# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 13:34:57 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1
#
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
 52P  52P  5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one  ligand  37  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_52P
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
 52P  F1    F   F     0  -0.300  -6.9957  -1.9697  -0.1701
 52P  C2    C   CR6   0   0.557  -6.0585  -1.0206  -0.2103
 52P  C3    C   CR16  0  -0.417  -5.8077  -0.3765  -1.4072
 52P  C4    C   CR16  0  -0.193  -4.8269   0.6018  -1.4326
 52P  C5    C   CR6   0  -0.371  -4.1197   0.9330  -0.2826
 52P  S6    S   S2    0   0.159  -2.9375   2.2341  -0.3068
 52P  C7    C   CR6   0   0.074  -1.4228   1.3553  -0.1989
 52P  C8    C   CR16  0  -0.209  -0.2221   2.1472  -0.2653
 52P  C9    C   CR16  0  -0.280   0.9590   1.5159  -0.1933
 52P  C10   C   CR66  0   0.581   0.9969   0.0893  -0.0425
 52P  C11   C   CR6   0  -0.318   2.1277  -0.6686   0.0515
 52P  C12   C   CR6   0   0.221   3.4638  -0.0529   0.0077
 52P  C13   C   CR6   0  -0.126   4.0317   0.5553   1.1255
 52P  CL14  CL  CL    0  -0.105   3.1263   0.6136   2.5973
 52P  C15   C   CR16  0  -0.185   5.2976   1.1181   1.0953
 52P  C16   C   CR16  0  -0.282   6.0259   1.0701  -0.0823
 52P  C17   C   CR16  0  -0.188   5.4990   0.4719  -1.2164
 52P  C18   C   CR6   0  -0.120   4.2307  -0.0801  -1.1556
 52P  CL19  CL  CL    0  -0.107   3.5655  -0.8132  -2.5719
 52P  C20   C   CR6   0   0.480   2.0367  -2.1029   0.2035
 52P  O21   O   O     0  -0.459   3.0155  -2.8289   0.2957
 52P  N22   N   N     0  -0.452   0.7577  -2.6437   0.2466
 52P  C23   C   CR16  0   0.173  -0.2711  -1.8921   0.1553
 52P  N24   N   N     0  -0.433  -0.2271  -0.5373   0.0113
 52P  N25   N   N     0  -0.215  -1.4240   0.0815  -0.0698
 52P  C26   C   CR6   0   0.657  -4.4152   0.2609   0.8955
 52P  F27   F   F     0  -0.288  -3.7446   0.5705   2.0016
 52P  C28   C   CR16  0  -0.558  -5.3766  -0.7256   0.9562
 52P  H3    H   HCR6  0   0.297  -6.3612  -0.6327  -2.3000
 52P  H4    H   HCR6  0   0.298  -4.6088   1.1168  -2.3582
 52P  H8    H   HCR6  0   0.313  -0.2835   3.2206  -0.3781
 52P  H9    H   HCR6  0   0.307   1.8896   2.0616  -0.2540
 52P  H15   H   HCR6  0   0.290   5.7092   1.5848   1.9790
 52P  H16   H   HCR6  0   0.283   7.0145   1.5067  -0.1185
 52P  H17   H   HCR6  0   0.289   6.0676   0.4394  -2.1351
 52P  H23   H   HCR6  0   0.314  -1.2742  -2.3012   0.1887
 52P  H28   H   HCR6  0   0.314  -5.5878  -1.2450   1.8818

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
 52P  C2    F1    single    1.334  0.020  1.334
 52P  C2    C3    aromatic  1.382  0.020  1.382
 52P  C3    H3    single    0.930  0.020  1.080
 52P  C4    C3    aromatic  1.386  0.020  1.386
 52P  C4    H4    single    0.930  0.020  1.080
 52P  C5    C4    aromatic  1.390  0.020  1.390
 52P  S6    C5    single    1.758  0.020  1.758
 52P  S6    C7    single    1.755  0.020  1.755
 52P  C7    N25   double    1.280  0.020  1.280
 52P  C8    C7    single    1.440  0.020  1.440
 52P  C8    C9    double    1.341  0.020  1.341
 52P  C8    H8    single    0.930  0.020  1.080
 52P  C9    C10   single    1.435  0.020  1.435
 52P  C9    H9    single    0.930  0.020  1.080
 52P  C10   C11   double    1.365  0.020  1.365
 52P  C10   N24   single    1.376  0.020  1.376
 52P  C11   C20   single    1.445  0.020  1.445
 52P  C12   C11   single    1.472  0.020  1.472
 52P  C12   C13   aromatic  1.394  0.020  1.394
 52P  C13   CL14  single    1.729  0.020  1.729
 52P  C15   C13   aromatic  1.386  0.020  1.386
 52P  C15   H15   single    0.930  0.020  1.080
 52P  C16   C15   aromatic  1.385  0.020  1.385
 52P  C16   H16   single    0.930  0.020  1.080
 52P  C17   C16   aromatic  1.386  0.020  1.386
 52P  C17   C18   aromatic  1.385  0.020  1.385
 52P  C17   H17   single    0.930  0.020  1.080
 52P  C18   C12   aromatic  1.394  0.020  1.394
 52P  CL19  C18   single    1.728  0.020  1.728
 52P  C20   O21   double    1.222  0.020  1.222
 52P  C20   N22   single    1.389  0.020  1.389
 52P  C23   N22   double    1.277  0.020  1.277
 52P  C23   H23   single    0.930  0.020  1.080
 52P  N24   C23   single    1.363  0.020  1.363
 52P  N25   N24   single    1.350  0.020  1.350
 52P  C26   C5    aromatic  1.388  0.020  1.388
 52P  C26   C28   aromatic  1.379  0.020  1.379
 52P  F27   C26   single    1.330  0.020  1.330
 52P  C28   C2    aromatic  1.383  0.020  1.383
 52P  C28   H28   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
 52P  C28   C2   C3    122.79  3.000
 52P  C28   C2   F1    118.20  3.000
 52P  C3    C2   F1    119.01  3.000
 52P  H3    C3   C4    120.97  3.000
 52P  C4    C3   C2    118.25  3.000
 52P  H3    C3   C2    120.78  3.000
 52P  H4    C4   C5    119.47  3.000
 52P  C5    C4   C3    120.88  3.000
 52P  H4    C4   C3    119.65  3.000
 52P  C26   C5   S6    120.87  3.000
 52P  C26   C5   C4    118.58  3.000
 52P  S6    C5   C4    120.47  3.000
 52P  C7    S6   C5    102.06  3.000
 52P  N25   C7   C8    123.55  3.000
 52P  C8    C7   S6    116.21  3.000
 52P  N25   C7   S6    120.25  3.000
 52P  H8    C8   C9    121.53  3.000
 52P  H8    C8   C7    120.24  3.000
 52P  C9    C8   C7    118.23  3.000
 52P  H9    C9   C10   119.03  3.000
 52P  H9    C9   C8    121.18  3.000
 52P  C10   C9   C8    119.79  3.000
 52P  N24   C10  C11   118.78  3.000
 52P  N24   C10  C9    115.68  3.000
 52P  C11   C10  C9    125.54  3.000
 52P  C20   C11  C12   118.39  3.000
 52P  C12   C11  C10   121.19  3.000
 52P  C20   C11  C10   120.42  3.000
 52P  C18   C12  C13   116.99  3.000
 52P  C18   C12  C11   121.08  3.000
 52P  C13   C12  C11   121.92  3.000
 52P  C15   C13  CL14  118.90  3.000
 52P  C15   C13  C12   122.14  3.000
 52P  CL14  C13  C12   118.96  3.000
 52P  H15   C15  C16   120.65  3.000
 52P  C16   C15  C13   118.99  3.000
 52P  H15   C15  C13   120.36  3.000
 52P  H16   C16  C17   119.63  3.000
 52P  C17   C16  C15   120.70  3.000
 52P  H16   C16  C15   119.67  3.000
 52P  H17   C17  C18   120.48  3.000
 52P  H17   C17  C16   120.56  3.000
 52P  C18   C17  C16   118.97  3.000
 52P  CL19  C18  C17   119.06  3.000
 52P  CL19  C18  C12   118.73  3.000
 52P  C17   C18  C12   122.20  3.000
 52P  N22   C20  O21   120.25  3.000
 52P  N22   C20  C11   116.58  3.000
 52P  O21   C20  C11   123.17  3.000
 52P  C23   N22  C20   120.68  3.000
 52P  H23   C23  N24   114.10  3.000
 52P  N24   C23  N22   124.49  3.000
 52P  H23   C23  N22   121.41  3.000
 52P  N25   N24  C23   115.68  3.000
 52P  N25   N24  C10   125.29  3.000
 52P  C23   N24  C10   119.04  3.000
 52P  N24   N25  C7    117.47  3.000
 52P  C28   C26  F27   118.78  3.000
 52P  F27   C26  C5    119.06  3.000
 52P  C28   C26  C5    122.16  3.000
 52P  H28   C28  C26   121.14  3.000
 52P  H28   C28  C2    121.52  3.000
 52P  C26   C28  C2    117.34  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
 52P  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 52P  CONST_02  C5    C26  C28  C2      0.00   0.0  0
 52P  CONST_03  C26   C28  C2   C3      0.00   0.0  0
 52P  CONST_04  C26   C5   C4   C3      0.00   0.0  0
 52P  CONST_05  C28   C2   C3   C4      0.00   0.0  0
 52P  CONST_06  C28   C26  C5   C4      0.00   0.0  0
 52P  CONST_07  C16   C15  C13  C12     0.00   0.0  0
 52P  CONST_08  C16   C17  C18  C12     0.00   0.0  0
 52P  CONST_09  C17   C18  C12  C13     0.00   0.0  0
 52P  CONST_10  C17   C16  C15  C13     0.00   0.0  0
 52P  CONST_11  C18   C12  C13  C15     0.00   0.0  0
 52P  CONST_12  C18   C17  C16  C15     0.00   0.0  0
 52P  CONST_13  C15   C13  C12  C11   180.00   0.0  0
 52P  CONST_14  C17   C18  C12  C11   180.00   0.0  0
 52P  CONST_15  N22   C23  N24  C10     0.00   0.0  0
 52P  CONST_16  N24   C23  N22  C20     0.00   0.0  0
 52P  CONST_17  N25   N24  C23  N22   180.00   0.0  0
 52P  CONST_18  C4    C3   C2   F1    180.00   0.0  0
 52P  CONST_19  C26   C28  C2   F1    180.00   0.0  0
 52P  CONST_20  F27   C26  C28  C2    180.00   0.0  0
 52P  CONST_21  S6    C5   C4   C3    180.00   0.0  0
 52P  CONST_22  F27   C26  C5   C4    180.00   0.0  0
 52P  CONST_23  C28   C26  C5   S6    180.00   0.0  0
 52P  CONST_24  CL14  C13  C12  C11     0.00   0.0  0
 52P  CONST_25  CL19  C18  C12  C11     0.00   0.0  0
 52P  CONST_26  CL19  C18  C12  C13   180.00   0.0  0
 52P  CONST_27  C18   C12  C13  CL14  180.00   0.0  0
 52P  CONST_28  C16   C15  C13  CL14  180.00   0.0  0
 52P  CONST_29  CL19  C18  C17  C16   180.00   0.0  0
 52P  CONST_30  H4    C4   C3   C2    180.00   0.0  0
 52P  CONST_31  H28   C28  C2   C3    180.00   0.0  0
 52P  CONST_32  H3    C3   C4   C5    180.00   0.0  0
 52P  CONST_33  H15   C15  C13  C12   180.00   0.0  0
 52P  CONST_34  H17   C17  C18  C12   180.00   0.0  0
 52P  CONST_35  H16   C16  C15  C13   180.00   0.0  0
 52P  CONST_36  H23   C23  N24  C10   180.00   0.0  0
 52P  Var_01    C13   C12  C11  C10    80.23  30.0  2
 52P  Var_02    N25   C7   S6   C5     -3.09  30.0  3
 52P  Var_03    C26   C5   S6   C7     74.94  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
 52P  plan-1  F1    0.020
 52P  plan-1  C2    0.020
 52P  plan-1  C3    0.020
 52P  plan-1  C4    0.020
 52P  plan-1  C5    0.020
 52P  plan-1  S6    0.020
 52P  plan-1  C26   0.020
 52P  plan-1  F27   0.020
 52P  plan-1  C28   0.020
 52P  plan-1  H3    0.020
 52P  plan-1  H4    0.020
 52P  plan-1  H28   0.020
 52P  plan-2  C11   0.020
 52P  plan-2  C12   0.020
 52P  plan-2  C13   0.020
 52P  plan-2  CL14  0.020
 52P  plan-2  C15   0.020
 52P  plan-2  C16   0.020
 52P  plan-2  C17   0.020
 52P  plan-2  C18   0.020
 52P  plan-2  CL19  0.020
 52P  plan-2  H15   0.020
 52P  plan-2  H16   0.020
 52P  plan-2  H17   0.020
 52P  plan-3  S6    0.020
 52P  plan-3  C7    0.020
 52P  plan-3  C8    0.020
 52P  plan-3  C9    0.020
 52P  plan-3  C10   0.020
 52P  plan-3  C11   0.020
 52P  plan-3  C12   0.020
 52P  plan-3  C20   0.020
 52P  plan-3  O21   0.020
 52P  plan-3  N22   0.020
 52P  plan-3  C23   0.020
 52P  plan-3  N24   0.020
 52P  plan-3  N25   0.020
 52P  plan-3  H8    0.020
 52P  plan-3  H9    0.020
 52P  plan-3  H23   0.020

