01  3.000
 V2Q  H6   C04  C03  114.39  3.000
 V2Q  H5   C04  C03  115.64  3.000
 V2Q  N05  C04  C03   88.74  3.000
 V2Q  C12  C07  C08  119.75  3.000
 V2Q  C12  C07  C06  121.92  3.000
 V2Q  C08  C07  C06  118.22  3.000
 V2Q  H7   C08  C09  119.81  3.000
 V2Q  H7   C08  C07  119.85  3.000
 V2Q  C09  C08  C07  120.34  3.000
 V2Q  H8   C09  C10  120.13  3.000
 V2Q  H8   C09  C08  119.97  3.000
 V2Q  C10  C09  C08  119.90  3.000
 V2Q  C13  C10  C11  118.93  3.000
 V2Q  C11  C10  C09  119.79  3.000
 V2Q  C13  C10  C09  121.28  3.000
 V2Q  H9   C11  C12  119.79  3.000
 V2Q  H9   C11  C10  119.88  3.000
 V2Q  C12  C11  C10  120.33  3.000
 V2Q  H10  C12  C11  119.31  3.000
 V2Q  H10  C12  C07  120.78  3.000
 V2Q  C11  C12  C07  119.88  3.000
 V2Q  O1   C13  H11  121.06  3.000
 V2Q  O1   C13  C10  124.42  3.000
 V2Q  H11  C13  C10  114.53  3.000
 V2Q  H15  C15  H14  109.37  3.000
 V2Q  H15  C15  N05  114.13  3.000
 V2Q  H14  C15  N05  114.08  3.000
 V2Q  H15  C15  C03  116.08  3.000
 V2Q  H14  C15  C03  114.01  3.000
 V2Q  N05  C15  C03   87.96  3.000
 V2Q  C15  N05  C06  133.87  3.000
 V2Q  C06  N05  C04  126.83  3.000
 V2Q  C15  N05  C04   94.97  3.000
 V2Q  C03  O02  C01  112.85  3.000
 V2Q  O14  C06  N05  122.19  3.000
 V2Q  O14  C06  C07  120.94  3.000
 V2Q  N05  C06  C07  116.87  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
 V2Q  CONST_01  C10  C09  C08  C07     0.00   0.0  0
 V2Q  CONST_02  C10  C11  C12  C07     0.00   0.0  0
 V2Q  CONST_03  C11  C10  C09  C08     0.00   0.0  0
 V2Q  CONST_04  C11  C12  C07  C08     0.00   0.0  0
 V2Q  CONST_05  C12  C11  C10  C09     0.00   0.0  0
 V2Q  CONST_06  C12  C07  C08  C09     0.00   0.0  0
 V2Q  CONST_07  C09  C08  C07  C06   180.00   0.0  0
 V2Q  CONST_08  C11  C12  C07  C06   180.00   0.0  0
 V2Q  CONST_09  C13  C10  C09  C08   180.00   0.0  0
 V2Q  CONST_10  C13  C10  C11  C12   180.00   0.0  0
 V2Q  CONST_11  C07  C06  N05  C04   180.00   0.0  0
 V2Q  CONST_13  H8   C09  C08  C07   180.00   0.0  0
 V2Q  CONST_14  H9   C11  C12  C07   180.00   0.0  0
 V2Q  CONST_15  H10  C12  C07  C08   180.00   0.0  0
 V2Q  CONST_16  H7   C08  C09  C10   180.00   0.0  0
 V2Q  CONST_17  O14  C06  N05  C04     0.00   0.0  0
 V2Q  Var_01    C04  N05  C15  C03    -1.58  30.0  1
 V2Q  Var_02    N05  C06  C07  C08  -141.85  30.0  2
 V2Q  Var_03    O1   C13  C10  C09    -0.09  30.0  2
 V2Q  Var_04    H1   C01  O02  C03   178.04  30.0  3

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
 V2Q  chir_01  C03  C15  C04  O02  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
 V2Q  plan-1  C07  0.020
 V2Q  plan-1  C08  0.020
 V2Q  plan-1  C09  0.020
 V2Q  plan-1  C10  0.020
 V2Q  plan-1  C11  0.020
 V2Q  plan-1  C12  0.020
 V2Q  plan-1  C13  0.020
 V2Q  plan-1  H7   0.020
 V2Q  plan-1  H8   0.020
 V2Q  plan-1  H9   0.020
 V2Q  plan-1  H10  0.020
 V2Q  plan-1  C06  0.020
 V2Q  plan-2  C04  0.020
 V2Q  plan-2  C07  0.020
 V2Q  plan-2  C15  0.020
 V2Q  plan-2  N05  0.020
 V2Q  plan-2  O14  0.020
 V2Q  plan-2  C06  0.020
 V2Q  plan-3  C10  0.020
 V2Q  plan-3  C13  0.020
 V2Q  plan-3  H11  0.020
 V2Q  plan-3  O1   0.020

