# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 16:56:13 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: N~1~-({5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl}methyl)-N~1~,N~2~-dimethylethane-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCC1(CCC(CC1)c2[nH]ncc2CN(C)CCNC)COCC
#
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
 KZS  KZS  N~1~-({5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl}methyl)-N~1~,N~2~-dimethylethane-1,2-diamine  ligand  64  26  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KZS
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
 KZS  CAA  C  CH3   0  -0.686   5.6450   3.2332   1.2309
 KZS  CAB  C  CH2   0  -0.139   4.3173   3.3194   0.5115
 KZS  OAC  O  O2    0  -0.472   3.7627   2.0311   0.4134
 KZS  CAD  C  CH2   0  -0.090   2.5187   2.0186  -0.2302
 KZS  CAE  C  CT    0  -0.185   1.9176   0.6143  -0.2732
 KZS  CAF  C  CH2   0  -0.103   2.7583  -0.3144  -1.1523
 KZS  OAG  O  O2    0  -0.471   3.9572  -0.6779  -0.5252
 KZS  CAH  C  CH2   0  -0.138   4.7506  -1.5262  -1.3167
 KZS  CAI  C  CH3   0  -0.688   6.0104  -1.8796  -0.5579
 KZS  CAN  C  CH2   0  -0.412   1.7535   0.0636   1.1495
 KZS  CAM  C  CH2   0  -0.439   0.9304  -1.2176   1.2045
 KZS  CAJ  C  CH2   0  -0.431   0.5299   0.7559  -0.9259
 KZS  CAK  C  CH2   0  -0.430  -0.3399  -0.4946  -0.8434
 KZS  CAL  C  CH1   0  -0.322  -0.4574  -0.9981   0.5994
 KZS  CAO  C  CR5   0   0.487  -1.3367  -2.2002   0.6856
 KZS  NAP  N  NR15  0  -0.512  -0.9187  -3.4610   0.4639
 KZS  NAQ  N  N     0  -0.280  -1.8839  -4.3719   0.5696
 KZS  CAR  C  CR15  0  -0.111  -2.9645  -3.6726   0.8656
 KZS  CAS  C  CR5   0  -0.197  -2.6896  -2.2974   0.9548
 KZS  CAT  C  CH2   0  -0.371  -3.6186  -1.1670   1.2493
 KZS  NAU  N  NT    0  -0.394  -3.7340  -0.2433   0.1311
 KZS  CAV  C  CH3   0  -0.532  -4.3811  -0.8703  -1.0004
 KZS  CAW  C  CH2   0  -0.272  -4.3745   0.9956   0.5249
 KZS  CAX  C  CH2   0  -0.277  -4.2089   2.1042  -0.5061
 KZS  NAY  N  NH1   0  -0.595  -4.7625   3.3440   0.0000
 KZS  CAZ  C  CH3   0  -0.515  -4.7082   4.4190  -0.9686
 KZS  H1   H  HCH3  0   0.226   5.5236   2.8349   2.2390
 KZS  H2   H  HCH3  0   0.226   6.3478   2.5960   0.6932
 KZS  H3   H  HCH3  0   0.227   6.0882   4.2255   1.3151
 KZS  H4   H  HCH2  0   0.190   3.6392   3.9931   1.0559
 KZS  H5   H  HCH2  0   0.190   4.4574   3.7579  -0.4874
 KZS  H6   H  HCH2  0   0.193   1.8136   2.6862   0.2916
 KZS  H7   H  HCH2  0   0.194   2.6099   2.4036  -1.2597
 KZS  H8   H  HCH2  0   0.199   2.1854  -1.2189  -1.4056
 KZS  H9   H  HCH2  0   0.198   2.9582   0.1938  -2.1099
 KZS  H10  H  HCH2  0   0.190   4.1989  -2.4414  -1.5783
 KZS  H11  H  HCH2  0   0.191   5.0079  -1.0365  -2.2671
 KZS  H12  H  HCH3  0   0.228   6.6442  -2.5236  -1.1673
 KZS  H13  H  HCH3  0   0.226   6.5832  -0.9865  -0.3051
 KZS  H14  H  HCH3  0   0.226   5.7812  -2.4124   0.3658
 KZS  H15  H  HCH2  0   0.242   2.7270  -0.1035   1.6102
 KZS  H16  H  HCH2  0   0.215   1.2514   0.8247   1.7588
 KZS  H17  H  HCH2  0   0.217   1.4598  -2.0170   0.6732
 KZS  H18  H  HCH2  0   0.243   0.8373  -1.5472   2.2421
 KZS  H19  H  HCH2  0   0.229  -0.0039   1.5748  -0.4300
 KZS  H20  H  HCH2  0   0.234   0.6385   1.0590  -1.9725
 KZS  H21  H  HCH2  0   0.261  -1.3392  -0.2605  -1.2150
 KZS  H22  H  HCH2  0   0.217   0.0580  -1.2933  -1.4771
 KZS  H23  H  HCH1  0   0.240  -0.9547  -0.2098   1.1763
 KZS  H24  H  HNR5  0   0.409   0.0160  -3.7601   0.2368
 KZS  H25  H  HCR5  0   0.251  -3.9146  -4.1675   1.0105
 KZS  H26  H  HCH2  0   0.208  -4.5991  -1.5726   1.5536
 KZS  H27  H  HCH2  0   0.239  -3.2434  -0.6025   2.1081
 KZS  H29  H  HCH3  0   0.190  -5.4227  -1.1647  -0.7905
 KZS  H30  H  HCH3  0   0.236  -4.3904  -0.2050  -1.8629
 KZS  H31  H  HCH3  0   0.242  -3.8349  -1.7670  -1.2924
 KZS  H32  H  HCH2  0   0.186  -5.4485   0.8631   0.7425
 KZS  H33  H  HCH2  0   0.222  -3.9069   1.3298   1.4567
 KZS  H34  H  HCH2  0   0.192  -3.1427   2.1806  -0.7749
 KZS  H35  H  HCH2  0   0.218  -4.7435   1.8540  -1.4266
 KZS  H36  H  HNH1  0   0.341  -4.2461   3.6220   0.8257
 KZS  H38  H  HCH3  0   0.192  -3.6996   4.6374  -1.3467
 KZS  H39  H  HCH3  0   0.221  -5.3311   4.1709  -1.8301
 KZS  H40  H  HCH3  0   0.230  -5.1045   5.3350  -0.5301

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
 KZS  CAZ  NAY  single    1.448  0.020  1.448
 KZS  NAY  CAX  single    1.449  0.020  1.449
 KZS  CAX  CAW  single    1.523  0.020  1.523
 KZS  CAW  NAU  single    1.449  0.020  1.449
 KZS  CAV  NAU  single    1.446  0.020  1.446
 KZS  CAA  CAB  single    1.512  0.020  1.512
 KZS  NAU  CAT  single    1.455  0.020  1.455
 KZS  CAB  OAC  single    1.406  0.020  1.406
 KZS  OAC  CAD  single    1.401  0.020  1.401
 KZS  CAT  CAS  single    1.493  0.020  1.493
 KZS  CAN  CAM  single    1.524  0.020  1.524
 KZS  CAN  CAE  single    1.534  0.020  1.534
 KZS  CAD  CAE  single    1.528  0.020  1.528
 KZS  CAM  CAL  single    1.530  0.020  1.530
 KZS  CAL  CAO  single    1.492  0.020  1.492
 KZS  CAL  CAK  single    1.533  0.020  1.533
 KZS  CAS  CAO  aromatic  1.383  0.020  1.383
 KZS  CAS  CAR  aromatic  1.405  0.020  1.405
 KZS  CAE  CAJ  single    1.540  0.020  1.540
 KZS  CAE  CAF  single    1.530  0.020  1.530
 KZS  CAJ  CAK  single    1.525  0.020  1.525
 KZS  CAO  NAP  aromatic  1.347  0.020  1.347
 KZS  CAR  NAQ  aromatic  1.321  0.020  1.321
 KZS  OAG  CAF  single    1.401  0.020  1.401
 KZS  OAG  CAH  single    1.406  0.020  1.406
 KZS  NAP  NAQ  aromatic  1.331  0.020  1.331
 KZS  CAI  CAH  single    1.513  0.020  1.513
 KZS  CAA  H1   single    0.970  0.020  1.090
 KZS  CAA  H2   single    0.970  0.020  1.090
 KZS  CAA  H3   single    0.970  0.020  1.090
 KZS  CAB  H4   single    0.970  0.020  1.090
 KZS  CAB  H5   single    0.970  0.020  1.090
 KZS  CAD  H6   single    0.970  0.020  1.090
 KZS  CAD  H7   single    0.970  0.020  1.090
 KZS  CAF  H8   single    0.970  0.020  1.090
 KZS  CAF  H9   single    0.970  0.020  1.090
 KZS  CAH  H10  single    0.970  0.020  1.090
 KZS  CAH  H11  single    0.970  0.020  1.090
 KZS  CAI  H12  single    0.970  0.020  1.090
 KZS  CAI  H13  single    0.970  0.020  1.090
 KZS  CAI  H14  single    0.970  0.020  1.090
 KZS  CAN  H15  single    0.970  0.020  1.090
 KZS  CAN  H16  single    0.970  0.020  1.090
 KZS  CAM  H17  single    0.970  0.020  1.090
 KZS  CAM  H18  single    0.970  0.020  1.090
 KZS  CAJ  H19  single    0.970  0.020  1.090
 KZS  CAJ  H20  single    0.970  0.020  1.090
 KZS  CAK  H21  single    0.970  0.020  1.090
 KZS  CAK  H22  single    0.970  0.020  1.090
 KZS  CAL  H23  single    0.970  0.020  1.090
 KZS  NAP  H24  single    0.860  0.020  1.020
 KZS  CAR  H25  single    0.930  0.020  1.080
 KZS  CAT  H26  single    0.970  0.020  1.090
 KZS  CAT  H27  single    0.970  0.020  1.090
 KZS  CAV  H29  single    0.970  0.020  1.090
 KZS  CAV  H30  single    0.970  0.020  1.090
 KZS  CAV  H31  single    0.970  0.020  1.090
 KZS  CAW  H32  single    0.970  0.020  1.090
 KZS  CAW  H33  single    0.970  0.020  1.090
 KZS  CAX  H34  single    0.970  0.020  1.090
 KZS  CAX  H35  single    0.970  0.020  1.090
 KZS  NAY  H36  single    0.890  0.020  1.040
 KZS  CAZ  H38  single    0.970  0.020  1.090
 KZS  CAZ  H39  single    0.970  0.020  1.090
 KZS  CAZ  H40  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
 KZS  H3   CAA  H2   107.94  3.000
 KZS  H3   CAA  H1   107.83  3.000
 KZS  H2   CAA  H1   108.31  3.000
 KZS  H3   CAA  CAB  109.98  3.000
 KZS  H2   CAA  CAB  111.38  3.000
 KZS  H1   CAA  CAB  111.27  3.000
 KZS  H5   CAB  H4   106.49  3.000
 KZS  H5   CAB  OAC  110.62  3.000
 KZS  H4   CAB  OAC  110.64  3.000
 KZS  H5   CAB  CAA  110.06  3.000
 KZS  H4   CAB  CAA  109.92  3.000
 KZS  OAC  CAB  CAA  109.10  3.000
 KZS  CAD  OAC  CAB  112.99  3.000
 KZS  H7   CAD  H6   106.46  3.000
 KZS  H7   CAD  CAE  109.09  3.000
 KZS  H6   CAD  CAE  108.56  3.000
 KZS  H7   CAD  OAC  110.63  3.000
 KZS  H6   CAD  OAC  110.19  3.000
 KZS  CAE  CAD  OAC  111.75  3.000
 KZS  CAJ  CAE  CAN  109.24  3.000
 KZS  CAJ  CAE  CAF  107.90  3.000
 KZS  CAN  CAE  CAF  111.93  3.000
 KZS  CAF  CAE  CAD  110.96  3.000
 KZS  CAJ  CAE  CAD  106.37  3.000
 KZS  CAN  CAE  CAD  110.23  3.000
 KZS  H9   CAF  H8   105.87  3.000
 KZS  H9   CAF  OAG  110.69  3.000
 KZS  H8   CAF  OAG  109.59  3.000
 KZS  H9   CAF  CAE  108.59  3.000
 KZS  H8   CAF  CAE  110.19  3.000
 KZS  OAG  CAF  CAE  111.74  3.000
 KZS  CAH  OAG  CAF  112.80  3.000
 KZS  H11  CAH  H10  106.40  3.000
 KZS  H11  CAH  CAI  110.04  3.000
 KZS  H10  CAH  CAI  110.04  3.000
 KZS  H11  CAH  OAG  110.49  3.000
 KZS  H10  CAH  OAG  110.66  3.000
 KZS  CAI  CAH  OAG  109.19  3.000
 KZS  H14  CAI  H13  108.30  3.000
 KZS  H14  CAI  H12  107.89  3.000
 KZS  H13  CAI  H12  107.94  3.000
 KZS  H14  CAI  CAH  111.35  3.000
 KZS  H13  CAI  CAH  111.24  3.000
 KZS  H12  CAI  CAH  110.00  3.000
 KZS  H16  CAN  H15  106.29  3.000
 KZS  H16  CAN  CAM  108.43  3.000
 KZS  H15  CAN  CAM  109.77  3.000
 KZS  H16  CAN  CAE  108.36  3.000
 KZS  H15  CAN  CAE  110.58  3.000
 KZS  CAM  CAN  CAE  113.14  3.000
 KZS  H18  CAM  H17  106.34  3.000
 KZS  H18  CAM  CAL  109.97  3.000
 KZS  H17  CAM  CAL  110.55  3.000
 KZS  H18  CAM  CAN  109.51  3.000
 KZS  H17  CAM  CAN  109.56  3.000
 KZS  CAL  CAM  CAN  110.80  3.000
 KZS  H20  CAJ  H19  105.90  3.000
 KZS  H20  CAJ  CAK  109.58  3.000
 KZS  H19  CAJ  CAK  108.08  3.000
 KZS  H20  CAJ  CAE  109.95  3.000
 KZS  H19  CAJ  CAE  108.40  3.000
 KZS  CAK  CAJ  CAE  114.55  3.000
 KZS  H22  CAK  H21  106.99  3.000
 KZS  H22  CAK  CAL  109.46  3.000
 KZS  H21  CAK  CAL  108.71  3.000
 KZS  H22  CAK  CAJ  111.08  3.000
 KZS  H21  CAK  CAJ  109.13  3.000
 KZS  CAL  CAK  CAJ  111.34  3.000
 KZS  H23  CAL  CAO  106.37  3.000
 KZS  H23  CAL  CAK  107.09  3.000
 KZS  CAO  CAL  CAK  111.36  3.000
 KZS  H23  CAL  CAM  107.85  3.000
 KZS  CAK  CAL  CAM  110.48  3.000
 KZS  CAO  CAL  CAM  113.34  3.000
 KZS  CAS  CAO  NAP  105.66  3.000
 KZS  NAP  CAO  CAL  124.19  3.000
 KZS  CAS  CAO  CAL  130.13  3.000
 KZS  H24  NAP  NAQ  119.17  3.000
 KZS  H24  NAP  CAO  127.09  3.000
 KZS  NAQ  NAP  CAO  113.73  3.000
 KZS  CAR  NAQ  NAP  104.40  3.000
 KZS  H25  CAR  CAS  127.70  3.000
 KZS  H25  CAR  NAQ  120.44  3.000
 KZS  CAS  CAR  NAQ  111.86  3.000
 KZS  CAT  CAS  CAR  129.19  3.000
 KZS  CAR  CAS  CAO  104.35  3.000
 KZS  CAT  CAS  CAO  126.45  3.000
 KZS  H27  CAT  H26  106.13  3.000
 KZS  H27  CAT  NAU  107.64  3.000
 KZS  H26  CAT  NAU  112.01  3.000
 KZS  H27  CAT  CAS  109.40  3.000
 KZS  H26  CAT  CAS  109.21  3.000
 KZS  NAU  CAT  CAS  112.24  3.000
 KZS  CAW  NAU  CAV  112.67  3.000
 KZS  CAV  NAU  CAT  111.19  3.000
 KZS  CAW  NAU  CAT  111.65  3.000
 KZS  H31  CAV  H30  107.13  3.000
 KZS  H31  CAV  H29  107.74  3.000
 KZS  H30  CAV  H29  107.80  3.000
 KZS  H31  CAV  NAU  110.00  3.000
 KZS  H30  CAV  NAU  111.01  3.000
 KZS  H29  CAV  NAU  112.92  3.000
 KZS  H33  CAW  H32  106.53  3.000
 KZS  H33  CAW  CAX  107.91  3.000
 KZS  H32  CAW  CAX  109.07  3.000
 KZS  H33  CAW  NAU  107.67  3.000
 KZS  H32  CAW  NAU  112.40  3.000
 KZS  CAX  CAW  NAU  112.97  3.000
 KZS  H35  CAX  H34  106.47  3.000
 KZS  H35  CAX  NAY  107.64  3.000
 KZS  H34  CAX  NAY  113.30  3.000
 KZS  H35  CAX  CAW  110.49  3.000
 KZS  H34  CAX  CAW  108.71  3.000
 KZS  NAY  CAX  CAW  110.17  3.000
 KZS  H36  NAY  CAZ  108.81  3.000
 KZS  H36  NAY  CAX  108.95  3.000
 KZS  CAZ  NAY  CAX  112.78  3.000
 KZS  H40  CAZ  H39  107.52  3.000
 KZS  H40  CAZ  H38  107.76  3.000
 KZS  H39  CAZ  H38  107.30  3.000
 KZS  H40  CAZ  NAY  109.94  3.000
 KZS  H39  CAZ  NAY  109.74  3.000
 KZS  H38  CAZ  NAY  114.33  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
 KZS  CONST_01  NAQ  CAR  CAS  CAO     0.00   0.0  0
 KZS  CONST_02  CAR  NAQ  NAP  CAO     0.00   0.0  0
 KZS  CONST_03  CAR  CAS  CAO  NAP     0.00   0.0  0
 KZS  CONST_04  CAS  CAR  NAQ  NAP     0.00   0.0  0
 KZS  CONST_05  CAS  CAO  NAP  NAQ     0.00   0.0  0
 KZS  CONST_06  CAR  CAS  CAO  CAL   180.00   0.0  0
 KZS  CONST_07  NAQ  NAP  CAO  CAL   180.00   0.0  0
 KZS  CONST_08  CAT  CAS  CAO  CAL     0.00   0.0  0
 KZS  CONST_09  CAT  CAS  CAO  NAP   180.00   0.0  0
 KZS  CONST_10  CAT  CAS  CAR  NAQ   180.00   0.0  0
 KZS  CONST_11  H24  NAP  CAO  CAL     0.00   0.0  0
 KZS  CONST_12  H25  CAR  CAS  CAO   180.00   0.0  0
 KZS  Var_01    CAL  CAM  CAN  CAE   -57.59  30.0  1
 KZS  Var_02    CAL  CAK  CAJ  CAE    52.88  30.0  1
 KZS  Var_03    CAK  CAJ  CAE  CAN   -50.84  30.0  1
 KZS  Var_04    CAJ  CAE  CAN  CAM    52.90  30.0  1
 KZS  Var_05    CAN  CAE  CAD  OAC    58.45  30.0  3
 KZS  Var_06    NAU  CAT  CAS  CAO    62.69  30.0  1
 KZS  Var_07    CAE  CAD  OAC  CAB  -177.79  30.0  3
 KZS  Var_08    CAW  NAU  CAT  CAS  -166.51  30.0  2
 KZS  Var_09    CAI  CAH  OAG  CAF  -179.31  30.0  3
 KZS  Var_10    CAX  CAW  NAU  CAT   165.86  30.0  1
 KZS  Var_11    NAY  CAX  CAW  NAU  -174.76  30.0  2
 KZS  Var_12    CAZ  NAY  CAX  CAW  -176.47  30.0  1
 KZS  Var_13    H1   CAA  CAB  OAC   -60.57  30.0  3
 KZS  Var_14    H4   CAB  OAC  CAD    58.33  30.0  2
 KZS  Var_15    H12  CAI  CAH  OAG  -179.00  30.0  3
 KZS  Var_16    H29  CAV  NAU  CAT    63.61  30.0  3
 KZS  Var_17    H38  CAZ  NAY  CAX   -56.77  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
 KZS  chir_01  CAL  CAM  CAO  CAK  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
 KZS  plan-1  CAL  0.020
 KZS  plan-1  CAO  0.020
 KZS  plan-1  NAP  0.020
 KZS  plan-1  NAQ  0.020
 KZS  plan-1  CAR  0.020
 KZS  plan-1  CAS  0.020
 KZS  plan-1  CAT  0.020
 KZS  plan-1  H24  0.020
 KZS  plan-1  H25  0.020

