# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 17:31:40 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1nnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
#
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
 C70  C70  2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide  ligand  44  26  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C70
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
 C70  C01   C   CR15  0  -0.280   0.4305   0.4422   0.1441
 C70  C02   C   CR5   0  -0.203   1.5850  -0.2733   0.0428
 C70  S03   S   S2    0   0.288   1.2899  -1.9882  -0.0677
 C70  C04   C   CR56  0  -0.225  -0.4035  -1.7376   0.0217
 C70  C05   C   CR56  0   0.192  -0.7200  -0.3931   0.1296
 C70  C06   C   CR6   0   0.019  -1.4439  -2.6792  -0.0119
 C70  N07   N   N     0  -0.277  -2.6928  -2.2892   0.0487
 C70  N08   N   N     0  -0.340  -3.0346  -1.0245   0.1479
 C70  C09   C   CR6   0   0.461  -2.1042  -0.0707   0.2051
 C70  N10   N   NH1   0  -0.679  -2.5045   1.2004   0.3510
 C70  C11   C   CR6   0   0.150   2.9505   0.2450   0.0009
 C70  C12   C   C     0   0.520  -1.1371  -4.1291  -0.1220
 C70  C13   C   CH1   0  -0.064  -3.8846   1.6422   0.3310
 C70  C14   C   CH2   0  -0.281  -4.3857   1.8300  -1.1013
 C70  N15   N   NH1   0  -0.601  -5.7585   2.2945  -1.0778
 C70  C16   C   CH2   0  -0.291  -5.8806   3.5924  -0.4373
 C70  C17   C   CH2   0  -0.436  -5.4390   3.4865   1.0145
 C70  C18   C   CH2   0  -0.455  -4.0157   2.9465   1.1100
 C70  C19   C   CR16  0  -0.320   4.0363  -0.5251   0.4212
 C70  C20   C   CR16  0  -0.190   5.3272  -0.0255   0.3745
 C70  C21   C   CR6   0  -0.053   5.5383   1.2618  -0.0936
 C70  C22   C   CR16  0  -0.188   4.4781   2.0502  -0.5159
 C70  C23   C   CR16  0  -0.322   3.1939   1.5372  -0.4705
 C70  CL24  CL  CL    0  -0.118   7.1476   1.8945  -0.1540
 C70  N25   N   NH2   0  -0.810  -2.1849  -4.9520  -0.1427
 C70  O26   O   O     0  -0.482   0.0352  -4.4851  -0.1848
 C70  H01   H   HCR5  0   0.276   0.4099   1.5185   0.2413
 C70  HN10  H   HNH1  0   0.404  -1.8009   1.9196   0.3043
 C70  H13   H   HCH1  0   0.248  -4.4953   0.8760   0.8120
 C70  H14   H   HCH2  0   0.187  -3.7033   2.5274  -1.6171
 C70  H14A  H   HCH2  0   0.238  -4.3404   0.8789  -1.6357
 C70  HN15  H   HNH1  0   0.355  -6.1120   2.3450  -2.0237
 C70  H16   H   HCH2  0   0.188  -5.2767   4.3674  -0.9381
 C70  H16A  H   HCH2  0   0.234  -6.9221   3.9151  -0.4920
 C70  H17   H   HCH2  0   0.235  -5.5007   4.4643   1.4956
 C70  H17A  H   HCH2  0   0.220  -6.1220   2.8205   1.5495
 C70  H18   H   HCH2  0   0.247  -3.7298   2.7904   2.1526
 C70  H18A  H   HCH2  0   0.220  -3.3200   3.6856   0.6944
 C70  H19   H   HCR6  0   0.269   3.8859  -1.5253   0.8084
 C70  H20   H   HCR6  0   0.287   6.1565  -0.6356   0.7054
 C70  H22   H   HCR6  0   0.287   4.6502   3.0511  -0.8873
 C70  H23   H   HCR6  0   0.271   2.3759   2.1511  -0.8246
 C70  HN25  H   HNH2  0   0.411  -3.1226  -4.5897  -0.0899
 C70  HN2A  H   HNH2  0   0.409  -2.0540  -5.9476  -0.2093

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
 C70  C02   C01   aromatic  1.362  0.020  1.362
 C70  C01   C05   aromatic  1.422  0.020  1.422
 C70  C01   H01   single    0.930  0.020  1.080
 C70  C11   C02   single    1.461  0.020  1.461
 C70  S03   C02   aromatic  1.744  0.020  1.744
 C70  S03   C04   aromatic  1.714  0.020  1.714
 C70  C04   C06   aromatic  1.404  0.020  1.404
 C70  C04   C05   aromatic  1.385  0.020  1.385
 C70  C05   C09   aromatic  1.423  0.020  1.423
 C70  C12   C06   single    1.486  0.020  1.486
 C70  C06   N07   aromatic  1.310  0.020  1.310
 C70  N07   N08   aromatic  1.314  0.020  1.314
 C70  C09   N08   aromatic  1.334  0.020  1.334
 C70  C09   N10   single    1.341  0.020  1.341
 C70  N10   C13   single    1.449  0.020  1.449
 C70  N10   HN10  single    0.860  0.020  1.020
 C70  C23   C11   aromatic  1.397  0.020  1.397
 C70  C11   C19   aromatic  1.396  0.020  1.396
 C70  O26   C12   double    1.227  0.020  1.227
 C70  C12   N25   single    1.332  0.020  1.332
 C70  C13   C18   single    1.525  0.020  1.525
 C70  C13   C14   single    1.529  0.020  1.529
 C70  C13   H13   single    0.970  0.020  1.090
 C70  C14   N15   single    1.449  0.020  1.449
 C70  C14   H14   single    0.970  0.020  1.090
 C70  C14   H14A  single    0.970  0.020  1.090
 C70  N15   C16   single    1.453  0.020  1.453
 C70  N15   HN15  single    0.890  0.020  1.040
 C70  C17   C16   single    1.521  0.020  1.521
 C70  C16   H16   single    0.970  0.020  1.090
 C70  C16   H16A  single    0.970  0.020  1.090
 C70  C18   C17   single    1.525  0.020  1.525
 C70  C17   H17   single    0.970  0.020  1.090
 C70  C17   H17A  single    0.970  0.020  1.090
 C70  C18   H18   single    0.970  0.020  1.090
 C70  C18   H18A  single    0.970  0.020  1.090
 C70  C20   C19   aromatic  1.385  0.020  1.385
 C70  C19   H19   single    0.930  0.020  1.080
 C70  C21   C20   aromatic  1.386  0.020  1.386
 C70  C20   H20   single    0.930  0.020  1.080
 C70  CL24  C21   single    1.730  0.020  1.730
 C70  C22   C21   aromatic  1.387  0.020  1.387
 C70  C22   C23   aromatic  1.384  0.020  1.384
 C70  C22   H22   single    0.930  0.020  1.080
 C70  C23   H23   single    0.930  0.020  1.080
 C70  N25   HN25  single    0.860  0.020  1.020
 C70  N25   HN2A  single    0.860  0.020  1.020

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
 C70  H01   C01  C05   124.78  3.000
 C70  H01   C01  C02   123.09  3.000
 C70  C05   C01  C02   112.12  3.000
 C70  C11   C02  S03   120.35  3.000
 C70  S03   C02  C01   112.20  3.000
 C70  C11   C02  C01   127.44  3.000
 C70  C04   S03  C02    91.15  3.000
 C70  C06   C04  C05   118.92  3.000
 C70  C05   C04  S03   111.82  3.000
 C70  C06   C04  S03   129.27  3.000
 C70  C09   C05  C04   116.49  3.000
 C70  C09   C05  C01   130.80  3.000
 C70  C04   C05  C01   112.71  3.000
 C70  C12   C06  N07   119.39  3.000
 C70  N07   C06  C04   120.39  3.000
 C70  C12   C06  C04   120.22  3.000
 C70  N08   N07  C06   122.56  3.000
 C70  C09   N08  N07   120.67  3.000
 C70  N10   C09  N08   118.32  3.000
 C70  N10   C09  C05   120.72  3.000
 C70  N08   C09  C05   120.95  3.000
 C70  HN10  N10  C13   116.55  3.000
 C70  HN10  N10  C09   117.60  3.000
 C70  C13   N10  C09   124.88  3.000
 C70  C23   C11  C19   118.45  3.000
 C70  C19   C11  C02   121.50  3.000
 C70  C23   C11  C02   120.04  3.000
 C70  O26   C12  N25   124.85  3.000
 C70  N25   C12  C06   116.19  3.000
 C70  O26   C12  C06   118.96  3.000
 C70  H13   C13  C18   109.10  3.000
 C70  H13   C13  C14   108.40  3.000
 C70  C18   C13  C14   110.20  3.000
 C70  H13   C13  N10   108.23  3.000
 C70  C14   C13  N10   111.25  3.000
 C70  C18   C13  N10   109.61  3.000
 C70  H14A  C14  H14   107.22  3.000
 C70  H14A  C14  N15   109.05  3.000
 C70  H14   C14  N15   113.00  3.000
 C70  H14A  C14  C13   109.75  3.000
 C70  H14   C14  C13   108.22  3.000
 C70  N15   C14  C13   109.55  3.000
 C70  HN15  N15  C16   109.78  3.000
 C70  HN15  N15  C14   109.39  3.000
 C70  C16   N15  C14   111.91  3.000
 C70  H16A  C16  H16   106.98  3.000
 C70  H16A  C16  C17   110.20  3.000
 C70  H16   C16  C17   108.87  3.000
 C70  H16A  C16  N15   108.80  3.000
 C70  H16   C16  N15   112.44  3.000
 C70  C17   C16  N15   109.52  3.000
 C70  H17A  C17  H17   107.13  3.000
 C70  H17A  C17  C18   109.66  3.000
 C70  H17   C17  C18   110.02  3.000
 C70  H17A  C17  C16   109.15  3.000
 C70  H17   C17  C16   109.99  3.000
 C70  C18   C17  C16   110.81  3.000
 C70  H18A  C18  H18   106.98  3.000
 C70  H18A  C18  C17   109.24  3.000
 C70  H18   C18  C17   110.77  3.000
 C70  H18A  C18  C13   109.16  3.000
 C70  H18   C18  C13   110.05  3.000
 C70  C17   C18  C13   110.55  3.000
 C70  H19   C19  C20   118.33  3.000
 C70  H19   C19  C11   120.61  3.000
 C70  C20   C19  C11   121.05  3.000
 C70  H20   C20  C21   120.70  3.000
 C70  H20   C20  C19   120.06  3.000
 C70  C21   C20  C19   119.24  3.000
 C70  CL24  C21  C22   119.50  3.000
 C70  C22   C21  C20   120.95  3.000
 C70  CL24  C21  C20   119.55  3.000
 C70  H22   C22  C23   120.14  3.000
 C70  H22   C22  C21   120.60  3.000
 C70  C23   C22  C21   119.26  3.000
 C70  H23   C23  C22   118.71  3.000
 C70  H23   C23  C11   120.23  3.000
 C70  C22   C23  C11   121.05  3.000
 C70  HN2A  N25  HN25  118.73  3.000
 C70  HN2A  N25  C12   120.65  3.000
 C70  HN25  N25  C12   120.62  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
 C70  CONST_03  C04   S03  C02  C01    0.00   0.0  0
 C70  CONST_04  S03   C04  C05  C01    0.00   0.0  0
 C70  CONST_05  C06   C04  C05  C01  180.00   0.0  0
 C70  CONST_06  N08   C09  C05  C01  180.00   0.0  0
 C70  CONST_07  C04   C05  C01  C02    0.00   0.0  0
 C70  CONST_08  C09   C05  C01  C02  180.00   0.0  0
 C70  CONST_09  C22   C23  C11  C02  180.00   0.0  0
 C70  CONST_10  C20   C19  C11  C02  180.00   0.0  0
 C70  CONST_11  C06   C04  S03  C02  180.00   0.0  0
 C70  CONST_12  C05   C04  S03  C02    0.00   0.0  0
 C70  CONST_13  C05   C01  C02  S03    0.00   0.0  0
 C70  CONST_16  N07   C06  C04  S03  180.00   0.0  0
 C70  CONST_17  C09   C05  C04  S03  180.00   0.0  0
 C70  CONST_18  C11   C02  S03  C04  180.00   0.0  0
 C70  CONST_19  N08   N07  C06  C04    0.00   0.0  0
 C70  CONST_20  N08   C09  C05  C04    0.00   0.0  0
 C70  CONST_21  C11   C02  C01  C05  180.00   0.0  0
 C70  CONST_22  N07   C06  C04  C05    0.00   0.0  0
 C70  CONST_23  N07   N08  C09  C05    0.00   0.0  0
 C70  CONST_24  C09   C05  C04  C06    0.00   0.0  0
 C70  CONST_25  C09   N08  N07  C06    0.00   0.0  0
 C70  CONST_26  C21   C22  C23  C11    0.00   0.0  0
 C70  CONST_27  C21   C20  C19  C11    0.00   0.0  0
 C70  CONST_28  C22   C23  C11  C19    0.00   0.0  0
 C70  CONST_29  C22   C21  C20  C19    0.00   0.0  0
 C70  CONST_30  C23   C11  C19  C20    0.00   0.0  0
 C70  CONST_31  C23   C22  C21  C20    0.00   0.0  0
 C70  CONST_32  N10   C09  C05  C01    0.00   0.0  0
 C70  CONST_33  C12   C06  C04  S03    0.00   0.0  0
 C70  CONST_34  N10   C09  C05  C04  180.00   0.0  0
 C70  CONST_35  C12   C06  C04  C05  180.00   0.0  0
 C70  CONST_36  N10   C09  N08  N07  180.00   0.0  0
 C70  CONST_37  C12   C06  N07  N08  180.00   0.0  0
 C70  CONST_38  CL24  C21  C20  C19  180.00   0.0  0
 C70  CONST_39  CL24  C21  C22  C23  180.00   0.0  0
 C70  CONST_40  C13   N10  C09  C05  180.00   0.0  0
 C70  CONST_41  C13   N10  C09  N08    0.00   0.0  0
 C70  CONST_42  H23   C23  C11  C02    0.00   0.0  0
 C70  CONST_43  H19   C19  C11  C02    0.00   0.0  0
 C70  CONST_44  H01   C01  C02  S03  180.00   0.0  0
 C70  CONST_45  H22   C22  C23  C11  180.00   0.0  0
 C70  CONST_46  H20   C20  C19  C11  180.00   0.0  0
 C70  CONST_47  HN10  N10  C09  C05    0.00   0.0  0
 C70  CONST_48  HN25  N25  C12  C06    0.00   0.0  0
 C70  CONST_49  HN2A  N25  C12  C06  180.00   0.0  0
 C70  Var_01    C16   C17  C18  C13  -52.91  30.0  1
 C70  Var_02    C16   N15  C14  C13   62.73  30.0  1
 C70  Var_03    C17   C16  N15  C14  -62.30  30.0  1
 C70  Var_04    C18   C17  C16  N15   56.53  30.0  1
 C70  Var_05    O26   C12  C06  C04   -0.12  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 C70  chir_01  C13  N10  C18  C14  negativ

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
 C70  plan-1  C02   0.020
 C70  plan-1  C11   0.020
 C70  plan-1  C19   0.020
 C70  plan-1  C20   0.020
 C70  plan-1  C21   0.020
 C70  plan-1  C22   0.020
 C70  plan-1  C23   0.020
 C70  plan-1  CL24  0.020
 C70  plan-1  H19   0.020
 C70  plan-1  H20   0.020
 C70  plan-1  H22   0.020
 C70  plan-1  H23   0.020
 C70  plan-2  C01   0.020
 C70  plan-2  C02   0.020
 C70  plan-2  S03   0.020
 C70  plan-2  C04   0.020
 C70  plan-2  C05   0.020
 C70  plan-2  C06   0.020
 C70  plan-2  N07   0.020
 C70  plan-2  N08   0.020
 C70  plan-2  C09   0.020
 C70  plan-2  N10   0.020
 C70  plan-2  C11   0.020
 C70  plan-2  C12   0.020
 C70  plan-2  H01   0.020
 C70  plan-3  C09   0.020
 C70  plan-3  N10   0.020
 C70  plan-3  C13   0.020
 C70  plan-3  HN10  0.020
 C70  plan-4  C06   0.020
 C70  plan-4  C12   0.020
 C70  plan-4  N25   0.020
 C70  plan-4  O26   0.020
 C70  plan-4  HN25  0.020
 C70  plan-4  HN2A  0.020

