# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 18:53:50 2022
#   Inital geometry file: a 79 line input string
#   Ligand name: 4-methanoyl-~{N}-(1-methylpyrazol-3-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccc(NC(=O)c2ccc(C=O)cc2)n1
#
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
 V2T  V2T  4-methanoyl-~{N}-(1-methylpyrazol-3-yl)benzamide  ligand  28  17  .  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_V2T
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
 V2T  C01  C  CH3   0  -0.515  -26.6292  -24.9373   4.3841
 V2T  C03  C  CR15  0   0.054  -27.2298  -22.6404   3.6154
 V2T  C04  C  CR15  0  -0.521  -26.8543  -21.8389   2.5602
 V2T  C05  C  CR5   0   0.494  -25.9315  -22.6351   1.8586
 V2T  C07  C  C     0   0.521  -25.2279  -21.2370  -0.0189
 V2T  C08  C  CR6   0  -0.036  -24.3766  -21.2439  -1.2497
 V2T  C09  C  CR16  0  -0.275  -24.1606  -22.3981  -2.0051
 V2T  C10  C  CR16  0  -0.246  -23.3893  -22.3471  -3.1511
 V2T  C11  C  CR6   0  -0.015  -22.8191  -21.1411  -3.5528
 V2T  C12  C  CR16  0  -0.263  -23.0399  -19.9886  -2.8046
 V2T  C13  C  CR16  0  -0.249  -23.8239  -20.0357  -1.6649
 V2T  C14  C  C1    0   0.120  -21.9835  -21.0577  -4.7646
 V2T  N02  N  NR5   0  -0.258  -26.5601  -23.7951   3.5024
 V2T  N06  N  NH1   0  -0.725  -25.2078  -22.3818   0.6989
 V2T  N16  N  N     0  -0.331  -25.7617  -23.8104   2.4365
 V2T  O15  O  O     0  -0.451  -25.8736  -20.2530   0.2959
 V2T  H1   H  HCH3  0   0.267  -25.9726  -25.7098   3.9965
 V2T  H2   H  HCH3  0   0.259  -26.3063  -24.6687   5.3883
 V2T  H3   H  HCH3  0   0.259  -27.6446  -25.3265   4.4295
 V2T  H4   H  HCR5  0   0.290  -27.9204  -22.4592   4.4235
 V2T  H5   H  HCR5  0   0.272  -27.1967  -20.8447   2.3432
 V2T  H6   H  HCR6  0   0.273  -24.6126  -23.3407  -1.7227
 V2T  H7   H  HCR6  0   0.274  -23.2358  -23.2442  -3.7365
 V2T  H8   H  HCR6  0   0.276  -22.5980  -19.0495  -3.1165
 V2T  H9   H  HCR6  0   0.271  -23.9954  -19.1352  -1.0910
 V2T  H10  H  H     0   0.202  -21.5947  -20.0477  -4.9841
 V2T  H13  H  HNH1  0   0.418  -24.5774  -23.1211   0.4248
 V2T  O1   O  O     0  -0.366  -21.7252  -21.9958  -5.4792

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
 V2T  C14  C11  single    1.474  0.020  1.474
 V2T  C11  C10  aromatic  1.393  0.020  1.393
 V2T  C11  C12  aromatic  1.392  0.020  1.392
 V2T  C10  C09  aromatic  1.382  0.020  1.382
 V2T  C12  C13  aromatic  1.384  0.020  1.384
 V2T  C09  C08  aromatic  1.396  0.020  1.396
 V2T  C13  C08  aromatic  1.392  0.020  1.392
 V2T  C08  C07  single    1.497  0.020  1.497
 V2T  C07  O15  double    1.218  0.020  1.218
 V2T  C07  N06  single    1.351  0.020  1.351
 V2T  N06  C05  single    1.390  0.020  1.390
 V2T  C05  C04  aromatic  1.406  0.020  1.406
 V2T  C05  N16  aromatic  1.321  0.020  1.321
 V2T  C04  C03  aromatic  1.377  0.020  1.377
 V2T  N16  N02  aromatic  1.332  0.020  1.332
 V2T  C03  N02  aromatic  1.340  0.020  1.340
 V2T  N02  C01  single    1.445  0.020  1.445
 V2T  C01  H1   single    0.970  0.020  1.090
 V2T  C01  H2   single    0.970  0.020  1.090
 V2T  C01  H3   single    0.970  0.020  1.090
 V2T  C03  H4   single    0.930  0.020  1.080
 V2T  C04  H5   single    0.930  0.020  1.080
 V2T  C09  H6   single    0.930  0.020  1.080
 V2T  C10  H7   single    0.930  0.020  1.080
 V2T  C12  H8   single    0.930  0.020  1.080
 V2T  C13  H9   single    0.930  0.020  1.080
 V2T  C14  H10  single    0.930  0.020  1.080
 V2T  N06  H13  single    0.860  0.020  1.020
 V2T  O1   C14  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
 V2T  H3   C01  H2   109.06  3.000
 V2T  H3   C01  H1   108.95  3.000
 V2T  H2   C01  H1   109.00  3.000
 V2T  H3   C01  N02  110.66  3.000
 V2T  H2   C01  N02  110.72  3.000
 V2T  H1   C01  N02  108.41  3.000
 V2T  H4   C03  N02  121.89  3.000
 V2T  H4   C03  C04  130.61  3.000
 V2T  N02  C03  C04  107.50  3.000
 V2T  H5   C04  C05  129.25  3.000
 V2T  H5   C04  C03  127.36  3.000
 V2T  C05  C04  C03  103.39  3.000
 V2T  N16  C05  N06  117.40  3.000
 V2T  N16  C05  C04  111.71  3.000
 V2T  N06  C05  C04  130.89  3.000
 V2T  O15  C07  N06  123.70  3.000
 V2T  N06  C07  C08  115.12  3.000
 V2T  O15  C07  C08  121.18  3.000
 V2T  C13  C08  C09  119.65  3.000
 V2T  C13  C08  C07  117.86  3.000
 V2T  C09  C08  C07  122.46  3.000
 V2T  H6   C09  C10  118.77  3.000
 V2T  H6   C09  C08  120.92  3.000
 V2T  C10  C09  C08  120.29  3.000
 V2T  H7   C10  C11  120.24  3.000
 V2T  H7   C10  C09  119.81  3.000
 V2T  C11  C10  C09  119.96  3.000
 V2T  C14  C11  C12  119.01  3.000
 V2T  C12  C11  C10  119.80  3.000
 V2T  C14  C11  C10  121.19  3.000
 V2T  H8   C12  C13  119.83  3.000
 V2T  H8   C12  C11  119.88  3.000
 V2T  C13  C12  C11  120.29  3.000
 V2T  H9   C13  C12  119.90  3.000
 V2T  H9   C13  C08  120.09  3.000
 V2T  C12  C13  C08  120.00  3.000
 V2T  O1   C14  H10  121.18  3.000
 V2T  O1   C14  C11  124.32  3.000
 V2T  H10  C14  C11  114.50  3.000
 V2T  N16  N02  C03  112.15  3.000
 V2T  C03  N02  C01  127.31  3.000
 V2T  N16  N02  C01  120.54  3.000
 V2T  H13  N06  C07  119.05  3.000
 V2T  H13  N06  C05  114.71  3.000
 V2T  C07  N06  C05  126.14  3.000
 V2T  N02  N16  C05  105.25  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
 V2T  CONST_01  N16  C05  C04  C03     0.00   0.0  0
 V2T  CONST_02  C05  N16  N02  C03     0.00   0.0  0
 V2T  CONST_03  N02  N16  C05  C04     0.00   0.0  0
 V2T  CONST_04  N16  N02  C03  C04     0.00   0.0  0
 V2T  CONST_05  N02  C03  C04  C05     0.00   0.0  0
 V2T  CONST_06  C11  C10  C09  C08     0.00   0.0  0
 V2T  CONST_07  C11  C12  C13  C08     0.00   0.0  0
 V2T  CONST_08  C12  C11  C10  C09     0.00   0.0  0
 V2T  CONST_09  C12  C13  C08  C09     0.00   0.0  0
 V2T  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 V2T  CONST_11  C13  C08  C09  C10     0.00   0.0  0
 V2T  CONST_12  C05  N16  N02  C01   180.00   0.0  0
 V2T  CONST_13  C04  C03  N02  C01   180.00   0.0  0
 V2T  CONST_14  N06  C05  C04  C03   180.00   0.0  0
 V2T  CONST_15  C10  C09  C08  C07   180.00   0.0  0
 V2T  CONST_16  C12  C13  C08  C07   180.00   0.0  0
 V2T  CONST_17  C14  C11  C10  C09   180.00   0.0  0
 V2T  CONST_18  C14  C11  C12  C13   180.00   0.0  0
 V2T  CONST_19  N06  C05  N16  N02   180.00   0.0  0
 V2T  CONST_20  H4   C03  C04  C05   180.00   0.0  0
 V2T  CONST_21  H7   C10  C09  C08   180.00   0.0  0
 V2T  CONST_22  H8   C12  C13  C08   180.00   0.0  0
 V2T  CONST_23  H9   C13  C08  C09   180.00   0.0  0
 V2T  CONST_24  H6   C09  C10  C11   180.00   0.0  0
 V2T  CONST_25  H5   C04  C03  N02   180.00   0.0  0
 V2T  CONST_26  C08  C07  N06  C05   180.00   0.0  0
 V2T  CONST_27  C07  N06  C05  C04     0.00   0.0  0
 V2T  CONST_28  N16  C05  N06  C07   180.00   0.0  0
 V2T  CONST_29  H13  N06  C05  C04   180.00   0.0  0
 V2T  CONST_30  O15  C07  N06  C05     0.00   0.0  0
 V2T  Var_01    O15  C07  C08  C09  -147.91  30.0  2
 V2T  Var_02    O1   C14  C11  C10    -0.52  30.0  2
 V2T  Var_03    H1   C01  N02  C03   179.12  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
 V2T  plan-1  C01  0.020
 V2T  plan-1  C03  0.020
 V2T  plan-1  C04  0.020
 V2T  plan-1  C05  0.020
 V2T  plan-1  N02  0.020
 V2T  plan-1  N06  0.020
 V2T  plan-1  N16  0.020
 V2T  plan-1  H4   0.020
 V2T  plan-1  H5   0.020
 V2T  plan-2  C07  0.020
 V2T  plan-2  C08  0.020
 V2T  plan-2  C09  0.020
 V2T  plan-2  C10  0.020
 V2T  plan-2  C11  0.020
 V2T  plan-2  C12  0.020
 V2T  plan-2  C13  0.020
 V2T  plan-2  C14  0.020
 V2T  plan-2  H6   0.020
 V2T  plan-2  H7   0.020
 V2T  plan-2  H8   0.020
 V2T  plan-2  H9   0.020
 V2T  plan-3  C05  0.020
 V2T  plan-3  C07  0.020
 V2T  plan-3  C08  0.020
 V2T  plan-3  N06  0.020
 V2T  plan-3  O15  0.020
 V2T  plan-3  H13  0.020
 V2T  plan-4  C11  0.020
 V2T  plan-4  C14  0.020
 V2T  plan-4  H10  0.020
 V2T  plan-4  O1   0.020

