# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 19:28:23 2022
#   Inital geometry file: a 95 line input string
#   Ligand name: 4-methanoyl-~{N}-[(4-methoxyphenyl)methyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CNC(=O)c2ccc(C=O)cc2)cc1
#
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
 V2W  V2W  4-methanoyl-~{N}-[(4-methoxyphenyl)methyl]benzamide  ligand  35  20  .  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_V2W
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
 V2W  C01  C  CH3   0  -0.435  -31.3098  -15.0624  -2.5407
 V2W  C03  C  CR6   0   0.371  -30.0060  -16.9094  -1.8259
 V2W  C04  C  CR16  0  -0.326  -29.7554  -18.2832  -1.9084
 V2W  C05  C  CR16  0  -0.275  -28.7450  -18.8529  -1.1604
 V2W  C06  C  CR6   0   0.093  -27.9528  -18.0801  -0.3086
 V2W  C07  C  CR16  0  -0.293  -28.2099  -16.7204  -0.2369
 V2W  C08  C  CR16  0  -0.368  -29.2258  -16.1267  -0.9811
 V2W  C09  C  CH2   0  -0.380  -26.8445  -18.7078   0.4950
 V2W  C11  C  C     0   0.535  -25.5446  -20.5385  -0.5269
 V2W  C12  C  CR6   0  -0.028  -24.4000  -20.8657  -1.4395
 V2W  C13  C  CR16  0  -0.253  -24.4592  -22.0584  -2.1547
 V2W  C14  C  CR16  0  -0.263  -23.4245  -22.4091  -3.0042
 V2W  C15  C  CR6   0  -0.015  -22.3102  -21.5849  -3.1316
 V2W  C16  C  CR16  0  -0.249  -22.2375  -20.4017  -2.3991
 V2W  C17  C  CR16  0  -0.274  -23.2773  -20.0446  -1.5610
 V2W  C18  C  C1    0   0.119  -21.2259  -21.9877  -4.0445
 V2W  N10  N  NH1   0  -0.631  -25.7840  -19.2300  -0.3423
 V2W  O02  O  O2    0  -0.467  -31.0095  -16.4418  -2.5915
 V2W  O19  O  O     0  -0.478  -26.1975  -21.4320  -0.0075
 V2W  H1   H  HCH3  0   0.258  -32.1412  -14.9010  -3.2226
 V2W  H2   H  HCH3  0   0.227  -31.6107  -14.7453  -1.5387
 V2W  H3   H  HCH3  0   0.227  -30.4661  -14.4472  -2.8649
 V2W  H4   H  HCR6  0   0.260  -30.3630  -18.8956  -2.5633
 V2W  H5   H  HCR6  0   0.252  -28.5733  -19.9204  -1.2367
 V2W  H6   H  HCR6  0   0.254  -27.6096  -16.0952   0.4140
 V2W  H7   H  HCR6  0   0.276  -29.3848  -15.0608  -0.8887
 V2W  H8   H  HCH2  0   0.270  -26.4194  -17.9714   1.1797
 V2W  H9   H  HCH2  0   0.267  -27.2247  -19.5272   1.1029
 V2W  H10  H  HCR6  0   0.269  -25.3185  -22.7075  -2.0550
 V2W  H11  H  HCR6  0   0.274  -23.4785  -23.3313  -3.5709
 V2W  H12  H  HCR6  0   0.273  -21.3675  -19.7632  -2.4800
 V2W  H13  H  HCR6  0   0.270  -23.1950  -19.1320  -0.9844
 V2W  H14  H  H     0   0.202  -21.3973  -22.9467  -4.5649
 V2W  H17  H  HNH1  0   0.408  -25.2812  -18.5580  -0.9001
 V2W  O1   O  O     0  -0.368  -20.2208  -21.3462  -4.2349

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
 V2W  C18  C15  single    1.474  0.020  1.474
 V2W  C15  C14  aromatic  1.392  0.020  1.392
 V2W  C15  C16  aromatic  1.393  0.020  1.393
 V2W  C14  C13  aromatic  1.384  0.020  1.384
 V2W  O02  C01  single    1.413  0.020  1.413
 V2W  O02  C03  single    1.346  0.020  1.346
 V2W  C16  C17  aromatic  1.382  0.020  1.382
 V2W  C13  C12  aromatic  1.392  0.020  1.392
 V2W  C04  C03  aromatic  1.399  0.020  1.399
 V2W  C04  C05  aromatic  1.380  0.020  1.380
 V2W  C03  C08  aromatic  1.391  0.020  1.391
 V2W  C17  C12  aromatic  1.396  0.020  1.396
 V2W  C12  C11  single    1.500  0.020  1.500
 V2W  C05  C06  aromatic  1.397  0.020  1.397
 V2W  C08  C07  aromatic  1.392  0.020  1.392
 V2W  C11  N10  single    1.343  0.020  1.343
 V2W  C11  O19  double    1.222  0.020  1.222
 V2W  C06  C07  aromatic  1.386  0.020  1.386
 V2W  C06  C09  single    1.506  0.020  1.506
 V2W  N10  C09  single    1.449  0.020  1.449
 V2W  C01  H1   single    0.970  0.020  1.090
 V2W  C01  H2   single    0.970  0.020  1.090
 V2W  C01  H3   single    0.970  0.020  1.090
 V2W  C04  H4   single    0.930  0.020  1.080
 V2W  C05  H5   single    0.930  0.020  1.080
 V2W  C07  H6   single    0.930  0.020  1.080
 V2W  C08  H7   single    0.930  0.020  1.080
 V2W  C09  H8   single    0.970  0.020  1.090
 V2W  C09  H9   single    0.970  0.020  1.090
 V2W  C13  H10  single    0.930  0.020  1.080
 V2W  C14  H11  single    0.930  0.020  1.080
 V2W  C16  H12  single    0.930  0.020  1.080
 V2W  C17  H13  single    0.930  0.020  1.080
 V2W  C18  H14  single    0.930  0.020  1.080
 V2W  N10  H17  single    0.860  0.020  1.020
 V2W  C18  O1   double    1.207  0.020  1.207

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
 V2W  H3   C01  H2   108.73  3.000
 V2W  H3   C01  H1   108.69  3.000
 V2W  H2   C01  H1   108.74  3.000
 V2W  H3   C01  O02  112.01  3.000
 V2W  H2   C01  O02  112.01  3.000
 V2W  H1   C01  O02  106.55  3.000
 V2W  O02  C03  C08  124.61  3.000
 V2W  C08  C03  C04  119.21  3.000
 V2W  O02  C03  C04  116.18  3.000
 V2W  H4   C04  C05  120.33  3.000
 V2W  H4   C04  C03  119.37  3.000
 V2W  C05  C04  C03  120.30  3.000
 V2W  H5   C05  C06  119.88  3.000
 V2W  H5   C05  C04  118.96  3.000
 V2W  C06  C05  C04  121.16  3.000
 V2W  C09  C06  C07  121.19  3.000
 V2W  C09  C06  C05  120.82  3.000
 V2W  C07  C06  C05  117.99  3.000
 V2W  H6   C07  C08  118.62  3.000
 V2W  H6   C07  C06  119.63  3.000
 V2W  C08  C07  C06  121.75  3.000
 V2W  H7   C08  C07  118.81  3.000
 V2W  H7   C08  C03  121.60  3.000
 V2W  C07  C08  C03  119.60  3.000
 V2W  H9   C09  H8   107.06  3.000
 V2W  H9   C09  N10  107.88  3.000
 V2W  H8   C09  N10  108.70  3.000
 V2W  H9   C09  C06  110.77  3.000
 V2W  H8   C09  C06  109.89  3.000
 V2W  N10  C09  C06  112.37  3.000
 V2W  O19  C11  N10  123.95  3.000
 V2W  O19  C11  C12  120.44  3.000
 V2W  N10  C11  C12  115.61  3.000
 V2W  C17  C12  C13  119.56  3.000
 V2W  C17  C12  C11  122.57  3.000
 V2W  C13  C12  C11  117.84  3.000
 V2W  H10  C13  C14  119.91  3.000
 V2W  H10  C13  C12  120.04  3.000
 V2W  C14  C13  C12  120.05  3.000
 V2W  H11  C14  C15  119.73  3.000
 V2W  H11  C14  C13  119.95  3.000
 V2W  C15  C14  C13  120.31  3.000
 V2W  C18  C15  C16  121.29  3.000
 V2W  C16  C15  C14  119.77  3.000
 V2W  C18  C15  C14  118.95  3.000
 V2W  H12  C16  C17  119.84  3.000
 V2W  H12  C16  C15  120.24  3.000
 V2W  C17  C16  C15  119.92  3.000
 V2W  H13  C17  C16  118.91  3.000
 V2W  H13  C17  C12  120.69  3.000
 V2W  C16  C17  C12  120.37  3.000
 V2W  O1   C18  H14  121.08  3.000
 V2W  O1   C18  C15  124.40  3.000
 V2W  H14  C18  C15  114.52  3.000
 V2W  H17  N10  C11  118.99  3.000
 V2W  H17  N10  C09  116.41  3.000
 V2W  C11  N10  C09  124.14  3.000
 V2W  C03  O02  C01  118.51  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
 V2W  CONST_01  C06  C05  C04  C03     0.00   0.0  0
 V2W  CONST_02  C06  C07  C08  C03     0.00   0.0  0
 V2W  CONST_03  C07  C08  C03  C04     0.00   0.0  0
 V2W  CONST_04  C07  C06  C05  C04     0.00   0.0  0
 V2W  CONST_05  C08  C03  C04  C05     0.00   0.0  0
 V2W  CONST_06  C08  C07  C06  C05     0.00   0.0  0
 V2W  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 V2W  CONST_08  C15  C16  C17  C12     0.00   0.0  0
 V2W  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 V2W  CONST_10  C16  C17  C12  C13     0.00   0.0  0
 V2W  CONST_11  C17  C16  C15  C14     0.00   0.0  0
 V2W  CONST_12  C17  C12  C13  C14     0.00   0.0  0
 V2W  CONST_13  C09  C06  C05  C04   180.00   0.0  0
 V2W  CONST_14  O02  C03  C04  C05   180.00   0.0  0
 V2W  CONST_15  O02  C03  C08  C07   180.00   0.0  0
 V2W  CONST_16  C09  C06  C07  C08   180.00   0.0  0
 V2W  CONST_17  C14  C13  C12  C11   180.00   0.0  0
 V2W  CONST_18  C16  C17  C12  C11   180.00   0.0  0
 V2W  CONST_19  C18  C15  C14  C13   180.00   0.0  0
 V2W  CONST_20  C18  C15  C16  C17   180.00   0.0  0
 V2W  CONST_21  H5   C05  C04  C03   180.00   0.0  0
 V2W  CONST_22  H6   C07  C08  C03   180.00   0.0  0
 V2W  CONST_23  H7   C08  C03  C04   180.00   0.0  0
 V2W  CONST_24  H4   C04  C05  C06   180.00   0.0  0
 V2W  CONST_25  H11  C14  C13  C12   180.00   0.0  0
 V2W  CONST_26  H12  C16  C17  C12   180.00   0.0  0
 V2W  CONST_27  H13  C17  C12  C13   180.00   0.0  0
 V2W  CONST_28  H10  C13  C14  C15   180.00   0.0  0
 V2W  CONST_29  C12  C11  N10  C09   180.00   0.0  0
 V2W  CONST_30  H17  N10  C11  C12     0.00   0.0  0
 V2W  CONST_31  O19  C11  N10  C09     0.00   0.0  0
 V2W  Var_01    C04  C03  O02  C01   179.65  30.0  2
 V2W  Var_02    N10  C09  C06  C05    65.31  30.0  2
 V2W  Var_03    N10  C11  C12  C13  -150.80  30.0  2
 V2W  Var_04    O1   C18  C15  C14   179.63  30.0  2
 V2W  Var_05    C11  N10  C09  C06  -109.09  30.0  1
 V2W  Var_06    H1   C01  O02  C03  -179.86  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
 V2W  plan-1  C03  0.020
 V2W  plan-1  C04  0.020
 V2W  plan-1  C05  0.020
 V2W  plan-1  C06  0.020
 V2W  plan-1  C07  0.020
 V2W  plan-1  C08  0.020
 V2W  plan-1  C09  0.020
 V2W  plan-1  O02  0.020
 V2W  plan-1  H4   0.020
 V2W  plan-1  H5   0.020
 V2W  plan-1  H6   0.020
 V2W  plan-1  H7   0.020
 V2W  plan-2  C11  0.020
 V2W  plan-2  C12  0.020
 V2W  plan-2  C13  0.020
 V2W  plan-2  C14  0.020
 V2W  plan-2  C15  0.020
 V2W  plan-2  C16  0.020
 V2W  plan-2  C17  0.020
 V2W  plan-2  C18  0.020
 V2W  plan-2  H10  0.020
 V2W  plan-2  H11  0.020
 V2W  plan-2  H12  0.020
 V2W  plan-2  H13  0.020
 V2W  plan-3  C09  0.020
 V2W  plan-3  C11  0.020
 V2W  plan-3  C12  0.020
 V2W  plan-3  N10  0.020
 V2W  plan-3  O19  0.020
 V2W  plan-3  H17  0.020
 V2W  plan-4  C15  0.020
 V2W  plan-4  C18  0.020
 V2W  plan-4  H14  0.020
 V2W  plan-4  O1   0.020

