# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 00:53:33 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@]1(c2cc(cc(c2)c3sc(cc3)[S](=O)(=O)N(C)C)C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N
#
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
 G45  G45  5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide  ligand  59  35  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G45
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
 G45  N9   N  NS    0  -0.284   2.3512  -0.4645  -3.6106
 G45  C8   C  CSP   0   0.031   2.5792   0.1503  -2.6557
 G45  N7   N  NH2   0  -0.834   2.7214   2.9327  -2.8123
 G45  C5   C  CR56  0  -0.154   2.8583   1.2145   0.8876
 G45  C6   C  CR56  0   0.463   2.7579   2.5744   0.6187
 G45  C2   C  CR6   0   0.614   2.7830   2.2781  -1.6491
 G45  C4   C  CR6   0  -0.168   3.0903   0.1889  -0.1805
 G45  O35  O  OS    0  -0.642  -6.1879   0.6995  -1.3295
 G45  O34  O  OS    0  -0.650  -4.5894   2.4161  -0.4039
 G45  N31  N  N     0  -0.529  -5.8512   0.9043   1.1402
 G45  C33  C  CH3   0  -0.540  -6.5802  -0.3403   1.3597
 G45  C32  C  CH3   0  -0.546  -5.0090   1.2917   2.2679
 G45  C28  C  CR5   0  -0.447  -3.8680  -0.0540  -0.4679
 G45  C27  C  CR15  0  -0.131  -3.9561  -1.3731  -0.8104
 G45  C26  C  CR15  0  -0.216  -2.7129  -2.0308  -0.6887
 G45  S29  S  S2    0   0.316  -2.2836   0.3955   0.0094
 G45  C25  C  CR5   0  -0.211  -1.7089  -1.2043  -0.2564
 G45  C21  C  CR6   0   0.174  -0.3081  -1.5449  -0.0102
 G45  C20  C  CR16  0  -0.332   0.0185  -2.8165   0.4546
 G45  C19  C  CR6   0   0.061   1.3493  -3.1215   0.6988
 G45  C23  C  CSP   0   0.052   1.6913  -4.4186   1.1895
 G45  N24  N  NS    0  -0.244   1.9682  -5.4642   1.5855
 G45  C18  C  CR16  0  -0.354   2.3620  -2.1829   0.4920
 G45  C22  C  CR16  0  -0.323   0.7101  -0.6211  -0.2245
 G45  C17  C  CR6   0   0.207   2.0491  -0.9186   0.0185
 G45  C14  C  CH1   0  -0.221   4.5564  -0.3333  -0.1166
 G45  C16  C  CH3   0  -0.680   4.9174  -1.2874  -1.2550
 G45  C15  C  CH3   0  -0.662   5.5683   0.8067  -0.0860
 G45  C3   C  CR6   0  -0.224   2.8183   0.9121  -1.4987
 G45  C10  C  CR5   0   0.372   2.7251   1.1517   2.2632
 G45  C13  C  CH3   0  -0.752   2.7236   0.0048   3.2063
 G45  N11  N  NR15  0  -0.491   2.5689   2.4247   2.6673
 G45  N12  N  N     0  -0.292   2.5825   3.3210   1.6763
 G45  O1   O  O     0  -0.452   2.8334   3.1304  -0.6140
 G45  H1   H  HNH2  0   0.423   2.6495   2.4250  -3.6780
 G45  H2   H  HNH2  0   0.418   2.4094   3.8902  -2.8292
 G45  H3   H  HCH3  0   0.271  -7.3086  -0.5090   0.5724
 G45  H4   H  HCH3  0   0.238  -5.9164  -1.2082   1.4348
 G45  H5   H  HCH3  0   0.272  -7.1204  -0.2445   2.2994
 G45  H6   H  HCH3  0   0.273  -5.6444   1.3510   3.1491
 G45  H7   H  HCH3  0   0.238  -4.2163   0.5637   2.4672
 G45  H8   H  HCH3  0   0.272  -4.5678   2.2713   2.1089
 G45  H9   H  HCR5  0   0.301  -4.8643  -1.8510  -1.1482
 G45  H10  H  HCR5  0   0.285  -2.5601  -3.0712  -0.9375
 G45  H11  H  HCR6  0   0.287  -0.7515  -3.5521   0.6448
 G45  H12  H  HCR6  0   0.294   3.3801  -2.4655   0.7166
 G45  H13  H  HCR6  0   0.262   0.4601   0.3634  -0.6035
 G45  H14  H  HCH1  0   0.237   4.6584  -0.8733   0.8315
 G45  H15  H  HCH3  0   0.233   5.0474  -0.7481  -2.1939
 G45  H16  H  HCH3  0   0.245   5.8661  -1.7777  -1.0333
 G45  H17  H  HCH3  0   0.237   4.1767  -2.0691  -1.4227
 G45  H18  H  HCH3  0   0.239   5.4496   1.4503   0.7846
 G45  H19  H  HCH3  0   0.241   6.5791   0.3984  -0.0557
 G45  H20  H  HCH3  0   0.224   5.4965   1.4272  -0.9818
 G45  H21  H  HCH3  0   0.263   3.6049  -0.6198   3.0676
 G45  H22  H  HCH3  0   0.270   2.7147   0.3446   4.2410
 G45  H23  H  HCH3  0   0.264   1.8484  -0.6275   3.0538
 G45  H24  H  HNR5  0   0.423   2.4407   2.7419   3.6153
 G45  S30  S  S     0   1.377  -5.1851   1.0932  -0.3583

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
 G45  O34  S30  double    1.452  0.020  1.452
 G45  O35  S30  double    1.450  0.020  1.450
 G45  S30  N31  single    1.651  0.020  1.651
 G45  S30  C28  single    1.750  0.020  1.750
 G45  C27  C28  aromatic  1.366  0.020  1.366
 G45  C27  C26  aromatic  1.412  0.020  1.412
 G45  N11  N12  aromatic  1.336  0.020  1.336
 G45  N11  C10  aromatic  1.345  0.020  1.345
 G45  N31  C32  single    1.460  0.020  1.460
 G45  N31  C33  single    1.459  0.020  1.459
 G45  C28  S29  aromatic  1.715  0.020  1.715
 G45  N12  C6   aromatic  1.306  0.020  1.306
 G45  C13  C10  single    1.485  0.020  1.485
 G45  C26  C25  aromatic  1.370  0.020  1.370
 G45  C10  C5   aromatic  1.384  0.020  1.384
 G45  C6   C5   aromatic  1.390  0.020  1.390
 G45  C6   O1   single    1.354  0.020  1.354
 G45  C25  S29  aromatic  1.721  0.020  1.721
 G45  C25  C21  single    1.463  0.020  1.463
 G45  C5   C4   single    1.499  0.020  1.499
 G45  O1   C2   single    1.342  0.020  1.342
 G45  C22  C21  aromatic  1.391  0.020  1.391
 G45  C22  C17  aromatic  1.393  0.020  1.393
 G45  C21  C20  aromatic  1.393  0.020  1.393
 G45  C16  C14  single    1.529  0.020  1.529
 G45  C4   C17  single    1.533  0.020  1.533
 G45  C4   C14  single    1.558  0.020  1.558
 G45  C4   C3   single    1.528  0.020  1.528
 G45  C17  C18  aromatic  1.386  0.020  1.386
 G45  C15  C14  single    1.525  0.020  1.525
 G45  C2   C3   double    1.375  0.020  1.375
 G45  C2   N7   single    1.336  0.020  1.336
 G45  C20  C19  aromatic  1.387  0.020  1.387
 G45  C3   C8   single    1.406  0.020  1.406
 G45  C18  C19  aromatic  1.396  0.020  1.396
 G45  C19  C23  single    1.428  0.020  1.428
 G45  C8   N9   triple    1.158  0.020  1.158
 G45  C23  N24  triple    1.152  0.020  1.152
 G45  N7   H1   single    0.890  0.020  1.040
 G45  N7   H2   single    0.890  0.020  1.040
 G45  C33  H3   single    0.970  0.020  1.090
 G45  C33  H4   single    0.970  0.020  1.090
 G45  C33  H5   single    0.970  0.020  1.090
 G45  C32  H6   single    0.970  0.020  1.090
 G45  C32  H7   single    0.970  0.020  1.090
 G45  C32  H8   single    0.970  0.020  1.090
 G45  C27  H9   single    0.930  0.020  1.080
 G45  C26  H10  single    0.930  0.020  1.080
 G45  C20  H11  single    0.930  0.020  1.080
 G45  C18  H12  single    0.930  0.020  1.080
 G45  C22  H13  single    0.930  0.020  1.080
 G45  C14  H14  single    0.970  0.020  1.090
 G45  C16  H15  single    0.970  0.020  1.090
 G45  C16  H16  single    0.970  0.020  1.090
 G45  C16  H17  single    0.970  0.020  1.090
 G45  C15  H18  single    0.970  0.020  1.090
 G45  C15  H19  single    0.970  0.020  1.090
 G45  C15  H20  single    0.970  0.020  1.090
 G45  C13  H21  single    0.970  0.020  1.090
 G45  C13  H22  single    0.970  0.020  1.090
 G45  C13  H23  single    0.970  0.020  1.090
 G45  N11  H24  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
 G45  C3   C8   N9   180.00  3.000
 G45  H2   N7   H1   116.30  3.000
 G45  H2   N7   C2   119.65  3.000
 G45  H1   N7   C2   120.34  3.000
 G45  C10  C5   C4   133.82  3.000
 G45  C4   C5   C6   122.88  3.000
 G45  C10  C5   C6   103.29  3.000
 G45  O1   C6   N12  120.64  3.000
 G45  O1   C6   C5   125.01  3.000
 G45  N12  C6   C5   114.35  3.000
 G45  O1   C2   C3   123.08  3.000
 G45  C3   C2   N7   125.68  3.000
 G45  O1   C2   N7   111.23  3.000
 G45  C3   C4   C14  111.20  3.000
 G45  C3   C4   C17  109.45  3.000
 G45  C14  C4   C17  113.06  3.000
 G45  C3   C4   C5   105.27  3.000
 G45  C14  C4   C5   110.23  3.000
 G45  C17  C4   C5   107.26  3.000
 G45  C32  N31  C33  113.48  3.000
 G45  C33  N31  S30  115.83  3.000
 G45  C32  N31  S30  115.98  3.000
 G45  H5   C33  H4   108.14  3.000
 G45  H5   C33  H3   107.87  3.000
 G45  H4   C33  H3   109.46  3.000
 G45  H5   C33  N31  107.63  3.000
 G45  H4   C33  N31  112.55  3.000
 G45  H3   C33  N31  111.02  3.000
 G45  H8   C32  H7   109.42  3.000
 G45  H8   C32  H6   107.86  3.000
 G45  H7   C32  H6   108.16  3.000
 G45  H8   C32  N31  111.14  3.000
 G45  H7   C32  N31  112.46  3.000
 G45  H6   C32  N31  107.65  3.000
 G45  S29  C28  C27  112.50  3.000
 G45  S29  C28  S30  120.41  3.000
 G45  C27  C28  S30  126.89  3.000
 G45  H9   C27  C26  124.13  3.000
 G45  H9   C27  C28  124.05  3.000
 G45  C26  C27  C28  111.81  3.000
 G45  H10  C26  C25  123.35  3.000
 G45  H10  C26  C27  123.59  3.000
 G45  C25  C26  C27  113.04  3.000
 G45  C25  S29  C28   91.25  3.000
 G45  C21  C25  S29  120.70  3.000
 G45  C21  C25  C26  127.90  3.000
 G45  S29  C25  C26  111.40  3.000
 G45  C22  C21  C20  119.08  3.000
 G45  C20  C21  C25  119.57  3.000
 G45  C22  C21  C25  121.36  3.000
 G45  H11  C20  C19  120.16  3.000
 G45  H11  C20  C21  120.84  3.000
 G45  C19  C20  C21  118.98  3.000
 G45  C18  C19  C23  119.19  3.000
 G45  C23  C19  C20  119.34  3.000
 G45  C18  C19  C20  121.47  3.000
 G45  N24  C23  C19  180.00  3.000
 G45  H12  C18  C17  121.50  3.000
 G45  H12  C18  C19  118.49  3.000
 G45  C17  C18  C19  120.01  3.000
 G45  H13  C22  C17  118.46  3.000
 G45  H13  C22  C21  119.21  3.000
 G45  C17  C22  C21  122.33  3.000
 G45  C22  C17  C18  118.13  3.000
 G45  C18  C17  C4   123.37  3.000
 G45  C22  C17  C4   118.42  3.000
 G45  H14  C14  C15  106.82  3.000
 G45  H14  C14  C16  108.35  3.000
 G45  C15  C14  C16  108.96  3.000
 G45  H14  C14  C4   106.75  3.000
 G45  C15  C14  C4   112.02  3.000
 G45  C16  C14  C4   113.64  3.000
 G45  H17  C16  H16  107.46  3.000
 G45  H17  C16  H15  107.65  3.000
 G45  H16  C16  H15  107.08  3.000
 G45  H17  C16  C14  113.69  3.000
 G45  H16  C16  C14  109.55  3.000
 G45  H15  C16  C14  111.14  3.000
 G45  H20  C15  H19  107.24  3.000
 G45  H20  C15  H18  108.22  3.000
 G45  H19  C15  H18  107.46  3.000
 G45  H20  C15  C14  111.40  3.000
 G45  H19  C15  C14  109.62  3.000
 G45  H18  C15  C14  112.68  3.000
 G45  C4   C3   C2   124.70  3.000
 G45  C2   C3   C8   116.36  3.000
 G45  C4   C3   C8   118.94  3.000
 G45  N11  C10  C13  122.70  3.000
 G45  C13  C10  C5   131.81  3.000
 G45  N11  C10  C5   105.49  3.000
 G45  H23  C13  H22  107.90  3.000
 G45  H23  C13  H21  107.40  3.000
 G45  H22  C13  H21  107.85  3.000
 G45  H23  C13  C10  111.09  3.000
 G45  H22  C13  C10  111.25  3.000
 G45  H21  C13  C10  111.18  3.000
 G45  H24  N11  N12  119.19  3.000
 G45  H24  N11  C10  126.54  3.000
 G45  N12  N11  C10  114.26  3.000
 G45  N11  N12  C6   102.61  3.000
 G45  C2   O1   C6   116.06  3.000
 G45  C28  S30  N31  106.59  3.000
 G45  C28  S30  O34  106.65  3.000
 G45  N31  S30  O34  107.36  3.000
 G45  C28  S30  O35  107.49  3.000
 G45  N31  S30  O35  107.32  3.000
 G45  O34  S30  O35  120.67  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
 G45  CONST_01  N12  N11  C10  C5      0.00   0.0  0
 G45  CONST_02  N11  N12  C6   C5      0.00   0.0  0
 G45  CONST_03  C10  N11  N12  C6      0.00   0.0  0
 G45  CONST_04  N11  C10  C5   C6      0.00   0.0  0
 G45  CONST_05  C25  C26  C27  C28     0.00   0.0  0
 G45  CONST_06  C26  C25  S29  C28     0.00   0.0  0
 G45  CONST_07  C21  C25  S29  C28   180.00   0.0  0
 G45  CONST_08  C25  S29  C28  C27     0.00   0.0  0
 G45  CONST_09  S29  C25  C26  C27     0.00   0.0  0
 G45  CONST_10  C21  C25  C26  C27   180.00   0.0  0
 G45  CONST_11  S29  C28  C27  C26     0.00   0.0  0
 G45  CONST_16  C17  C22  C21  C25   180.00   0.0  0
 G45  CONST_17  C19  C20  C21  C25   180.00   0.0  0
 G45  CONST_18  C18  C17  C22  C21     0.00   0.0  0
 G45  CONST_19  C18  C19  C20  C21     0.00   0.0  0
 G45  CONST_20  C17  C22  C21  C20     0.00   0.0  0
 G45  CONST_21  C17  C18  C19  C20     0.00   0.0  0
 G45  CONST_22  C22  C21  C20  C19     0.00   0.0  0
 G45  CONST_23  C22  C17  C18  C19     0.00   0.0  0
 G45  CONST_24  N12  C6   C5   C10     0.00   0.0  0
 G45  CONST_25  C21  C22  C17  C4    180.00   0.0  0
 G45  CONST_26  C19  C18  C17  C4    180.00   0.0  0
 G45  CONST_27  C13  C10  C5   C6    180.00   0.0  0
 G45  CONST_28  C13  C10  C5   C4      0.00   0.0  0
 G45  CONST_29  C26  C27  C28  S30   180.00   0.0  0
 G45  CONST_30  C25  S29  C28  S30   180.00   0.0  0
 G45  CONST_31  C23  C19  C20  C21   180.00   0.0  0
 G45  CONST_32  C17  C18  C19  C23   180.00   0.0  0
 G45  CONST_33  N12  N11  C10  C13   180.00   0.0  0
 G45  CONST_34  H24  N11  C10  C5    180.00   0.0  0
 G45  CONST_35  H13  C22  C17  C4      0.00   0.0  0
 G45  CONST_36  H12  C18  C17  C4      0.00   0.0  0
 G45  CONST_37  H10  C26  C27  C28   180.00   0.0  0
 G45  CONST_38  H9   C27  C28  S29   180.00   0.0  0
 G45  CONST_39  H11  C20  C21  C25     0.00   0.0  0
 G45  Var_01    C3   C2   O1   C6     -7.77  30.0  1
 G45  Var_02    N12  C6   O1   C2   -168.96  30.0  1
 G45  Var_03    O1   C2   C3   C4     -7.94  30.0  1
 G45  Var_04    C27  C28  S30  O35   -30.82  30.0  2
 G45  Var_05    H21  C13  C10  C5     52.89  30.0  2
 G45  Var_06    H1   N7   C2   C3      3.12  30.0  2
 G45  Var_07    C28  S30  N31  C33   -69.78  30.0  2
 G45  Var_08    H15  C16  C14  C4     74.14  30.0  3
 G45  Var_09    H18  C15  C14  C4     61.18  30.0  3
 G45  Var_10    H6   C32  N31  S30   166.19  30.0  3
 G45  Var_11    H3   C33  N31  S30   -51.23  30.0  3

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
 G45  chir_01  C4  C17  C5  C3  positiv

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
 G45  plan-1  C28  0.020
 G45  plan-1  C27  0.020
 G45  plan-1  C26  0.020
 G45  plan-1  S29  0.020
 G45  plan-1  C25  0.020
 G45  plan-1  C21  0.020
 G45  plan-1  H9   0.020
 G45  plan-1  H10  0.020
 G45  plan-1  S30  0.020
 G45  plan-2  C4   0.020
 G45  plan-2  C25  0.020
 G45  plan-2  C21  0.020
 G45  plan-2  C20  0.020
 G45  plan-2  C19  0.020
 G45  plan-2  C23  0.020
 G45  plan-2  N24  0.020
 G45  plan-2  C18  0.020
 G45  plan-2  C22  0.020
 G45  plan-2  C17  0.020
 G45  plan-2  H11  0.020
 G45  plan-2  H12  0.020
 G45  plan-2  H13  0.020
 G45  plan-3  C5   0.020
 G45  plan-3  C6   0.020
 G45  plan-3  C4   0.020
 G45  plan-3  C10  0.020
 G45  plan-3  C13  0.020
 G45  plan-3  N11  0.020
 G45  plan-3  N12  0.020
 G45  plan-3  O1   0.020
 G45  plan-3  H24  0.020

