# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 09:14:29 2021
#   Inital geometry file: a 64 line input string
#   Ligand name: 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(C)c(CC(N)=O)c1C
#
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
 W1V  W1V  2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide  ligand  25  12  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_W1V
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
 W1V  N1   N  NR5   0  -0.317  -1.5765  14.7994   1.1049
 W1V  C4   C  CH3   0  -0.745  -1.6958  14.5253  -1.3631
 W1V  C5   C  CR5   0  -0.243  -3.5352  15.3367   0.3037
 W1V  C6   C  CH2   0  -0.680  -4.6958  15.6120  -0.5881
 W1V  C7   C  C     0   0.521  -5.7612  14.5294  -0.6957
 W1V  O    O  O     0  -0.510  -6.7882  14.7331  -1.3299
 W1V  N2   N  NH2   0  -0.797  -5.4983  13.3723  -0.0784
 W1V  C1   C  CR5   0   0.262  -3.4841  15.4894   1.7062
 W1V  C    C  CH3   0  -0.743  -4.5815  15.9424   2.6056
 W1V  C3   C  CR5   0   0.419  -2.2758  14.8843  -0.0435
 W1V  N    N  N     0  -0.313  -2.2944  15.1597   2.1717
 W1V  C2   C  CH3   0  -0.524  -0.2134  14.3529   1.2532
 W1V  H1   H  HCH3  0   0.258  -0.8343  15.1473  -1.6124
 W1V  H2   H  HCH3  0   0.260  -1.3659  13.4852  -1.3882
 W1V  H3   H  HCH3  0   0.262  -2.4347  14.6551  -2.1513
 W1V  H4   H  HCH2  0   0.286  -4.3585  15.8127  -1.6089
 W1V  H5   H  HCH2  0   0.280  -5.2098  16.5240  -0.2727
 W1V  H6   H  HNH2  0   0.399  -6.1480  12.6054  -0.1366
 W1V  H7   H  HNH2  0   0.413  -4.6402  13.2253   0.4249
 W1V  H8   H  HCH3  0   0.250  -4.2284  16.0440   3.6305
 W1V  H9   H  HCH3  0   0.245  -4.9839  16.9068   2.2903
 W1V  H10  H  HCH3  0   0.241  -5.4129  15.2344   2.6066
 W1V  H11  H  HCH3  0   0.270   0.0728  14.4701   2.2939
 W1V  H12  H  HCH3  0   0.254  -0.1107  13.3039   0.9761
 W1V  H13  H  HCH3  0   0.253   0.4606  14.9455   0.6360

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
 W1V  C4  C3   single    1.485  0.020  1.485
 W1V  O   C7   double    1.224  0.020  1.224
 W1V  C6  C7   single    1.523  0.020  1.523
 W1V  C6  C5   single    1.489  0.020  1.489
 W1V  C7  N2   single    1.338  0.020  1.338
 W1V  C3  C5   aromatic  1.383  0.020  1.383
 W1V  C3  N1   aromatic  1.347  0.020  1.347
 W1V  C5  C1   aromatic  1.412  0.020  1.412
 W1V  N1  C2   single    1.442  0.020  1.442
 W1V  N1  N    aromatic  1.335  0.020  1.335
 W1V  C1  N    aromatic  1.319  0.020  1.319
 W1V  C1  C    single    1.489  0.020  1.489
 W1V  C4  H1   single    0.970  0.020  1.090
 W1V  C4  H2   single    0.970  0.020  1.090
 W1V  C4  H3   single    0.970  0.020  1.090
 W1V  C6  H4   single    0.970  0.020  1.090
 W1V  C6  H5   single    0.970  0.020  1.090
 W1V  N2  H6   single    0.860  0.020  1.020
 W1V  N2  H7   single    0.860  0.020  1.020
 W1V  C   H8   single    0.970  0.020  1.090
 W1V  C   H9   single    0.970  0.020  1.090
 W1V  C   H10  single    0.970  0.020  1.090
 W1V  C2  H11  single    0.970  0.020  1.090
 W1V  C2  H12  single    0.970  0.020  1.090
 W1V  C2  H13  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
 W1V  C2   N1  N    120.63  3.000
 W1V  N    N1  C3   112.64  3.000
 W1V  C2   N1  C3   126.71  3.000
 W1V  H3   C4  H2   107.60  3.000
 W1V  H3   C4  H1   107.60  3.000
 W1V  H2   C4  H1   107.42  3.000
 W1V  H3   C4  C3   110.46  3.000
 W1V  H2   C4  C3   111.64  3.000
 W1V  H1   C4  C3   111.92  3.000
 W1V  C3   C5  C1   104.59  3.000
 W1V  C1   C5  C6   127.09  3.000
 W1V  C3   C5  C6   128.32  3.000
 W1V  H5   C6  H4   105.14  3.000
 W1V  H5   C6  C7   106.53  3.000
 W1V  H4   C6  C7   106.28  3.000
 W1V  H5   C6  C5   110.35  3.000
 W1V  H4   C6  C5   110.64  3.000
 W1V  C7   C6  C5   117.14  3.000
 W1V  N2   C7  O    123.23  3.000
 W1V  N2   C7  C6   116.42  3.000
 W1V  O    C7  C6   120.35  3.000
 W1V  H7   N2  H6   117.92  3.000
 W1V  H7   N2  C7   121.68  3.000
 W1V  H6   N2  C7   120.36  3.000
 W1V  N    C1  C    121.83  3.000
 W1V  C    C1  C5   127.31  3.000
 W1V  N    C1  C5   110.86  3.000
 W1V  H10  C   H9   107.01  3.000
 W1V  H10  C   H8   107.86  3.000
 W1V  H9   C   H8   108.00  3.000
 W1V  H10  C   C1   111.37  3.000
 W1V  H9   C   C1   111.46  3.000
 W1V  H8   C   C1   110.97  3.000
 W1V  C5   C3  C4   131.14  3.000
 W1V  C5   C3  N1   106.22  3.000
 W1V  C4   C3  N1   122.64  3.000
 W1V  C1   N   N1   105.68  3.000
 W1V  H13  C2  H12  108.74  3.000
 W1V  H13  C2  H11  108.74  3.000
 W1V  H12  C2  H11  108.83  3.000
 W1V  H13  C2  N1   110.99  3.000
 W1V  H12  C2  N1   111.16  3.000
 W1V  H11  C2  N1   108.32  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
 W1V  CONST_01  C1   C5  C3  N1     0.00   0.0  0
 W1V  CONST_02  C5   C1  N   N1     0.00   0.0  0
 W1V  CONST_03  N    N1  C3  C5     0.00   0.0  0
 W1V  CONST_04  C3   N1  N   C1     0.00   0.0  0
 W1V  CONST_05  N    C1  C5  C3     0.00   0.0  0
 W1V  CONST_06  C6   C5  C3  N1   180.00   0.0  0
 W1V  CONST_07  C    C1  N   N1   180.00   0.0  0
 W1V  CONST_08  C1   C5  C3  C4   180.00   0.0  0
 W1V  CONST_09  N    N1  C3  C4   180.00   0.0  0
 W1V  CONST_10  C2   N1  C3  C5   180.00   0.0  0
 W1V  CONST_11  N    C1  C5  C6   180.00   0.0  0
 W1V  CONST_12  C2   N1  N   C1   180.00   0.0  0
 W1V  CONST_13  C3   C5  C1  C    180.00   0.0  0
 W1V  CONST_14  H6   N2  C7  C6   180.00   0.0  0
 W1V  CONST_15  H7   N2  C7  C6     0.00   0.0  0
 W1V  Var_01    C3   C5  C6  C7    98.58  30.0  2
 W1V  Var_02    H1   C4  C3  N1   -60.86  30.0  2
 W1V  Var_03    H8   C   C1  C5  -175.23  30.0  2
 W1V  Var_04    H11  C2  N1  C3   176.07  30.0  2
 W1V  Var_05    O    C7  C6  C5   174.42  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
 W1V  plan-1  N1  0.020
 W1V  plan-1  C4  0.020
 W1V  plan-1  C5  0.020
 W1V  plan-1  C6  0.020
 W1V  plan-1  C1  0.020
 W1V  plan-1  C   0.020
 W1V  plan-1  C3  0.020
 W1V  plan-1  N   0.020
 W1V  plan-1  C2  0.020
 W1V  plan-2  C6  0.020
 W1V  plan-2  C7  0.020
 W1V  plan-2  O   0.020
 W1V  plan-2  N2  0.020
 W1V  plan-2  H6  0.020
 W1V  plan-2  H7  0.020

