# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 17:42:14 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]pyridazin-3(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c2cc(Cl)ccc2oc1[S](=O)(=O)C3=NNC(=O)C=C3
#
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
 62P  62P  6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]pyridazin-3(2H)-one  ligand  30  21  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_62P
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
 62P  C2    C   CR16  0  -0.180  -2.9603   0.5497   1.1313
 62P  C3    C   CR6   0  -0.026  -2.6468  -0.2396  -0.0096
 62P  S8    S   S     0   1.218  -1.6569  -1.7112   0.1391
 62P  O19   O   OS    0  -0.626  -1.9140  -2.2671   1.4566
 62P  O18   O   OS    0  -0.622  -1.8397  -2.5024  -1.0612
 62P  C9    C   CR5   0   0.055  -0.0251  -1.0750   0.1315
 62P  O13   O   O     0  -0.441   0.4114  -0.7106  -1.1041
 62P  C12   C   CR56  0   0.392   1.6457  -0.2023  -0.9241
 62P  C17   C   CR16  0  -0.333   2.4872   0.2870  -1.9089
 62P  C16   C   CR16  0  -0.218   3.7171   0.7557  -1.4877
 62P  C15   C   CR6   0  -0.039   4.0728   0.7253  -0.1318
 62P  CL21  CL  CL    0  -0.118   5.6337   1.3262   0.3234
 62P  C14   C   CR16  0  -0.302   3.2317   0.2332   0.8436
 62P  C11   C   CR56  0   0.049   1.9885  -0.2405   0.4243
 62P  C10   C   CR5   0   0.066   0.8669  -0.8166   1.1192
 62P  C20   C   CH3   0  -0.759   0.8005  -1.0151   2.5896
 62P  N4    N   N     0  -0.135  -3.0242   0.0492  -1.2062
 62P  N5    N   NR16  0  -0.480  -3.7402   1.1308  -1.3675
 62P  C6    C   CR6   0   0.548  -4.1542   2.0222  -0.3876
 62P  O7    O   OC    0  -0.458  -4.8288   2.9918  -0.6772
 62P  C1    C   CR16  0  -0.338  -3.6992   1.6612   0.9395
 62P  H2    H   HCR6  0   0.314  -2.6203   0.2640   2.1172
 62P  H17   H   HCR6  0   0.293   2.2060   0.3051  -2.9525
 62P  H16   H   HCR6  0   0.292   4.4146   1.1481  -2.2149
 62P  H14   H   HCR6  0   0.288   3.5240   0.2134   1.8848
 62P  H201  H   HCH3  0   0.267   0.8220  -0.0496   3.0973
 62P  H202  H   HCH3  0   0.270  -0.0906  -1.5470   2.9047
 62P  H203  H   HCH3  0   0.265   1.6722  -1.5759   2.9283
 62P  HN5   H   HNR6  0   0.445  -4.0183   1.3134  -2.3246
 62P  H1    H   HCR6  0   0.313  -3.9730   2.3065   1.7623

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
 62P  C2   C3    aromatic  1.422  0.020  1.422
 62P  C2   C1    aromatic  1.348  0.020  1.348
 62P  C2   H2    single    0.930  0.020  1.080
 62P  C3   S8    single    1.780  0.020  1.780
 62P  C3   N4    aromatic  1.288  0.020  1.288
 62P  S8   O19   double    1.453  0.020  1.453
 62P  S8   O18   double    1.449  0.020  1.449
 62P  S8   C9    single    1.751  0.020  1.751
 62P  C9   O13   aromatic  1.360  0.020  1.360
 62P  C9   C10   aromatic  1.356  0.020  1.356
 62P  O13  C12   aromatic  1.347  0.020  1.347
 62P  C12  C17   aromatic  1.385  0.020  1.385
 62P  C12  C11   aromatic  1.392  0.020  1.392
 62P  C17  C16   aromatic  1.382  0.020  1.382
 62P  C17  H17   single    0.930  0.020  1.080
 62P  C16  C15   aromatic  1.402  0.020  1.402
 62P  C16  H16   single    0.930  0.020  1.080
 62P  C15  CL21  single    1.733  0.020  1.733
 62P  C15  C14   aromatic  1.379  0.020  1.379
 62P  C14  C11   aromatic  1.395  0.020  1.395
 62P  C14  H14   single    0.930  0.020  1.080
 62P  C11  C10   aromatic  1.440  0.020  1.440
 62P  C10  C20   single    1.485  0.020  1.485
 62P  C20  H201  single    0.970  0.020  1.090
 62P  C20  H202  single    0.970  0.020  1.090
 62P  C20  H203  single    0.970  0.020  1.090
 62P  N4   N5    aromatic  1.307  0.020  1.307
 62P  N5   C6    aromatic  1.388  0.020  1.388
 62P  N5   HN5   single    0.860  0.020  1.020
 62P  C6   O7    double    1.216  0.020  1.216
 62P  C6   C1    aromatic  1.449  0.020  1.449
 62P  C1   H1    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
 62P  H2    C2   C1    121.32  3.000
 62P  H2    C2   C3    121.03  3.000
 62P  C1    C2   C3    117.66  3.000
 62P  N4    C3   S8    115.22  3.000
 62P  N4    C3   C2    123.81  3.000
 62P  S8    C3   C2    120.96  3.000
 62P  C9    S8   O18   108.19  3.000
 62P  C9    S8   O19   107.93  3.000
 62P  O18   S8   O19   121.32  3.000
 62P  C9    S8   C3    102.56  3.000
 62P  O18   S8   C3    108.19  3.000
 62P  O19   S8   C3    107.08  3.000
 62P  C10   C9   O13   113.56  3.000
 62P  C10   C9   S8    132.77  3.000
 62P  O13   C9   S8    113.59  3.000
 62P  C12   O13  C9    105.89  3.000
 62P  C11   C12  C17   123.30  3.000
 62P  C11   C12  O13   110.17  3.000
 62P  C17   C12  O13   126.53  3.000
 62P  H17   C17  C16   121.34  3.000
 62P  H17   C17  C12   122.30  3.000
 62P  C16   C17  C12   116.36  3.000
 62P  H16   C16  C15   119.64  3.000
 62P  H16   C16  C17   119.48  3.000
 62P  C15   C16  C17   120.87  3.000
 62P  C14   C15  CL21  119.17  3.000
 62P  C14   C15  C16   122.48  3.000
 62P  CL21  C15  C16   118.35  3.000
 62P  H14   C14  C11   121.61  3.000
 62P  H14   C14  C15   121.51  3.000
 62P  C11   C14  C15   116.89  3.000
 62P  C10   C11  C14   133.24  3.000
 62P  C10   C11  C12   106.66  3.000
 62P  C14   C11  C12   120.10  3.000
 62P  C20   C10  C11   124.48  3.000
 62P  C20   C10  C9    131.79  3.000
 62P  C11   C10  C9    103.72  3.000
 62P  H203  C20  H202  108.32  3.000
 62P  H203  C20  H201  107.15  3.000
 62P  H202  C20  H201  108.36  3.000
 62P  H203  C20  C10   109.91  3.000
 62P  H202  C20  C10   112.94  3.000
 62P  H201  C20  C10   109.97  3.000
 62P  N5    N4   C3    117.44  3.000
 62P  HN5   N5   C6    117.99  3.000
 62P  HN5   N5   N4    114.58  3.000
 62P  C6    N5   N4    127.42  3.000
 62P  C1    C6   O7    126.23  3.000
 62P  C1    C6   N5    113.15  3.000
 62P  O7    C6   N5    120.62  3.000
 62P  H1    C1   C6    117.97  3.000
 62P  H1    C1   C2    121.51  3.000
 62P  C6    C1   C2    120.52  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
 62P  CONST_01  N5    N4   C3   C2       0.00   0.0  0
 62P  CONST_02  N5    C6   C1   C2       0.00   0.0  0
 62P  CONST_03  C6    C1   C2   C3       0.00   0.0  0
 62P  CONST_04  C6    N5   N4   C3       0.00   0.0  0
 62P  CONST_05  C17   C12  O13  C9     180.00   0.0  0
 62P  CONST_06  C11   C12  O13  C9       0.00   0.0  0
 62P  CONST_07  C12   C11  C10  C9       0.00   0.0  0
 62P  CONST_08  C14   C11  C10  C9     180.00   0.0  0
 62P  CONST_09  C11   C10  C9   O13      0.00   0.0  0
 62P  CONST_10  C16   C17  C12  O13    180.00   0.0  0
 62P  CONST_11  C14   C11  C12  O13    180.00   0.0  0
 62P  CONST_12  C10   C11  C12  O13      0.00   0.0  0
 62P  CONST_13  C10   C9   O13  C12      0.00   0.0  0
 62P  CONST_14  C15   C16  C17  C12      0.00   0.0  0
 62P  CONST_15  C15   C14  C11  C12      0.00   0.0  0
 62P  CONST_16  C14   C11  C12  C17      0.00   0.0  0
 62P  CONST_17  C10   C11  C12  C17    180.00   0.0  0
 62P  CONST_18  C14   C15  C16  C17      0.00   0.0  0
 62P  CONST_19  C11   C12  C17  C16      0.00   0.0  0
 62P  CONST_20  C11   C14  C15  C16      0.00   0.0  0
 62P  CONST_21  C10   C11  C14  C15    180.00   0.0  0
 62P  CONST_22  C1    C2   C3   N4       0.00   0.0  0
 62P  CONST_23  C1    C6   N5   N4       0.00   0.0  0
 62P  CONST_24  O7    C6   C1   C2     180.00   0.0  0
 62P  CONST_25  C1    C2   C3   S8     180.00   0.0  0
 62P  CONST_26  N5    N4   C3   S8     180.00   0.0  0
 62P  CONST_27  C12   O13  C9   S8     180.00   0.0  0
 62P  CONST_28  C11   C10  C9   S8     180.00   0.0  0
 62P  CONST_29  C20   C10  C9   O13    180.00   0.0  0
 62P  CONST_30  C20   C10  C11  C12    180.00   0.0  0
 62P  CONST_31  CL21  C15  C16  C17    180.00   0.0  0
 62P  CONST_32  C11   C14  C15  CL21   180.00   0.0  0
 62P  CONST_33  C20   C10  C11  C14      0.00   0.0  0
 62P  CONST_34  O7    C6   N5   N4     180.00   0.0  0
 62P  CONST_35  H1    C1   C2   C3     180.00   0.0  0
 62P  CONST_36  HN5   N5   N4   C3     180.00   0.0  0
 62P  CONST_37  H17   C17  C12  O13      0.00   0.0  0
 62P  CONST_38  H16   C16  C17  C12    180.00   0.0  0
 62P  CONST_39  H14   C14  C11  C12    180.00   0.0  0
 62P  CONST_40  H2    C2   C3   N4     180.00   0.0  0
 62P  Var_01    C9    S8   C3   C2     -82.82  30.0  2
 62P  Var_02    O13   C9   S8   C3     -76.69  30.0  2
 62P  Var_03    H201  C20  C10  C9    -114.72  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
 62P  plan-1  C2    0.020
 62P  plan-1  C3    0.020
 62P  plan-1  S8    0.020
 62P  plan-1  N4    0.020
 62P  plan-1  N5    0.020
 62P  plan-1  C6    0.020
 62P  plan-1  O7    0.020
 62P  plan-1  C1    0.020
 62P  plan-1  H2    0.020
 62P  plan-1  HN5   0.020
 62P  plan-1  H1    0.020
 62P  plan-2  S8    0.020
 62P  plan-2  C9    0.020
 62P  plan-2  O13   0.020
 62P  plan-2  C12   0.020
 62P  plan-2  C17   0.020
 62P  plan-2  C16   0.020
 62P  plan-2  C15   0.020
 62P  plan-2  CL21  0.020
 62P  plan-2  C14   0.020
 62P  plan-2  C11   0.020
 62P  plan-2  C10   0.020
 62P  plan-2  C20   0.020
 62P  plan-2  H17   0.020
 62P  plan-2  H16   0.020
 62P  plan-2  H14   0.020

