# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 00:38:01 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: 6-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]indeno[1,2-c]pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CC(CCN1)n2cc(C3=CC4=CC5=CN=NC5=C4C=C3)c(n2)c6ccncc6
#
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
 SM7  SM7  6-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]indeno[1,2-c]pyrazole  ligand  49  29  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SM7
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
 SM7  C1    C  CR5   0  -0.191  -0.7426   0.1255  -0.1448
 SM7  C2    C  CR5   0   0.298  -1.2740  -1.1190   0.2725
 SM7  N3    N  N     0  -0.296  -2.5930  -1.0535   0.3718
 SM7  N4    N  NR5   0  -0.283  -2.9253   0.1812   0.0311
 SM7  C5    C  CR15  0   0.047  -1.8564   0.9263  -0.2909
 SM7  C6    C  CR6   0   0.025   0.6476   0.5388  -0.3403
 SM7  C7    C  CR6   0   0.120  -0.5870  -2.3831   0.5456
 SM7  C8    C  CR16  0  -0.360  -1.0629  -3.2631   1.5159
 SM7  C9    C  CR16  0  -0.061  -0.3949  -4.4579   1.7265
 SM7  N10   N  N     0  -0.409   0.6901  -4.8252   1.0530
 SM7  C11   C  CR16  0  -0.057   1.1383  -3.9896   0.1234
 SM7  C12   C  CR16  0  -0.382   0.5432  -2.7732  -0.1695
 SM7  C13   C  CH1   0  -0.083  -4.3231   0.5920   0.0166
 SM7  C14   C  CH2   0  -0.448  -4.7815   0.9676  -1.3888
 SM7  C15   C  CH2   0  -0.322  -6.2475   1.4037  -1.3546
 SM7  N16   N  NH1   0  -0.572  -6.5243   2.4696  -0.4077
 SM7  C17   C  CH2   0  -0.323  -6.0603   2.1355   0.9275
 SM7  C18   C  CH2   0  -0.448  -4.5844   1.7365   0.9904
 SM7  C19   C  CR16  0  -0.318   1.0070   1.2931  -1.4478
 SM7  C20   C  CR16  0  -0.277   2.3264   1.7281  -1.6492
 SM7  C21   C  CR56  0   0.099   3.2742   1.3825  -0.7237
 SM7  C22   C  CR56  0   0.089   2.9224   0.6157   0.4126
 SM7  C23   C  CR16  0  -0.351   1.6321   0.1995   0.6146
 SM7  C24   C  CR55  0   0.193   4.7128   1.6316  -0.5849
 SM7  C25   C  CR55  0   0.005   5.1612   1.0026   0.6355
 SM7  C26   C  CR15  0  -0.299   4.1242   0.3962   1.2469
 SM7  N27   N  N     0  -0.295   5.6686   2.2222  -1.2002
 SM7  N28   N  N     0  -0.292   6.8438   2.0246  -0.4200
 SM7  C29   C  CR15  0  -0.079   6.5652   1.3288   0.6310
 SM7  H5    H  HCR5  0   0.306  -1.9379   1.9640  -0.5738
 SM7  H8    H  HCR6  0   0.266  -1.9359  -3.0213   2.1066
 SM7  H9    H  HCR6  0   0.265  -0.7551  -5.1489   2.4808
 SM7  H11   H  HCR6  0   0.266   2.0179  -4.3037  -0.4277
 SM7  H12   H  HCR6  0   0.271   0.9522  -2.1577  -0.9590
 SM7  H13   H  HCH1  0   0.270  -4.8759  -0.2900   0.3482
 SM7  H14   H  HCH2  0   0.231  -4.1677   1.7887  -1.7732
 SM7  H14A  H  HCH2  0   0.249  -4.6540   0.1203  -2.0665
 SM7  H15   H  HCH2  0   0.246  -6.5600   1.7227  -2.3500
 SM7  H15A  H  HCH2  0   0.224  -6.8724   0.5433  -1.0923
 SM7  HN16  H  HNH1  0   0.342  -6.0611   3.3167  -0.7166
 SM7  H17   H  HCH2  0   0.246  -6.2418   2.9832   1.5899
 SM7  H17A  H  HCH2  0   0.224  -6.6710   1.3081   1.3043
 SM7  H18   H  HCH2  0   0.250  -4.3149   1.4379   2.0062
 SM7  H18A  H  HCH2  0   0.230  -3.9651   2.6009   0.7288
 SM7  H19   H  HCR6  0   0.266   0.2549   1.5423  -2.1851
 SM7  H20   H  HCR6  0   0.270   2.5758   2.3144  -2.5236
 SM7  H23   H  HCR6  0   0.273   1.3640  -0.3677   1.4969
 SM7  H26   H  HCR5  0   0.292   4.1256  -0.1608   2.1741
 SM7  H29   H  HCR5  0   0.286   7.3241   1.0687   1.3545

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
 SM7  C2   C1    aromatic  1.416  0.020  1.416
 SM7  C1   C5    aromatic  1.380  0.020  1.380
 SM7  C1   C6    single    1.463  0.020  1.463
 SM7  C7   C2    single    1.464  0.020  1.464
 SM7  N3   C2    aromatic  1.324  0.020  1.324
 SM7  N3   N4    aromatic  1.323  0.020  1.323
 SM7  C13  N4    single    1.457  0.020  1.457
 SM7  N4   C5    aromatic  1.342  0.020  1.342
 SM7  C5   H5    single    0.930  0.020  1.080
 SM7  C23  C6    double    1.413  0.020  1.413
 SM7  C6   C19   single    1.387  0.020  1.387
 SM7  C12  C7    aromatic  1.393  0.020  1.393
 SM7  C7   C8    aromatic  1.394  0.020  1.394
 SM7  C9   C8    aromatic  1.385  0.020  1.385
 SM7  C8   H8    single    0.930  0.020  1.080
 SM7  N10  C9    aromatic  1.329  0.020  1.329
 SM7  C9   H9    single    0.930  0.020  1.080
 SM7  C11  N10   aromatic  1.328  0.020  1.328
 SM7  C11  C12   aromatic  1.386  0.020  1.386
 SM7  C11  H11   single    0.930  0.020  1.080
 SM7  C12  H12   single    0.930  0.020  1.080
 SM7  C13  C14   single    1.525  0.020  1.525
 SM7  C13  C18   single    1.525  0.020  1.525
 SM7  C13  H13   single    0.970  0.020  1.090
 SM7  C14  C15   single    1.530  0.020  1.530
 SM7  C14  H14   single    0.970  0.020  1.090
 SM7  C14  H14A  single    0.970  0.020  1.090
 SM7  C15  N16   single    1.452  0.020  1.452
 SM7  C15  H15   single    0.970  0.020  1.090
 SM7  C15  H15A  single    0.970  0.020  1.090
 SM7  C17  N16   single    1.452  0.020  1.452
 SM7  N16  HN16  single    0.890  0.020  1.040
 SM7  C18  C17   single    1.530  0.020  1.530
 SM7  C17  H17   single    0.970  0.020  1.090
 SM7  C17  H17A  single    0.970  0.020  1.090
 SM7  C18  H18   single    0.970  0.020  1.090
 SM7  C18  H18A  single    0.970  0.020  1.090
 SM7  C19  C20   double    1.404  0.020  1.404
 SM7  C19  H19   single    0.930  0.020  1.080
 SM7  C21  C20   single    1.369  0.020  1.369
 SM7  C20  H20   single    0.930  0.020  1.080
 SM7  C22  C21   single    1.415  0.020  1.415
 SM7  C21  C24   double    1.467  0.020  1.467
 SM7  C26  C22   double    1.479  0.020  1.479
 SM7  C23  C22   single    1.371  0.020  1.371
 SM7  C23  H23   single    0.930  0.020  1.080
 SM7  C25  C24   single    1.444  0.020  1.444
 SM7  C24  N27   single    1.281  0.020  1.281
 SM7  C26  C25   single    1.348  0.020  1.348
 SM7  C25  C29   double    1.441  0.020  1.441
 SM7  C26  H26   single    0.930  0.020  1.080
 SM7  N28  N27   double    1.424  0.020  1.424
 SM7  C29  N28   single    1.291  0.020  1.291
 SM7  C29  H29   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
 SM7  C6    C1   C5   126.08  3.000
 SM7  C6    C1   C2   130.10  3.000
 SM7  C5    C1   C2   103.79  3.000
 SM7  C7    C2   N3   119.73  3.000
 SM7  N3    C2   C1   110.64  3.000
 SM7  C7    C2   C1   129.60  3.000
 SM7  N4    N3   C2   106.08  3.000
 SM7  C13   N4   C5   127.24  3.000
 SM7  C5    N4   N3   112.32  3.000
 SM7  C13   N4   N3   120.43  3.000
 SM7  H5    C5   N4   122.47  3.000
 SM7  H5    C5   C1   130.33  3.000
 SM7  N4    C5   C1   107.18  3.000
 SM7  C23   C6   C19  119.31  3.000
 SM7  C19   C6   C1   120.42  3.000
 SM7  C23   C6   C1   120.25  3.000
 SM7  C12   C7   C8   117.23  3.000
 SM7  C8    C7   C2   120.98  3.000
 SM7  C12   C7   C2   121.77  3.000
 SM7  H8    C8   C9   119.95  3.000
 SM7  H8    C8   C7   120.98  3.000
 SM7  C9    C8   C7   119.07  3.000
 SM7  H9    C9   N10  116.59  3.000
 SM7  H9    C9   C8   119.68  3.000
 SM7  N10   C9   C8   123.73  3.000
 SM7  C11   N10  C9   117.16  3.000
 SM7  H11   C11  C12  119.68  3.000
 SM7  H11   C11  N10  116.57  3.000
 SM7  C12   C11  N10  123.75  3.000
 SM7  H12   C12  C11  119.45  3.000
 SM7  H12   C12  C7   121.48  3.000
 SM7  C11   C12  C7   119.06  3.000
 SM7  H13   C13  C18  108.99  3.000
 SM7  H13   C13  C14  109.05  3.000
 SM7  C18   C13  C14  110.61  3.000
 SM7  H13   C13  N4   104.76  3.000
 SM7  C18   C13  N4   111.69  3.000
 SM7  C14   C13  N4   111.52  3.000
 SM7  H14A  C14  H14  107.36  3.000
 SM7  H14A  C14  C15  110.29  3.000
 SM7  H14   C14  C15  109.34  3.000
 SM7  H14A  C14  C13  110.22  3.000
 SM7  H14   C14  C13  109.86  3.000
 SM7  C15   C14  C13  109.73  3.000
 SM7  H15A  C15  H15  106.54  3.000
 SM7  H15A  C15  N16  108.16  3.000
 SM7  H15   C15  N16  109.01  3.000
 SM7  H15A  C15  C14  109.16  3.000
 SM7  H15   C15  C14  109.72  3.000
 SM7  N16   C15  C14  113.98  3.000
 SM7  HN16  N16  C17  109.05  3.000
 SM7  HN16  N16  C15  109.12  3.000
 SM7  C17   N16  C15  111.69  3.000
 SM7  H17A  C17  H17  106.58  3.000
 SM7  H17A  C17  C18  109.07  3.000
 SM7  H17   C17  C18  109.77  3.000
 SM7  H17A  C17  N16  108.17  3.000
 SM7  H17   C17  N16  109.04  3.000
 SM7  C18   C17  N16  113.95  3.000
 SM7  H18A  C18  H18  107.36  3.000
 SM7  H18A  C18  C17  109.26  3.000
 SM7  H18   C18  C17  110.33  3.000
 SM7  H18A  C18  C13  110.05  3.000
 SM7  H18   C18  C13  110.25  3.000
 SM7  C17   C18  C13  109.55  3.000
 SM7  H19   C19  C20  118.95  3.000
 SM7  H19   C19  C6   119.27  3.000
 SM7  C20   C19  C6   121.77  3.000
 SM7  H20   C20  C21  121.57  3.000
 SM7  H20   C20  C19  120.04  3.000
 SM7  C21   C20  C19  118.39  3.000
 SM7  C24   C21  C22  105.06  3.000
 SM7  C24   C21  C20  134.44  3.000
 SM7  C22   C21  C20  120.49  3.000
 SM7  C26   C22  C23  129.54  3.000
 SM7  C23   C22  C21  121.12  3.000
 SM7  C26   C22  C21  109.34  3.000
 SM7  H23   C23  C22  120.82  3.000
 SM7  H23   C23  C6   120.27  3.000
 SM7  C22   C23  C6   118.91  3.000
 SM7  N27   C24  C25  112.02  3.000
 SM7  N27   C24  C21  139.88  3.000
 SM7  C25   C24  C21  108.09  3.000
 SM7  C29   C25  C26  148.49  3.000
 SM7  C29   C25  C24  101.61  3.000
 SM7  C26   C25  C24  109.90  3.000
 SM7  H26   C26  C25  128.28  3.000
 SM7  H26   C26  C22  124.11  3.000
 SM7  C25   C26  C22  107.61  3.000
 SM7  N28   N27  C24  106.77  3.000
 SM7  C29   N28  N27  110.04  3.000
 SM7  H29   C29  N28  121.56  3.000
 SM7  H29   C29  C25  128.88  3.000
 SM7  N28   C29  C25  109.56  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
 SM7  CONST_03  N4   N3   C2   C1     0.00   0.0  0
 SM7  CONST_04  N3   N4   C5   C1     0.00   0.0  0
 SM7  CONST_05  N4   C5   C1   C2     0.00   0.0  0
 SM7  CONST_06  C11  C12  C7   C2   180.00   0.0  0
 SM7  CONST_07  C9   C8   C7   C2   180.00   0.0  0
 SM7  CONST_08  C5   N4   N3   C2     0.00   0.0  0
 SM7  CONST_09  C5   C1   C2   N3     0.00   0.0  0
 SM7  CONST_12  C7   C2   N3   N4   180.00   0.0  0
 SM7  CONST_13  C7   C2   C1   C5   180.00   0.0  0
 SM7  CONST_14  N10  C11  C12  C7     0.00   0.0  0
 SM7  CONST_15  N10  C9   C8   C7     0.00   0.0  0
 SM7  CONST_16  C11  C12  C7   C8     0.00   0.0  0
 SM7  CONST_17  C11  N10  C9   C8     0.00   0.0  0
 SM7  CONST_18  C12  C7   C8   C9     0.00   0.0  0
 SM7  CONST_19  C12  C11  N10  C9     0.00   0.0  0
 SM7  CONST_20  C13  N4   C5   C1   180.00   0.0  0
 SM7  CONST_21  C13  N4   N3   C2   180.00   0.0  0
 SM7  CONST_22  C6   C1   C2   N3   180.00   0.0  0
 SM7  CONST_23  C6   C1   C5   N4   180.00   0.0  0
 SM7  CONST_24  C7   C2   C1   C6     0.00   0.0  0
 SM7  CONST_25  H5   C5   C1   C2   180.00   0.0  0
 SM7  CONST_26  H12  C12  C7   C2     0.00   0.0  0
 SM7  CONST_27  H8   C8   C7   C2     0.00   0.0  0
 SM7  CONST_28  H11  C11  C12  C7   180.00   0.0  0
 SM7  CONST_29  H9   C9   C8   C7   180.00   0.0  0
 SM7  Var_01    C23  C6   C1   C2   -44.27  30.0  2
 SM7  Var_02    N16  C15  C14  C13   54.46  30.0  1
 SM7  Var_03    N16  C17  C18  C13  -54.88  30.0  1
 SM7  Var_04    C17  N16  C15  C14  -53.80  30.0  1
 SM7  Var_05    C18  C17  N16  C15   54.06  30.0  1

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
 SM7  chir_01  C13  N4  C14  C18  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
 SM7  plan-1  C1   0.020
 SM7  plan-1  C2   0.020
 SM7  plan-1  N3   0.020
 SM7  plan-1  N4   0.020
 SM7  plan-1  C5   0.020
 SM7  plan-1  C6   0.020
 SM7  plan-1  C7   0.020
 SM7  plan-1  C13  0.020
 SM7  plan-1  H5   0.020
 SM7  plan-2  C2   0.020
 SM7  plan-2  C7   0.020
 SM7  plan-2  C8   0.020
 SM7  plan-2  C9   0.020
 SM7  plan-2  N10  0.020
 SM7  plan-2  C11  0.020
 SM7  plan-2  C12  0.020
 SM7  plan-2  H8   0.020
 SM7  plan-2  H9   0.020
 SM7  plan-2  H11  0.020
 SM7  plan-2  H12  0.020
 SM7  plan-3  C1   0.020
 SM7  plan-3  C6   0.020
 SM7  plan-3  C19  0.020
 SM7  plan-3  C20  0.020
 SM7  plan-3  C21  0.020
 SM7  plan-3  C22  0.020
 SM7  plan-3  C23  0.020
 SM7  plan-3  C24  0.020
 SM7  plan-3  C25  0.020
 SM7  plan-3  C26  0.020
 SM7  plan-3  N27  0.020
 SM7  plan-3  N28  0.020
 SM7  plan-3  C29  0.020
 SM7  plan-3  H19  0.020
 SM7  plan-3  H20  0.020
 SM7  plan-3  H23  0.020
 SM7  plan-3  H26  0.020
 SM7  plan-3  H29  0.020

