# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 07:10:09 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 7,8-dimethoxyphthalazin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2C=NNC(=O)c2c1OC
#
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
 K3V  K3V  7,8-dimethoxyphthalazin-1(2H)-one  ligand  25  15  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_K3V
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
 K3V  N1   N  NR16  0  -0.509   3.0605   0.2094   0.0634
 K3V  C4   C  CR66  0   0.060   0.9053  -1.3738  -0.1077
 K3V  C5   C  CR16  0  -0.122   2.2522  -1.8586  -0.1741
 K3V  C6   C  CR6   0   0.534   1.8699   0.8798   0.1391
 K3V  C7   C  CR66  0  -0.142   0.6883   0.0090   0.0481
 K3V  C8   C  CR6   0   0.269  -0.6175   0.4993   0.1358
 K3V  N    N  N     0  -0.214   3.2828  -1.1020  -0.0896
 K3V  C    C  CH3   0  -0.443  -4.0532  -0.6712   0.0369
 K3V  C1   C  CR6   0   0.344  -1.6993  -0.3896   0.0466
 K3V  C2   C  CR16  0  -0.370  -1.4682  -1.7587  -0.1146
 K3V  C3   C  CR16  0  -0.317  -0.1801  -2.2418  -0.1921
 K3V  C9   C  CH3   0  -0.411  -1.0744   2.5675  -0.8562
 K3V  O1   O  O     0  -0.463   1.8661   2.0942   0.2694
 K3V  O2   O  O2    0  -0.470  -0.8842   1.8077   0.3330
 K3V  H1   H  HNR6  0   0.420   3.9002   0.7675   0.1301
 K3V  H2   H  HCR6  0   0.283   2.4390  -2.9182  -0.2981
 K3V  H3   H  HCH3  0   0.236  -4.0880  -1.1999  -0.9181
 K3V  H4   H  HCH3  0   0.236  -4.0962  -1.3988   0.8508
 K3V  H5   H  HCH3  0   0.266  -4.9173  -0.0160   0.1066
 K3V  H6   H  HCR6  0   0.299  -2.2922  -2.4553  -0.1807
 K3V  H7   H  HCR6  0   0.273  -0.0126  -3.3043  -0.3121
 K3V  H8   H  HCH3  0   0.241  -1.2169   3.6018  -0.5512
 K3V  H9   H  HCH3  0   0.224  -0.2040   2.5101  -1.5118
 K3V  H10  H  HCH3  0   0.227  -1.9582   2.2379  -1.4063
 K3V  O    O  O2    0  -0.452  -2.9126   0.1637   0.1354

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
 K3V  C   O    single    1.417  0.020  1.417
 K3V  O   C1   single    1.336  0.020  1.336
 K3V  O2  C9   single    1.424  0.020  1.424
 K3V  O2  C8   single    1.350  0.020  1.350
 K3V  C1  C8   aromatic  1.403  0.020  1.403
 K3V  C1  C2   aromatic  1.398  0.020  1.398
 K3V  C8  C7   aromatic  1.398  0.020  1.398
 K3V  O1  C6   double    1.221  0.020  1.221
 K3V  C2  C3   aromatic  1.378  0.020  1.378
 K3V  C7  C6   single    1.471  0.020  1.471
 K3V  C7  C4   aromatic  1.408  0.020  1.408
 K3V  C6  N1   single    1.368  0.020  1.368
 K3V  C3  C4   aromatic  1.392  0.020  1.392
 K3V  C4  C5   single    1.433  0.020  1.433
 K3V  N1  N    single    1.339  0.020  1.339
 K3V  C5  N    double    1.281  0.020  1.281
 K3V  N1  H1   single    0.860  0.020  1.020
 K3V  C5  H2   single    0.930  0.020  1.080
 K3V  C   H3   single    0.970  0.020  1.090
 K3V  C   H4   single    0.970  0.020  1.090
 K3V  C   H5   single    0.970  0.020  1.090
 K3V  C2  H6   single    0.930  0.020  1.080
 K3V  C3  H7   single    0.930  0.020  1.080
 K3V  C9  H8   single    0.970  0.020  1.090
 K3V  C9  H9   single    0.970  0.020  1.090
 K3V  C9  H10  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
 K3V  H1   N1  N   114.23  3.000
 K3V  H1   N1  C6  116.67  3.000
 K3V  N    N1  C6  129.10  3.000
 K3V  C3   C4  C7  119.91  3.000
 K3V  C3   C4  C5  121.26  3.000
 K3V  C7   C4  C5  118.82  3.000
 K3V  H2   C5  N   116.52  3.000
 K3V  H2   C5  C4  119.90  3.000
 K3V  N    C5  C4  123.58  3.000
 K3V  O1   C6  C7  126.36  3.000
 K3V  C7   C6  N1  113.92  3.000
 K3V  O1   C6  N1  119.72  3.000
 K3V  C8   C7  C6  122.62  3.000
 K3V  C6   C7  C4  117.67  3.000
 K3V  C8   C7  C4  119.69  3.000
 K3V  O2   C8  C1  118.11  3.000
 K3V  C1   C8  C7  119.62  3.000
 K3V  O2   C8  C7  122.26  3.000
 K3V  C5   N   N1  116.90  3.000
 K3V  H5   C   H4  108.81  3.000
 K3V  H5   C   H3  108.83  3.000
 K3V  H4   C   H3  109.13  3.000
 K3V  H5   C   O   106.28  3.000
 K3V  H4   C   O   111.86  3.000
 K3V  H3   C   O   111.82  3.000
 K3V  C2   C1  O   124.28  3.000
 K3V  C2   C1  C8  120.03  3.000
 K3V  O    C1  C8  115.69  3.000
 K3V  H6   C2  C3  118.89  3.000
 K3V  H6   C2  C1  120.81  3.000
 K3V  C3   C2  C1  120.30  3.000
 K3V  H7   C3  C2  119.68  3.000
 K3V  H7   C3  C4  119.88  3.000
 K3V  C2   C3  C4  120.45  3.000
 K3V  H10  C9  H9  109.09  3.000
 K3V  H10  C9  H8  108.80  3.000
 K3V  H9   C9  H8  108.85  3.000
 K3V  H10  C9  O2  111.58  3.000
 K3V  H9   C9  O2  111.54  3.000
 K3V  H8   C9  O2  106.90  3.000
 K3V  C9   O2  C8  114.94  3.000
 K3V  C1   O   C   118.83  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
 K3V  CONST_01  C1  C8  C7  C4     0.00   0.0  0
 K3V  CONST_02  C1  C2  C3  C4     0.00   0.0  0
 K3V  CONST_03  C2  C1  C8  C7     0.00   0.0  0
 K3V  CONST_04  C2  C3  C4  C7     0.00   0.0  0
 K3V  CONST_05  C3  C2  C1  C8     0.00   0.0  0
 K3V  CONST_06  C3  C4  C7  C8     0.00   0.0  0
 K3V  CONST_07  N   N1  C6  C7     0.00   0.0  0
 K3V  CONST_08  O2  C8  C7  C4   180.00   0.0  0
 K3V  CONST_09  O2  C8  C7  C6     0.00   0.0  0
 K3V  CONST_10  O   C1  C8  C7   180.00   0.0  0
 K3V  CONST_11  C3  C2  C1  O    180.00   0.0  0
 K3V  CONST_12  O2  C8  C1  C2   180.00   0.0  0
 K3V  CONST_13  O1  C6  N1  N    180.00   0.0  0
 K3V  CONST_14  H6  C2  C3  C4   180.00   0.0  0
 K3V  CONST_15  H7  C3  C4  C5     0.00   0.0  0
 K3V  CONST_16  H1  N1  C6  C7   180.00   0.0  0
 K3V  Var_01    C2  C1  O   C     -1.26  30.0  2
 K3V  Var_02    H8  C9  O2  C8  -176.54  30.0  3
 K3V  Var_03    H3  C   O   C1   -59.82  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
 K3V  plan-1  N1  0.020
 K3V  plan-1  C4  0.020
 K3V  plan-1  C5  0.020
 K3V  plan-1  C6  0.020
 K3V  plan-1  C7  0.020
 K3V  plan-1  C8  0.020
 K3V  plan-1  N   0.020
 K3V  plan-1  C1  0.020
 K3V  plan-1  C2  0.020
 K3V  plan-1  C3  0.020
 K3V  plan-1  O1  0.020
 K3V  plan-1  O2  0.020
 K3V  plan-1  H1  0.020
 K3V  plan-1  H2  0.020
 K3V  plan-1  H6  0.020
 K3V  plan-1  H7  0.020
 K3V  plan-1  O   0.020

