# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 08:41:05 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 4-chloranyl-2-methyl-5-[(3-methylthiophen-2-yl)methylamino]pyridazin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1N=CC(=C(Cl)C1=O)NCc2sccc2C
#
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
 RNK  RNK  4-chloranyl-2-methyl-5-[(3-methylthiophen-2-yl)methylamino]pyridazin-3-one  ligand  29  17  .  2022-07-22  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_RNK
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
 RNK  C17  C   CR6   0   0.495   0.9909   0.3418  -0.0839
 RNK  C22  C   CH3   0  -0.510   5.0663   1.3175  -0.1163
 RNK  C26  C   CR6   0   0.593   3.3353  -0.3976   0.0289
 RNK  C28  C   CR6   0  -0.304   1.9315  -0.6568   0.0371
 RNK  C05  C   CR5   0   0.170  -3.3541   0.2717   1.0834
 RNK  C06  C   CR15  0  -0.206  -4.6285  -0.3103   0.8160
 RNK  C08  C   CR15  0  -0.461  -4.9039  -0.4155  -0.5117
 RNK  S10  S   S2    0   0.221  -3.6214   0.1908  -1.4656
 RNK  C11  C   CR5   0  -0.283  -2.6977   0.6017  -0.0704
 RNK  C12  C   CH2   0  -0.352  -1.3302   1.1810  -0.2053
 RNK  N15  N   NH1   0  -0.678  -0.3313   0.1328  -0.0752
 RNK  C18  C   CR16  0  -0.174   1.5277   1.6659  -0.2226
 RNK  N20  N   N     0  -0.186   2.7904   1.9231  -0.2284
 RNK  N21  N   NR6   0  -0.340   3.6618   0.9439  -0.1067
 RNK  O27  O   O     0  -0.498   4.2156  -1.2443   0.1287
 RNK  CL2  CL  CL    0  -0.092   1.4503  -2.3005   0.2088
 RNK  H1   H   HCH3  0   0.257   5.5877   0.8451  -0.9470
 RNK  H2   H   HCH3  0   0.264   5.1208   2.3953  -0.2246
 RNK  H3   H   HCH3  0   0.257   5.5495   1.0237   0.8136
 RNK  H4   H   HCH3  0   0.253  -2.3559  -0.4583   2.8360
 RNK  H5   H   HCH3  0   0.244  -2.0480   1.2398   2.5036
 RNK  H6   H   HCH3  0   0.252  -3.6025   0.7364   3.1592
 RNK  H7   H   HCR5  0   0.264  -5.3119  -0.6275   1.5920
 RNK  H8   H   HCR5  0   0.297  -5.7944  -0.8078  -0.9776
 RNK  H9   H   HCH2  0   0.275  -1.2268   1.6924  -1.1667
 RNK  H10  H   HCH2  0   0.271  -1.1833   1.9381   0.5699
 RNK  H11  H   HNH1  0   0.401  -0.6666  -0.8140   0.0103
 RNK  H12  H   HCR6  0   0.304   0.8785   2.5237  -0.3287
 RNK  C01  C   CH3   0  -0.733  -2.8098   0.4619   2.4636

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
 RNK  C08  S10  aromatic  1.709  0.020  1.709
 RNK  C08  C06  aromatic  1.360  0.020  1.360
 RNK  S10  C11  aromatic  1.723  0.020  1.723
 RNK  C06  C05  aromatic  1.426  0.020  1.426
 RNK  C11  C05  aromatic  1.368  0.020  1.368
 RNK  C11  C12  single    1.491  0.020  1.491
 RNK  C05  C01  single    1.496  0.020  1.496
 RNK  C12  N15  single    1.454  0.020  1.454
 RNK  CL2  C28  single    1.721  0.020  1.721
 RNK  N15  C17  single    1.339  0.020  1.339
 RNK  C17  C28  double    1.377  0.020  1.377
 RNK  C17  C18  single    1.436  0.020  1.436
 RNK  C28  C26  single    1.428  0.020  1.428
 RNK  C26  O27  double    1.225  0.020  1.225
 RNK  C26  N21  single    1.387  0.020  1.387
 RNK  C18  N20  double    1.289  0.020  1.289
 RNK  N21  N20  single    1.316  0.020  1.316
 RNK  N21  C22  single    1.453  0.020  1.453
 RNK  C22  H1   single    0.970  0.020  1.090
 RNK  C22  H2   single    0.970  0.020  1.090
 RNK  C22  H3   single    0.970  0.020  1.090
 RNK  C01  H4   single    0.970  0.020  1.090
 RNK  C01  H5   single    0.970  0.020  1.090
 RNK  C01  H6   single    0.970  0.020  1.090
 RNK  C06  H7   single    0.930  0.020  1.080
 RNK  C08  H8   single    0.930  0.020  1.080
 RNK  C12  H9   single    0.970  0.020  1.090
 RNK  C12  H10  single    0.970  0.020  1.090
 RNK  N15  H11  single    0.860  0.020  1.020
 RNK  C18  H12  single    0.930  0.020  1.080

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
 RNK  C18  C17  N15  120.93  3.000
 RNK  C18  C17  C28  114.96  3.000
 RNK  N15  C17  C28  124.12  3.000
 RNK  H3   C22  H2   109.34  3.000
 RNK  H3   C22  H1   108.79  3.000
 RNK  H2   C22  H1   109.33  3.000
 RNK  H3   C22  N21  110.73  3.000
 RNK  H2   C22  N21  107.73  3.000
 RNK  H1   C22  N21  110.88  3.000
 RNK  O27  C26  N21  120.47  3.000
 RNK  N21  C26  C28  114.05  3.000
 RNK  O27  C26  C28  125.48  3.000
 RNK  CL2  C28  C26  116.67  3.000
 RNK  C26  C28  C17  122.64  3.000
 RNK  CL2  C28  C17  120.68  3.000
 RNK  C11  C05  C06  111.66  3.000
 RNK  C11  C05  C01  124.96  3.000
 RNK  C06  C05  C01  123.37  3.000
 RNK  H7   C06  C08  123.35  3.000
 RNK  H7   C06  C05  123.35  3.000
 RNK  C08  C06  C05  113.30  3.000
 RNK  H8   C08  S10  120.48  3.000
 RNK  H8   C08  C06  128.08  3.000
 RNK  S10  C08  C06  111.43  3.000
 RNK  C11  S10  C08   92.00  3.000
 RNK  C12  C11  S10  120.73  3.000
 RNK  C12  C11  C05  127.60  3.000
 RNK  S10  C11  C05  111.61  3.000
 RNK  H10  C12  H9   106.66  3.000
 RNK  H10  C12  N15  110.08  3.000
 RNK  H9   C12  N15  110.53  3.000
 RNK  H10  C12  C11  109.15  3.000
 RNK  H9   C12  C11  110.36  3.000
 RNK  N15  C12  C11  109.99  3.000
 RNK  H11  N15  C12  117.15  3.000
 RNK  H11  N15  C17  118.40  3.000
 RNK  C12  N15  C17  124.44  3.000
 RNK  H12  C18  N20  115.44  3.000
 RNK  H12  C18  C17  121.12  3.000
 RNK  N20  C18  C17  123.43  3.000
 RNK  N21  N20  C18  119.98  3.000
 RNK  N20  N21  C26  124.93  3.000
 RNK  N20  N21  C22  116.61  3.000
 RNK  C26  N21  C22  118.46  3.000
 RNK  H6   C01  H5   107.78  3.000
 RNK  H6   C01  H4   107.28  3.000
 RNK  H5   C01  H4   107.37  3.000
 RNK  H6   C01  C05  110.88  3.000
 RNK  H5   C01  C05  112.28  3.000
 RNK  H4   C01  C05  111.04  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
 RNK  CONST_01  S10  C08  C06  C05     0.00   0.0  0
 RNK  CONST_02  C08  S10  C11  C05     0.00   0.0  0
 RNK  CONST_03  C11  S10  C08  C06     0.00   0.0  0
 RNK  CONST_04  S10  C11  C05  C06     0.00   0.0  0
 RNK  CONST_05  C11  C05  C06  C08     0.00   0.0  0
 RNK  CONST_06  N20  N21  C26  C28     0.00   0.0  0
 RNK  CONST_07  C08  C06  C05  C01   180.00   0.0  0
 RNK  CONST_08  S10  C11  C05  C01   180.00   0.0  0
 RNK  CONST_09  C12  C11  C05  C06   180.00   0.0  0
 RNK  CONST_10  C12  C11  S10  C08   180.00   0.0  0
 RNK  CONST_11  C28  C26  N21  C22   180.00   0.0  0
 RNK  CONST_12  O27  C26  N21  N20   180.00   0.0  0
 RNK  CONST_13  H8   C08  C06  C05   180.00   0.0  0
 RNK  CONST_14  H7   C06  C08  S10   180.00   0.0  0
 RNK  CONST_15  O27  C26  N21  C22     0.00   0.0  0
 RNK  Var_01    C11  C12  N15  C17  -176.55  30.0  1
 RNK  Var_02    C12  N15  C17  C28  -179.86  30.0  2
 RNK  Var_03    N15  C12  C11  C05    80.08  30.0  2
 RNK  Var_04    H1   C22  N21  C26    60.68  30.0  3
 RNK  Var_05    H4   C01  C05  C06    82.19  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
 RNK  plan-1  C05  0.020
 RNK  plan-1  C06  0.020
 RNK  plan-1  C08  0.020
 RNK  plan-1  S10  0.020
 RNK  plan-1  C11  0.020
 RNK  plan-1  C12  0.020
 RNK  plan-1  H7   0.020
 RNK  plan-1  H8   0.020
 RNK  plan-1  C01  0.020
 RNK  plan-2  C17  0.020
 RNK  plan-2  C22  0.020
 RNK  plan-2  C26  0.020
 RNK  plan-2  C28  0.020
 RNK  plan-2  N15  0.020
 RNK  plan-2  C18  0.020
 RNK  plan-2  N20  0.020
 RNK  plan-2  N21  0.020
 RNK  plan-2  O27  0.020
 RNK  plan-2  CL2  0.020
 RNK  plan-2  H12  0.020

