# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 21:17:51 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1=CC2=C3N=NC(=C3C=C2C=C1N[S](C)(=O)=O)NCc4c(C)cccc4C
#
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
 KLP  KLP  N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide  ligand  51  29  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KLP
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
 KLP  C1   C  CH3   0  -0.791   5.9453   1.0016   1.8366
 KLP  C6   C  CR6   0   0.177   3.6753   0.2617  -0.4566
 KLP  C7   C  CR16  0  -0.304   2.4548   0.9188  -0.5931
 KLP  C8   C  CR56  0   0.021   1.2880   0.2224  -0.3585
 KLP  C11  C  CR55  0   0.152  -0.0590  -1.5498   0.1364
 KLP  N13  N  N     0  -0.412  -2.1134  -2.2448   0.3513
 KLP  C16  C  CH2   0  -0.365  -4.6501  -0.9923   0.0823
 KLP  C17  C  CR6   0  -0.030  -5.7698   0.0069  -0.0263
 KLP  C18  C  CR6   0   0.097  -6.3578   0.2620  -1.2720
 KLP  C19  C  CH3   0  -0.750  -5.9002  -0.4488  -2.5157
 KLP  C21  C  CR16  0  -0.233  -7.8176   1.8772  -0.2272
 KLP  C23  C  CR6   0   0.098  -6.1906   0.7018   1.1154
 KLP  C24  C  CH3   0  -0.751  -5.5537   0.4634   2.4559
 KLP  C27  C  CR6   0   0.402   3.7188  -1.0958  -0.0965
 KLP  O28  O  O2    0  -0.463   4.9387  -1.6303   0.0065
 KLP  S2   S  S     0   1.320   5.4902   1.9952   0.4350
 KLP  O3   O  OS    0  -0.657   4.4072   2.8737   0.8432
 KLP  O4   O  OS    0  -0.666   6.6935   2.5612  -0.1510
 KLP  N5   N  NC1   0  -0.807   4.8772   0.9621  -0.7147
 KLP  C9   C  CR15  0  -0.317  -0.1110   0.6622  -0.4335
 KLP  C10  C  CR55  0  -0.007  -0.8831  -0.4044  -0.1341
 KLP  N12  N  N     0  -0.264  -0.7678  -2.5892   0.4103
 KLP  C14  C  CR5   0   0.468  -2.2128  -0.9649   0.0350
 KLP  N15  N  NH1   0  -0.646  -3.3691  -0.3296  -0.0959
 KLP  C20  C  CR16  0  -0.321  -7.3862   1.1974  -1.3548
 KLP  C22  C  CR16  0  -0.321  -7.2186   1.6329   0.9983
 KLP  C25  C  CR56  0   0.144   1.3363  -1.1472  -0.0058
 KLP  C26  C  CR16  0  -0.449   2.5320  -1.8130   0.1205
 KLP  C29  C  CH3   0  -0.444   5.0694  -3.0005   0.3491
 KLP  H1   H  HCH3  0   0.290   5.0645   0.4965   2.2256
 KLP  H2   H  HCH3  0   0.294   6.7004   0.2786   1.5404
 KLP  H3   H  HCH3  0   0.308   6.3483   1.6706   2.5953
 KLP  H4   H  HCR6  0   0.276   2.4401   1.9573  -0.8950
 KLP  H5   H  HCH2  0   0.270  -4.6598  -1.4901   1.0543
 KLP  H6   H  HCH2  0   0.271  -4.7564  -1.7853  -0.6614
 KLP  H7   H  HCH3  0   0.252  -6.0883  -1.5226  -2.4614
 KLP  H8   H  HCH3  0   0.255  -6.4212  -0.0684  -3.3927
 KLP  H9   H  HCH3  0   0.245  -4.8303  -0.3199  -2.6872
 KLP  H10  H  HCR6  0   0.254  -8.6180   2.6019  -0.3036
 KLP  H11  H  HCH3  0   0.246  -4.4726   0.6075   2.4247
 KLP  H12  H  HCH3  0   0.255  -5.9559   1.1461   3.2032
 KLP  H13  H  HCH3  0   0.251  -5.7295  -0.5535   2.8131
 KLP  H14  H  HNC1  0   0.419   5.6086   0.4221  -1.1665
 KLP  H15  H  HCR5  0   0.281  -0.4208   1.6668  -0.6898
 KLP  H16  H  HNH1  0   0.416  -3.3603   0.6442  -0.3511
 KLP  H17  H  HCR6  0   0.247  -7.8496   1.3950  -2.3138
 KLP  H18  H  HCR6  0   0.247  -7.5486   2.1742   1.8767
 KLP  H19  H  HCR6  0   0.292   2.5507  -2.8602   0.3878
 KLP  H20  H  HCH3  0   0.270   6.1359  -3.2028   0.3879
 KLP  H21  H  HCH3  0   0.239   4.6309  -3.2150   1.3257
 KLP  H22  H  HCH3  0   0.240   4.6108  -3.6474  -0.4017

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
 KLP  C29  O28  single    1.418  0.020  1.418
 KLP  O28  C27  single    1.336  0.020  1.336
 KLP  O4   S2   double    1.453  0.020  1.453
 KLP  C27  C26  double    1.404  0.020  1.404
 KLP  C27  C6   single    1.405  0.020  1.405
 KLP  N5   S2   single    1.663  0.020  1.663
 KLP  N5   C6   single    1.415  0.020  1.415
 KLP  C26  C25  single    1.374  0.020  1.374
 KLP  S2   O3   double    1.453  0.020  1.453
 KLP  S2   C1   single    1.777  0.020  1.777
 KLP  C6   C7   double    1.393  0.020  1.393
 KLP  C25  C11  double    1.459  0.020  1.459
 KLP  C25  C8   single    1.415  0.020  1.415
 KLP  C7   C8   single    1.379  0.020  1.379
 KLP  N12  C11  single    1.288  0.020  1.288
 KLP  N12  N13  double    1.390  0.020  1.390
 KLP  C11  C10  single    1.437  0.020  1.437
 KLP  C8   C9   double    1.468  0.020  1.468
 KLP  N13  C14  single    1.322  0.020  1.322
 KLP  C10  C9   single    1.350  0.020  1.350
 KLP  C10  C14  double    1.453  0.020  1.453
 KLP  C14  N15  single    1.326  0.020  1.326
 KLP  N15  C16  single    1.453  0.020  1.453
 KLP  C16  C17  single    1.505  0.020  1.505
 KLP  C19  C18  single    1.504  0.020  1.504
 KLP  C17  C18  aromatic  1.401  0.020  1.401
 KLP  C17  C23  aromatic  1.401  0.020  1.401
 KLP  C24  C23  single    1.503  0.020  1.503
 KLP  C18  C20  aromatic  1.393  0.020  1.393
 KLP  C23  C22  aromatic  1.392  0.020  1.392
 KLP  C20  C21  aromatic  1.385  0.020  1.385
 KLP  C22  C21  aromatic  1.386  0.020  1.386
 KLP  C1   H1   single    0.970  0.020  1.090
 KLP  C1   H2   single    0.970  0.020  1.090
 KLP  C1   H3   single    0.970  0.020  1.090
 KLP  C7   H4   single    0.930  0.020  1.080
 KLP  C16  H5   single    0.970  0.020  1.090
 KLP  C16  H6   single    0.970  0.020  1.090
 KLP  C19  H7   single    0.970  0.020  1.090
 KLP  C19  H8   single    0.970  0.020  1.090
 KLP  C19  H9   single    0.970  0.020  1.090
 KLP  C21  H10  single    0.930  0.020  1.080
 KLP  C24  H11  single    0.970  0.020  1.090
 KLP  C24  H12  single    0.970  0.020  1.090
 KLP  C24  H13  single    0.970  0.020  1.090
 KLP  N5   H14  single    0.890  0.020  1.040
 KLP  C9   H15  single    0.930  0.020  1.080
 KLP  N15  H16  single    0.860  0.020  1.020
 KLP  C20  H17  single    0.930  0.020  1.080
 KLP  C22  H18  single    0.930  0.020  1.080
 KLP  C26  H19  single    0.930  0.020  1.080
 KLP  C29  H20  single    0.970  0.020  1.090
 KLP  C29  H21  single    0.970  0.020  1.090
 KLP  C29  H22  single    0.970  0.020  1.090

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
 KLP  H3   C1   H2   109.97  3.000
 KLP  H3   C1   H1   109.63  3.000
 KLP  H2   C1   H1   110.57  3.000
 KLP  H3   C1   S2   107.51  3.000
 KLP  H2   C1   S2   109.57  3.000
 KLP  H1   C1   S2   109.54  3.000
 KLP  N5   C6   C27  119.92  3.000
 KLP  N5   C6   C7   119.53  3.000
 KLP  C27  C6   C7   120.53  3.000
 KLP  H4   C7   C8   121.39  3.000
 KLP  H4   C7   C6   119.49  3.000
 KLP  C8   C7   C6   119.11  3.000
 KLP  C25  C8   C9   109.58  3.000
 KLP  C9   C8   C7   130.26  3.000
 KLP  C25  C8   C7   120.15  3.000
 KLP  C25  C11  N12  140.34  3.000
 KLP  N12  C11  C10  111.59  3.000
 KLP  C25  C11  C10  108.07  3.000
 KLP  C14  N13  N12  108.83  3.000
 KLP  H6   C16  H5   105.92  3.000
 KLP  H6   C16  N15  109.47  3.000
 KLP  H5   C16  N15  108.96  3.000
 KLP  H6   C16  C17  111.13  3.000
 KLP  H5   C16  C17  111.12  3.000
 KLP  N15  C16  C17  110.14  3.000
 KLP  C23  C17  C18  120.54  3.000
 KLP  C23  C17  C16  119.61  3.000
 KLP  C18  C17  C16  119.83  3.000
 KLP  C20  C18  C19  119.54  3.000
 KLP  C20  C18  C17  119.02  3.000
 KLP  C19  C18  C17  121.44  3.000
 KLP  H9   C19  H8   107.54  3.000
 KLP  H9   C19  H7   107.04  3.000
 KLP  H8   C19  H7   107.54  3.000
 KLP  H9   C19  C18  111.87  3.000
 KLP  H8   C19  C18  110.82  3.000
 KLP  H7   C19  C18  111.80  3.000
 KLP  H10  C21  C22  120.00  3.000
 KLP  H10  C21  C20  120.09  3.000
 KLP  C22  C21  C20  119.91  3.000
 KLP  C22  C23  C24  119.60  3.000
 KLP  C22  C23  C17  119.02  3.000
 KLP  C24  C23  C17  121.38  3.000
 KLP  H13  C24  H12  107.44  3.000
 KLP  H13  C24  H11  106.96  3.000
 KLP  H12  C24  H11  107.63  3.000
 KLP  H13  C24  C23  111.79  3.000
 KLP  H12  C24  C23  110.85  3.000
 KLP  H11  C24  C23  111.92  3.000
 KLP  C26  C27  O28  123.76  3.000
 KLP  C26  C27  C6   120.47  3.000
 KLP  O28  C27  C6   115.76  3.000
 KLP  C29  O28  C27  119.30  3.000
 KLP  N5   S2   O4   105.57  3.000
 KLP  N5   S2   O3   107.17  3.000
 KLP  O4   S2   O3   119.67  3.000
 KLP  O3   S2   C1   107.90  3.000
 KLP  N5   S2   C1   106.99  3.000
 KLP  O4   S2   C1   108.88  3.000
 KLP  H14  N5   S2   111.88  3.000
 KLP  H14  N5   C6   115.46  3.000
 KLP  S2   N5   C6   119.64  3.000
 KLP  H15  C9   C10  128.47  3.000
 KLP  H15  C9   C8   124.26  3.000
 KLP  C10  C9   C8   107.27  3.000
 KLP  C14  C10  C9   148.64  3.000
 KLP  C14  C10  C11  101.27  3.000
 KLP  C9   C10  C11  110.09  3.000
 KLP  N13  N12  C11  108.89  3.000
 KLP  N15  C14  C10  127.00  3.000
 KLP  N15  C14  N13  123.58  3.000
 KLP  C10  C14  N13  109.42  3.000
 KLP  H16  N15  C14  118.74  3.000
 KLP  H16  N15  C16  118.68  3.000
 KLP  C14  N15  C16  122.56  3.000
 KLP  H17  C20  C21  119.85  3.000
 KLP  H17  C20  C18  119.41  3.000
 KLP  C21  C20  C18  120.74  3.000
 KLP  H18  C22  C23  119.41  3.000
 KLP  H18  C22  C21  119.83  3.000
 KLP  C23  C22  C21  120.76  3.000
 KLP  C26  C25  C11  133.58  3.000
 KLP  C11  C25  C8   104.99  3.000
 KLP  C26  C25  C8   121.43  3.000
 KLP  H19  C26  C25  120.47  3.000
 KLP  H19  C26  C27  121.24  3.000
 KLP  C25  C26  C27  118.29  3.000
 KLP  H22  C29  H21  109.26  3.000
 KLP  H22  C29  H20  109.07  3.000
 KLP  H21  C29  H20  109.02  3.000
 KLP  H22  C29  O28  111.56  3.000
 KLP  H21  C29  O28  111.64  3.000
 KLP  H20  C29  O28  106.20  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
 KLP  CONST_01  C21  C20  C18  C17     0.00   0.0  0
 KLP  CONST_02  C21  C22  C23  C17     0.00   0.0  0
 KLP  CONST_03  C22  C23  C17  C18     0.00   0.0  0
 KLP  CONST_04  C22  C21  C20  C18     0.00   0.0  0
 KLP  CONST_05  C20  C18  C17  C23     0.00   0.0  0
 KLP  CONST_06  C20  C21  C22  C23     0.00   0.0  0
 KLP  CONST_07  N12  N13  C14  C10     0.00   0.0  0
 KLP  CONST_08  C20  C18  C17  C16   180.00   0.0  0
 KLP  CONST_09  C22  C23  C17  C16   180.00   0.0  0
 KLP  CONST_10  C24  C23  C17  C18   180.00   0.0  0
 KLP  CONST_11  C23  C17  C18  C19   180.00   0.0  0
 KLP  CONST_12  C21  C20  C18  C19   180.00   0.0  0
 KLP  CONST_13  C24  C23  C22  C21   180.00   0.0  0
 KLP  CONST_14  N15  C14  N13  N12   180.00   0.0  0
 KLP  CONST_15  H17  C20  C18  C17   180.00   0.0  0
 KLP  CONST_16  H18  C22  C23  C17   180.00   0.0  0
 KLP  CONST_17  H10  C21  C20  C18   180.00   0.0  0
 KLP  CONST_18  C16  N15  C14  N13     0.00   0.0  0
 KLP  CONST_19  C10  C14  N15  C16   180.00   0.0  0
 KLP  CONST_20  H16  N15  C14  N13   180.00   0.0  0
 KLP  Var_01    S2   N5   C6   C7     78.86  30.0  2
 KLP  Var_02    C14  N15  C16  C17   175.70  30.0  1
 KLP  Var_03    N15  C16  C17  C18    90.46  30.0  3
 KLP  Var_04    H7   C19  C18  C17    64.20  30.0  2
 KLP  Var_05    H11  C24  C23  C17    55.39  30.0  2
 KLP  Var_06    C6   N5   S2   C1     65.27  30.0  1
 KLP  Var_07    H20  C29  O28  C27  -179.17  30.0  3
 KLP  Var_08    H1   C1   S2   O3     54.08  30.0  3

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
 KLP  plan-1  C16  0.020
 KLP  plan-1  C17  0.020
 KLP  plan-1  C18  0.020
 KLP  plan-1  C19  0.020
 KLP  plan-1  C21  0.020
 KLP  plan-1  C23  0.020
 KLP  plan-1  C24  0.020
 KLP  plan-1  C20  0.020
 KLP  plan-1  C22  0.020
 KLP  plan-1  H10  0.020
 KLP  plan-1  H17  0.020
 KLP  plan-1  H18  0.020
 KLP  plan-2  C6   0.020
 KLP  plan-2  C7   0.020
 KLP  plan-2  C8   0.020
 KLP  plan-2  C11  0.020
 KLP  plan-2  N13  0.020
 KLP  plan-2  C16  0.020
 KLP  plan-2  C27  0.020
 KLP  plan-2  O28  0.020
 KLP  plan-2  N5   0.020
 KLP  plan-2  C9   0.020
 KLP  plan-2  C10  0.020
 KLP  plan-2  N12  0.020
 KLP  plan-2  C14  0.020
 KLP  plan-2  N15  0.020
 KLP  plan-2  C25  0.020
 KLP  plan-2  C26  0.020
 KLP  plan-2  H4   0.020
 KLP  plan-2  H15  0.020
 KLP  plan-2  H16  0.020
 KLP  plan-2  H19  0.020

