# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 20:32:57 2022
#   Inital geometry file: a 77 line input string
#   Ligand name: 4-morpholin-4-ylcarbonylbenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=Cc1ccc(cc1)C(=O)N2CCOCC2
#
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
 V32  V32  4-morpholin-4-ylcarbonylbenzaldehyde  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 GRAND
;

data_comp_V32
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
 V32  C01  C  C1    0   0.118  -21.4489  -21.4623  -4.2142
 V32  C02  C  CR6   0  -0.015  -22.5506  -21.3033  -3.2500
 V32  C03  C  CR16  0  -0.256  -23.7178  -22.0600  -3.3541
 V32  C04  C  CR16  0  -0.254  -24.7209  -21.9126  -2.4162
 V32  C05  C  CR6   0  -0.072  -24.5825  -20.9896  -1.3796
 V32  C06  C  C     0   0.522  -25.6292  -20.9442  -0.3071
 V32  C08  C  CH2   0  -0.329  -27.0485  -19.5980   1.1453
 V32  C09  C  CH2   0  -0.183  -28.4001  -19.0895   0.6775
 V32  C11  C  CH2   0  -0.174  -27.4446  -18.0638  -1.1767
 V32  C12  C  CH2   0  -0.330  -26.0499  -18.5367  -0.7939
 V32  C14  C  CR16  0  -0.237  -23.4213  -20.2308  -1.2778
 V32  C15  C  CR16  0  -0.264  -22.4078  -20.3917  -2.2088
 V32  N07  N  NT    0  -0.461  -26.1494  -19.7436   0.0115
 V32  O10  O  O2    0  -0.475  -28.2681  -17.8885  -0.0486
 V32  O13  O  O     0  -0.473  -25.9319  -21.9854   0.2588
 V32  H1   H  H     0   0.200  -20.5889  -20.7911  -4.0416
 V32  H4   H  HCR6  0   0.270  -23.8353  -22.7697  -4.1628
 V32  H5   H  HCR6  0   0.270  -25.6199  -22.5107  -2.4897
 V32  H6   H  HCH2  0   0.270  -27.1593  -20.5515   1.6550
 V32  H7   H  HCH2  0   0.253  -26.6050  -18.8872   1.8497
 V32  H8   H  HCH2  0   0.244  -29.0387  -18.8851   1.5379
 V32  H9   H  HCH2  0   0.210  -28.8886  -19.8609   0.0656
 V32  H10  H  HCH2  0   0.246  -27.3762  -17.1020  -1.6870
 V32  H11  H  HCH2  0   0.209  -27.8907  -18.7873  -1.8739
 V32  H12  H  HCH2  0   0.277  -25.4820  -18.7211  -1.7023
 V32  H13  H  HCH2  0   0.253  -25.5307  -17.7605  -0.2238
 V32  H14  H  HCR6  0   0.277  -23.2981  -19.5220  -0.4684
 V32  H15  H  HCR6  0   0.274  -21.4984  -19.8084  -2.1231
 V32  O1   O  O     0  -0.370  -21.4490  -22.2550  -5.1254

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
 V32  C01  C02  single    1.473  0.020  1.473
 V32  C03  C02  aromatic  1.395  0.020  1.395
 V32  C03  C04  aromatic  1.381  0.020  1.381
 V32  C02  C15  aromatic  1.391  0.020  1.391
 V32  C04  C05  aromatic  1.395  0.020  1.395
 V32  C15  C14  aromatic  1.386  0.020  1.386
 V32  C11  C12  single    1.522  0.020  1.522
 V32  C11  O10  single    1.408  0.020  1.408
 V32  C05  C14  aromatic  1.391  0.020  1.391
 V32  C05  C06  single    1.499  0.020  1.499
 V32  C12  N07  single    1.454  0.020  1.454
 V32  O10  C09  single    1.410  0.020  1.410
 V32  C06  N07  single    1.347  0.020  1.347
 V32  C06  O13  double    1.223  0.020  1.223
 V32  N07  C08  single    1.454  0.020  1.454
 V32  C09  C08  single    1.518  0.020  1.518
 V32  C01  H1   single    0.930  0.020  1.080
 V32  C03  H4   single    0.930  0.020  1.080
 V32  C04  H5   single    0.930  0.020  1.080
 V32  C08  H6   single    0.970  0.020  1.090
 V32  C08  H7   single    0.970  0.020  1.090
 V32  C09  H8   single    0.970  0.020  1.090
 V32  C09  H9   single    0.970  0.020  1.090
 V32  C11  H10  single    0.970  0.020  1.090
 V32  C11  H11  single    0.970  0.020  1.090
 V32  C12  H12  single    0.970  0.020  1.090
 V32  C12  H13  single    0.970  0.020  1.090
 V32  C14  H14  single    0.930  0.020  1.080
 V32  C15  H15  single    0.930  0.020  1.080
 V32  C01  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
 V32  O1   C01  H1   121.12  3.000
 V32  O1   C01  C02  124.39  3.000
 V32  H1   C01  C02  114.50  3.000
 V32  C15  C02  C03  119.82  3.000
 V32  C15  C02  C01  118.94  3.000
 V32  C03  C02  C01  121.24  3.000
 V32  H4   C03  C04  119.90  3.000
 V32  H4   C03  C02  120.16  3.000
 V32  C04  C03  C02  119.94  3.000
 V32  H5   C04  C05  119.91  3.000
 V32  H5   C04  C03  119.88  3.000
 V32  C05  C04  C03  120.21  3.000
 V32  C14  C05  C06  120.93  3.000
 V32  C06  C05  C04  118.84  3.000
 V32  C14  C05  C04  119.89  3.000
 V32  O13  C06  N07  123.63  3.000
 V32  O13  C06  C05  118.55  3.000
 V32  N07  C06  C05  117.77  3.000
 V32  H7   C08  H6   108.01  3.000
 V32  H7   C08  N07  108.43  3.000
 V32  H6   C08  N07  109.93  3.000
 V32  H7   C08  C09  109.97  3.000
 V32  H6   C08  C09  110.35  3.000
 V32  N07  C08  C09  110.11  3.000
 V32  H9   C09  H8   108.09  3.000
 V32  H9   C09  O10  110.66  3.000
 V32  H8   C09  O10  107.55  3.000
 V32  H9   C09  C08  109.40  3.000
 V32  H8   C09  C08  109.94  3.000
 V32  O10  C09  C08  111.14  3.000
 V32  H11  C11  H10  108.00  3.000
 V32  H11  C11  O10  110.66  3.000
 V32  H10  C11  O10  107.56  3.000
 V32  H11  C11  C12  109.09  3.000
 V32  H10  C11  C12  109.52  3.000
 V32  O10  C11  C12  111.92  3.000
 V32  H13  C12  H12  107.93  3.000
 V32  H13  C12  N07  109.43  3.000
 V32  H12  C12  N07  110.97  3.000
 V32  H13  C12  C11  110.21  3.000
 V32  H12  C12  C11  108.74  3.000
 V32  N07  C12  C11  109.54  3.000
 V32  H14  C14  C15  119.67  3.000
 V32  H14  C14  C05  120.45  3.000
 V32  C15  C14  C05  119.88  3.000
 V32  H15  C15  C14  119.88  3.000
 V32  H15  C15  C02  119.87  3.000
 V32  C14  C15  C02  120.26  3.000
 V32  C12  N07  C08  113.02  3.000
 V32  C08  N07  C06  120.83  3.000
 V32  C12  N07  C06  125.61  3.000
 V32  C11  O10  C09  111.19  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
 V32  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 V32  CONST_02  C05  C14  C15  C02     0.00   0.0  0
 V32  CONST_03  C14  C15  C02  C03     0.00   0.0  0
 V32  CONST_04  C14  C05  C04  C03     0.00   0.0  0
 V32  CONST_05  C15  C02  C03  C04     0.00   0.0  0
 V32  CONST_06  C15  C14  C05  C04     0.00   0.0  0
 V32  CONST_07  C04  C03  C02  C01   180.00   0.0  0
 V32  CONST_08  C14  C15  C02  C01   180.00   0.0  0
 V32  CONST_09  C06  C05  C04  C03   180.00   0.0  0
 V32  CONST_10  C15  C14  C05  C06   180.00   0.0  0
 V32  CONST_12  C08  N07  C06  C05   180.00   0.0  0
 V32  CONST_13  H5   C04  C03  C02   180.00   0.0  0
 V32  CONST_14  H14  C14  C15  C02   180.00   0.0  0
 V32  CONST_15  H15  C15  C02  C03   180.00   0.0  0
 V32  CONST_16  H4   C03  C04  C05   180.00   0.0  0
 V32  CONST_17  O13  C06  N07  C08     0.00   0.0  0
 V32  CONST_18  O13  C06  N07  C12   180.00   0.0  0
 V32  Var_01    C11  C12  N07  C08   -52.13  30.0  1
 V32  Var_02    C12  C11  O10  C09   -59.16  30.0  1
 V32  Var_03    C12  N07  C08  C09    52.83  30.0  1
 V32  Var_04    O10  C11  C12  N07    54.69  30.0  1
 V32  Var_05    O10  C09  C08  N07   -55.33  30.0  1
 V32  Var_06    N07  C06  C05  C04  -130.43  30.0  2
 V32  Var_07    H8   C09  O10  C11   179.52  30.0  1
 V32  Var_08    O1   C01  C02  C03    -1.78  30.0  2

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
 V32  plan-1  C01  0.020
 V32  plan-1  C02  0.020
 V32  plan-1  C03  0.020
 V32  plan-1  C04  0.020
 V32  plan-1  C05  0.020
 V32  plan-1  C06  0.020
 V32  plan-1  C14  0.020
 V32  plan-1  C15  0.020
 V32  plan-1  H4   0.020
 V32  plan-1  H5   0.020
 V32  plan-1  H14  0.020
 V32  plan-1  H15  0.020
 V32  plan-2  C05  0.020
 V32  plan-2  C06  0.020
 V32  plan-2  C08  0.020
 V32  plan-2  C12  0.020
 V32  plan-2  N07  0.020
 V32  plan-2  O13  0.020
 V32  plan-3  C01  0.020
 V32  plan-3  C02  0.020
 V32  plan-3  H1   0.020
 V32  plan-3  O1   0.020

