# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 17:55:42 2020
#   Inital geometry file: a 231 line input string
#   Ligand name: (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-{[2-(pyrrolidin-1-yl)ethyl]amino}-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1C[C@H](C)CC2=C(NCCN3CCCC3)C(=O)C=C(NC(=O)/C(=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(=C/[C@H](C)[C@H]1O)C)C)C2=O
#
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
 KX2  KX2  '(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-{[2-(pyrrolidin-1-yl)ethyl]amino}-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate'  ligand  96  46  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KX2
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
 KX2  C1    C  C     0   0.508  -1.0035   3.5809   0.4172
 KX2  N1    N  NH1   0  -0.742  -0.0397   3.5729  -0.5701
 KX2  O1    O  O     0  -0.447  -0.7417   3.1959   1.5390
 KX2  C2    C  C     0  -0.030  -2.3528   4.0172  -0.0224
 KX2  N2    N  NH2   0  -0.850  -2.2903   1.4756  -2.3128
 KX2  O2    O  O2    0  -0.486  -4.6373   0.9922   1.8614
 KX2  C3    C  C1    0  -0.242  -3.3695   3.3377   0.5324
 KX2  O3    O  O2    0  -0.472  -3.7199   0.7277  -0.8252
 KX2  C4    C  C1    0  -0.257  -4.7631   3.4348   0.1340
 KX2  O4    O  O     0  -0.523  -4.4060   0.9681  -2.9666
 KX2  C5    C  C1    0  -0.216  -5.6762   2.4614   0.2438
 KX2  O5    O  OH1   0  -0.660  -1.6506  -3.3183  -0.9998
 KX2  C6    C  CH1   0  -0.011  -5.4863   1.0544   0.7448
 KX2  O6    O  O2    0  -0.492  -0.6815  -3.6149   2.4083
 KX2  C7    C  CH1   0   0.004  -4.9471   0.1715  -0.4036
 KX2  C8    C  C     0   0.040  -4.7601  -1.2701   0.0074
 KX2  O8    O  O     0  -0.379   4.5578   2.6831  -1.0735
 KX2  C9    C  C1    0  -0.212  -3.5605  -1.7445   0.3457
 KX2  O9    O  O     0  -0.416  -0.2915   0.9185  -0.0671
 KX2  C10   C  CH1   0  -0.367  -3.2643  -3.1518   0.7912
 KX2  C11   C  CH1   0   0.063  -1.8502  -3.6011   0.3680
 KX2  C12   C  CH1   0   0.045  -0.6839  -2.9758   1.1465
 KX2  C13   C  CH2   0  -0.457   0.6765  -3.1528   0.4440
 KX2  C14   C  CH1   0  -0.218   1.1659  -1.9085  -0.3036
 KX2  C15   C  CH2   0  -0.526   1.6774  -0.8712   0.7119
 KX2  C16   C  C     0  -0.103   1.9888   0.4897   0.1521
 KX2  C17   C  C     0   0.289   3.2510   0.9006  -0.2062
 KX2  C18   C  C     0   0.374   3.4542   2.2905  -0.7568
 KX2  C19   C  C1    0  -0.457   2.3036   3.1817  -0.8502
 KX2  C20   C  C     0   0.313   1.0851   2.7789  -0.4768
 KX2  C21   C  C     0   0.341   0.8576   1.3386  -0.0968
 KX2  C22   C  CH3   0  -0.763  -2.4786   4.9939  -1.1526
 KX2  C23   C  CH3   0  -0.410  -5.1702   0.3055   2.9685
 KX2  C24   C  C     0   0.705  -3.5434   1.0493  -2.1130
 KX2  C25   C  CH3   0  -0.735  -6.0326  -2.0640   0.0035
 KX2  C26   C  CH3   0  -0.636  -3.5752  -3.3200   2.2803
 KX2  C27   C  CH3   0  -0.409  -0.1178  -2.8468   3.4367
 KX2  C28   C  CH3   0  -0.676   2.2301  -2.2698  -1.3318
 KX2  N29   N  NH1   0  -0.676   4.3200   0.1016  -0.0777
 KX2  C30   C  CH2   0  -0.246   5.6968   0.2537  -0.5169
 KX2  C31   C  CH2   0  -0.317   6.4088  -1.0742  -0.2918
 KX2  N32   N  NT    0  -0.430   7.7993  -1.0026  -0.6598
 KX2  C33   C  CH2   0  -0.286   8.0438  -0.8581  -2.0876
 KX2  C34   C  CH2   0  -0.469   9.5274  -1.2086  -2.2566
 KX2  C35   C  CH2   0  -0.463   9.8888  -2.0015  -0.9837
 KX2  C36   C  CH2   0  -0.274   8.5522  -2.1837  -0.2727
 KX2  HN1   H  HNH1  0   0.431  -0.1287   4.1778  -1.3728
 KX2  HN2   H  HNH2  0   0.400  -1.9888   1.7162  -3.2399
 KX2  HN2A  H  HNH2  0   0.423  -1.6104   1.4403  -1.5672
 KX2  H3    H  H     0   0.270  -3.1320   2.5971   1.2819
 KX2  H4    H  H     0   0.251  -5.0899   4.3578  -0.3330
 KX2  H5    H  H     0   0.259  -6.6661   2.6647  -0.1500
 KX2  HO5   H  HOH1  0   0.449  -2.4383  -3.5886  -1.4818
 KX2  H6    H  HCH1  0   0.249  -6.4817   0.6647   0.9971
 KX2  H7    H  HCH1  0   0.253  -5.6810   0.2150  -1.2154
 KX2  H9    H  H     0   0.246  -2.7199  -1.0594   0.3300
 KX2  H10   H  HCH1  0   0.240  -3.9408  -3.8339   0.2604
 KX2  H11   H  HCH1  0   0.206  -1.7872  -4.6874   0.5464
 KX2  H12   H  HCH1  0   0.214  -0.8739  -1.8976   1.2783
 KX2  H13   H  HCH2  0   0.227   1.4283  -3.4128   1.1981
 KX2  H13A  H  HCH2  0   0.239   0.6377  -4.0069  -0.2366
 KX2  H14   H  HCH1  0   0.242   0.3142  -1.4717  -0.8295
 KX2  H15   H  HCH2  0   0.258   0.9244  -0.7457   1.4948
 KX2  H15A  H  HCH2  0   0.232   2.5447  -1.2898   1.2363
 KX2  H19   H  H     0   0.293   2.4960   4.1921  -1.1897
 KX2  H22   H  HCH3  0   0.252  -2.3169   4.5076  -2.1185
 KX2  H22A  H  HCH3  0   0.265  -3.4691   5.4432  -1.1869
 KX2  H22B  H  HCH3  0   0.254  -1.7616   5.8117  -1.0675
 KX2  H23   H  HCH3  0   0.214  -5.3998  -0.7402   2.7429
 KX2  H23A  H  HCH3  0   0.234  -4.4173   0.3203   3.7558
 KX2  H23B  H  HCH3  0   0.211  -6.0789   0.7856   3.3477
 KX2  H25   H  HCH3  0   0.244  -6.5064  -2.0356  -0.9811
 KX2  H25A  H  HCH3  0   0.249  -5.8842  -3.1077   0.2727
 KX2  H25B  H  HCH3  0   0.239  -6.7620  -1.6517   0.7062
 KX2  H26   H  HCH3  0   0.225  -4.6439  -3.1758   2.4420
 KX2  H26A  H  HCH3  0   0.224  -3.3142  -4.3150   2.6418
 KX2  H26B  H  HCH3  0   0.221  -3.0555  -2.5862   2.8957
 KX2  H27   H  HCH3  0   0.206   0.9234  -2.5650   3.2375
 KX2  H27A  H  HCH3  0   0.202  -0.6829  -1.9240   3.6173
 KX2  H27B  H  HCH3  0   0.234  -0.1347  -3.4429   4.3489
 KX2  H28   H  HCH3  0   0.234   1.8247  -2.9500  -2.0824
 KX2  H28A  H  HCH3  0   0.231   2.6028  -1.3885  -1.8570
 KX2  H28B  H  HCH3  0   0.209   3.0839  -2.7710  -0.8665
 KX2  HN29  H  HNH1  0   0.407   4.1116  -0.8095   0.3003
 KX2  H30   H  HCH2  0   0.247   5.7327   0.5239  -1.5725
 KX2  H30A  H  HCH2  0   0.242   6.2117   1.0344   0.0448
 KX2  H31   H  HCH2  0   0.248   6.3455  -1.3318   0.7701
 KX2  H31A  H  HCH2  0   0.197   5.8790  -1.8718  -0.8458
 KX2  H33   H  HCH2  0   0.196   7.4163  -1.5537  -2.6695
 KX2  H33A  H  HCH2  0   0.236   7.8130   0.1505  -2.4349
 KX2  H34   H  HCH2  0   0.235   9.6860  -1.7903  -3.1640
 KX2  H34A  H  HCH2  0   0.237  10.1381  -0.3101  -2.3424
 KX2  H35   H  HCH2  0   0.235  10.3642  -2.9572  -1.2021
 KX2  H35A  H  HCH2  0   0.234  10.5766  -1.4313  -0.3585
 KX2  H36   H  HCH2  0   0.235   8.6435  -2.2491   0.8136
 KX2  H36A  H  HCH2  0   0.192   8.0604  -3.1093  -0.6184

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
 KX2  C2   C1    single  1.485  0.020  1.485
 KX2  N1   C1    single  1.380  0.020  1.380
 KX2  C1   O1    double  1.215  0.020  1.215
 KX2  C20  N1    single  1.380  0.020  1.380
 KX2  N1   HN1   single  0.860  0.020  1.020
 KX2  C22  C2    single  1.499  0.020  1.499
 KX2  C3   C2    double  1.343  0.020  1.343
 KX2  C24  N2    single  1.339  0.020  1.339
 KX2  N2   HN2   single  0.860  0.020  1.020
 KX2  N2   HN2A  single  0.860  0.020  1.020
 KX2  C6   O2    single  1.404  0.020  1.404
 KX2  O2   C23   single  1.408  0.020  1.408
 KX2  C4   C3    single  1.453  0.020  1.453
 KX2  C3   H3    single  0.930  0.020  1.080
 KX2  C7   O3    single  1.412  0.020  1.412
 KX2  C24  O3    single  1.339  0.020  1.339
 KX2  C5   C4    double  1.339  0.020  1.339
 KX2  C4   H4    single  0.930  0.020  1.080
 KX2  O4   C24   double  1.216  0.020  1.216
 KX2  C5   C6    single  1.506  0.020  1.506
 KX2  C5   H5    single  0.930  0.020  1.080
 KX2  O5   C11   single  1.411  0.020  1.411
 KX2  O5   HO5   single  0.850  0.020  0.980
 KX2  C7   C6    single  1.546  0.020  1.546
 KX2  C6   H6    single  0.970  0.020  1.090
 KX2  C27  O6    single  1.402  0.020  1.402
 KX2  O6   C12   single  1.414  0.020  1.414
 KX2  C8   C7    single  1.511  0.020  1.511
 KX2  C7   H7    single  0.970  0.020  1.090
 KX2  C9   C8    double  1.334  0.020  1.334
 KX2  C8   C25   single  1.500  0.020  1.500
 KX2  C18  O8    double  1.213  0.020  1.213
 KX2  C10  C9    single  1.506  0.020  1.506
 KX2  C9   H9    single  0.930  0.020  1.080
 KX2  O9   C21   double  1.224  0.020  1.224
 KX2  C11  C10   single  1.543  0.020  1.543
 KX2  C26  C10   single  1.530  0.020  1.530
 KX2  C10  H10   single  0.970  0.020  1.090
 KX2  C11  C12   single  1.535  0.020  1.535
 KX2  C11  H11   single  0.970  0.020  1.090
 KX2  C13  C12   single  1.541  0.020  1.541
 KX2  C12  H12   single  0.970  0.020  1.090
 KX2  C13  C14   single  1.532  0.020  1.532
 KX2  C13  H13   single  0.970  0.020  1.090
 KX2  C13  H13A  single  0.970  0.020  1.090
 KX2  C14  C15   single  1.539  0.020  1.539
 KX2  C14  C28   single  1.523  0.020  1.523
 KX2  C14  H14   single  0.970  0.020  1.090
 KX2  C15  C16   single  1.504  0.020  1.504
 KX2  C15  H15   single  0.970  0.020  1.090
 KX2  C15  H15A  single  0.970  0.020  1.090
 KX2  C16  C17   double  1.375  0.020  1.375
 KX2  C16  C21   single  1.436  0.020  1.436
 KX2  N29  C17   single  1.341  0.020  1.341
 KX2  C17  C18   single  1.509  0.020  1.509
 KX2  C18  C19   single  1.458  0.020  1.458
 KX2  C20  C19   double  1.337  0.020  1.337
 KX2  C19  H19   single  0.930  0.020  1.080
 KX2  C21  C20   single  1.507  0.020  1.507
 KX2  C22  H22   single  0.970  0.020  1.090
 KX2  C22  H22A  single  0.970  0.020  1.090
 KX2  C22  H22B  single  0.970  0.020  1.090
 KX2  C23  H23   single  0.970  0.020  1.090
 KX2  C23  H23A  single  0.970  0.020  1.090
 KX2  C23  H23B  single  0.970  0.020  1.090
 KX2  C25  H25   single  0.970  0.020  1.090
 KX2  C25  H25A  single  0.970  0.020  1.090
 KX2  C25  H25B  single  0.970  0.020  1.090
 KX2  C26  H26   single  0.970  0.020  1.090
 KX2  C26  H26A  single  0.970  0.020  1.090
 KX2  C26  H26B  single  0.970  0.020  1.090
 KX2  C27  H27   single  0.970  0.020  1.090
 KX2  C27  H27A  single  0.970  0.020  1.090
 KX2  C27  H27B  single  0.970  0.020  1.090
 KX2  C28  H28   single  0.970  0.020  1.090
 KX2  C28  H28A  single  0.970  0.020  1.090
 KX2  C28  H28B  single  0.970  0.020  1.090
 KX2  N29  C30   single  1.453  0.020  1.453
 KX2  N29  HN29  single  0.860  0.020  1.020
 KX2  C30  C31   single  1.523  0.020  1.523
 KX2  C30  H30   single  0.970  0.020  1.090
 KX2  C30  H30A  single  0.970  0.020  1.090
 KX2  N32  C31   single  1.440  0.020  1.440
 KX2  C31  H31   single  0.970  0.020  1.090
 KX2  C31  H31A  single  0.970  0.020  1.090
 KX2  C33  N32   single  1.456  0.020  1.456
 KX2  N32  C36   single  1.453  0.020  1.453
 KX2  C34  C33   single  1.534  0.020  1.534
 KX2  C33  H33   single  0.970  0.020  1.090
 KX2  C33  H33A  single  0.970  0.020  1.090
 KX2  C34  C35   single  1.543  0.020  1.543
 KX2  C34  H34   single  0.970  0.020  1.090
 KX2  C34  H34A  single  0.970  0.020  1.090
 KX2  C35  C36   single  1.525  0.020  1.525
 KX2  C35  H35   single  0.970  0.020  1.090
 KX2  C35  H35A  single  0.970  0.020  1.090
 KX2  C36  H36   single  0.970  0.020  1.090
 KX2  C36  H36A  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
 KX2  C2    C1   O1    124.24  3.000
 KX2  O1    C1   N1    120.56  3.000
 KX2  C2    C1   N1    115.13  3.000
 KX2  HN1   N1   C20   118.08  3.000
 KX2  HN1   N1   C1    120.27  3.000
 KX2  C20   N1   C1    121.62  3.000
 KX2  C22   C2   C3    125.28  3.000
 KX2  C3    C2   C1    114.65  3.000
 KX2  C22   C2   C1    119.41  3.000
 KX2  HN2A  N2   HN2   119.20  3.000
 KX2  HN2A  N2   C24   120.60  3.000
 KX2  HN2   N2   C24   119.68  3.000
 KX2  C23   O2   C6    114.72  3.000
 KX2  H3    C3   C4    116.56  3.000
 KX2  H3    C3   C2    117.85  3.000
 KX2  C4    C3   C2    125.39  3.000
 KX2  C24   O3   C7    119.76  3.000
 KX2  H4    C4   C5    116.64  3.000
 KX2  H4    C4   C3    117.64  3.000
 KX2  C5    C4   C3    125.66  3.000
 KX2  H5    C5   C6    114.28  3.000
 KX2  H5    C5   C4    117.15  3.000
 KX2  C6    C5   C4    128.36  3.000
 KX2  HO5   O5   C11   108.27  3.000
 KX2  H6    C6   C7    106.51  3.000
 KX2  H6    C6   C5    107.07  3.000
 KX2  C7    C6   C5    109.30  3.000
 KX2  H6    C6   O2    110.47  3.000
 KX2  C7    C6   O2    110.77  3.000
 KX2  C5    C6   O2    112.48  3.000
 KX2  C27   O6   C12   114.05  3.000
 KX2  H7    C7   C8    108.82  3.000
 KX2  H7    C7   C6    107.11  3.000
 KX2  C8    C7   C6    112.71  3.000
 KX2  H7    C7   O3    110.21  3.000
 KX2  C8    C7   O3    110.47  3.000
 KX2  C6    C7   O3    107.46  3.000
 KX2  C25   C8   C9    125.13  3.000
 KX2  C25   C8   C7    113.54  3.000
 KX2  C9    C8   C7    121.32  3.000
 KX2  H9    C9   C10   116.25  3.000
 KX2  H9    C9   C8    117.95  3.000
 KX2  C10   C9   C8    125.77  3.000
 KX2  H10   C10  C26   106.08  3.000
 KX2  H10   C10  C11   104.55  3.000
 KX2  C26   C10  C11   114.90  3.000
 KX2  H10   C10  C9    108.45  3.000
 KX2  C26   C10  C9    110.53  3.000
 KX2  C11   C10  C9    111.80  3.000
 KX2  H11   C11  C12   106.01  3.000
 KX2  H11   C11  C10   107.15  3.000
 KX2  C12   C11  C10   116.01  3.000
 KX2  H11   C11  O5    110.25  3.000
 KX2  C12   C11  O5    107.61  3.000
 KX2  C10   C11  O5    109.71  3.000
 KX2  H12   C12  C13   108.59  3.000
 KX2  H12   C12  C11   109.15  3.000
 KX2  C13   C12  C11   113.12  3.000
 KX2  H12   C12  O6    109.60  3.000
 KX2  C13   C12  O6    110.69  3.000
 KX2  C11   C12  O6    105.64  3.000
 KX2  H13A  C13  H13   105.51  3.000
 KX2  H13A  C13  C14   110.01  3.000
 KX2  H13   C13  C14   108.01  3.000
 KX2  H13A  C13  C12   110.02  3.000
 KX2  H13   C13  C12   108.61  3.000
 KX2  C14   C13  C12   114.28  3.000
 KX2  H14   C14  C28   108.34  3.000
 KX2  H14   C14  C15   107.89  3.000
 KX2  C28   C14  C15   111.91  3.000
 KX2  H14   C14  C13   108.10  3.000
 KX2  C28   C14  C13   111.10  3.000
 KX2  C15   C14  C13   109.36  3.000
 KX2  H15A  C15  H15   104.25  3.000
 KX2  H15A  C15  C16   111.08  3.000
 KX2  H15   C15  C16   107.77  3.000
 KX2  H15A  C15  C14   108.73  3.000
 KX2  H15   C15  C14   108.72  3.000
 KX2  C16   C15  C14   115.66  3.000
 KX2  C21   C16  C17   120.09  3.000
 KX2  C21   C16  C15   115.87  3.000
 KX2  C17   C16  C15   123.88  3.000
 KX2  N29   C17  C18   118.46  3.000
 KX2  C18   C17  C16   119.61  3.000
 KX2  N29   C17  C16   121.93  3.000
 KX2  C19   C18  C17   118.69  3.000
 KX2  C19   C18  O8    120.21  3.000
 KX2  C17   C18  O8    121.05  3.000
 KX2  H19   C19  C20   122.05  3.000
 KX2  H19   C19  C18   116.74  3.000
 KX2  C20   C19  C18   121.15  3.000
 KX2  C21   C20  C19   119.75  3.000
 KX2  C21   C20  N1    116.36  3.000
 KX2  C19   C20  N1    123.42  3.000
 KX2  C20   C21  C16   119.33  3.000
 KX2  C20   C21  O9    118.42  3.000
 KX2  C16   C21  O9    122.17  3.000
 KX2  H22B  C22  H22A  106.93  3.000
 KX2  H22B  C22  H22   107.76  3.000
 KX2  H22A  C22  H22   106.89  3.000
 KX2  H22B  C22  C2    111.99  3.000
 KX2  H22A  C22  C2    111.67  3.000
 KX2  H22   C22  C2    111.33  3.000
 KX2  H23B  C23  H23A  108.49  3.000
 KX2  H23B  C23  H23   108.43  3.000
 KX2  H23A  C23  H23   107.88  3.000
 KX2  H23B  C23  O2    111.87  3.000
 KX2  H23A  C23  O2    107.47  3.000
 KX2  H23   C23  O2    112.55  3.000
 KX2  O4    C24  O3    124.43  3.000
 KX2  O4    C24  N2    125.48  3.000
 KX2  O3    C24  N2    110.08  3.000
 KX2  H25B  C25  H25A  107.08  3.000
 KX2  H25B  C25  H25   106.26  3.000
 KX2  H25A  C25  H25   107.88  3.000
 KX2  H25B  C25  C8    111.38  3.000
 KX2  H25A  C25  C8    113.04  3.000
 KX2  H25   C25  C8    110.88  3.000
 KX2  H26B  C26  H26A  108.25  3.000
 KX2  H26B  C26  H26   107.13  3.000
 KX2  H26A  C26  H26   107.82  3.000
 KX2  H26B  C26  C10   112.25  3.000
 KX2  H26A  C26  C10   111.98  3.000
 KX2  H26   C26  C10   109.20  3.000
 KX2  H27B  C27  H27A  108.32  3.000
 KX2  H27B  C27  H27   107.89  3.000
 KX2  H27A  C27  H27   107.62  3.000
 KX2  H27B  C27  O6    107.95  3.000
 KX2  H27A  C27  O6    111.99  3.000
 KX2  H27   C27  O6    112.91  3.000
 KX2  H28B  C28  H28A  107.94  3.000
 KX2  H28B  C28  H28   107.28  3.000
 KX2  H28A  C28  H28   107.41  3.000
 KX2  H28B  C28  C14   111.52  3.000
 KX2  H28A  C28  C14   111.83  3.000
 KX2  H28   C28  C14   110.65  3.000
 KX2  HN29  N29  C30   113.81  3.000
 KX2  HN29  N29  C17   114.18  3.000
 KX2  C30   N29  C17   131.61  3.000
 KX2  H30A  C30  H30   107.80  3.000
 KX2  H30A  C30  C31   109.09  3.000
 KX2  H30   C30  C31   110.10  3.000
 KX2  H30A  C30  N29   111.50  3.000
 KX2  H30   C30  N29   110.47  3.000
 KX2  C31   C30  N29   107.87  3.000
 KX2  H31A  C31  H31   106.77  3.000
 KX2  H31A  C31  N32   111.73  3.000
 KX2  H31   C31  N32   108.39  3.000
 KX2  H31A  C31  C30   109.31  3.000
 KX2  H31   C31  C30   108.76  3.000
 KX2  N32   C31  C30   111.73  3.000
 KX2  C36   N32  C33   104.77  3.000
 KX2  C36   N32  C31   113.07  3.000
 KX2  C33   N32  C31   114.69  3.000
 KX2  H33A  C33  H33   107.14  3.000
 KX2  H33A  C33  C34   112.37  3.000
 KX2  H33   C33  C34   110.37  3.000
 KX2  H33A  C33  N32   111.61  3.000
 KX2  H33   C33  N32   111.06  3.000
 KX2  C34   C33  N32   104.35  3.000
 KX2  H34A  C34  H34   107.04  3.000
 KX2  H34A  C34  C35   110.94  3.000
 KX2  H34   C34  C35   112.25  3.000
 KX2  H34A  C34  C33   111.24  3.000
 KX2  H34   C34  C33   110.77  3.000
 KX2  C35   C34  C33   104.67  3.000
 KX2  H35A  C35  H35   107.36  3.000
 KX2  H35A  C35  C36   110.37  3.000
 KX2  H35   C35  C36   111.79  3.000
 KX2  H35A  C35  C34   110.61  3.000
 KX2  H35   C35  C34   112.81  3.000
 KX2  C36   C35  C34   103.93  3.000
 KX2  H36A  C36  H36   107.37  3.000
 KX2  H36A  C36  C35   110.16  3.000
 KX2  H36   C36  C35   113.43  3.000
 KX2  H36A  C36  N32   111.55  3.000
 KX2  H36   C36  N32   110.92  3.000
 KX2  C35   C36  N32   103.47  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
 KX2  Var_01  C4   C3   C2   C1   -170.70   0.0  0
 KX2  Var_02  C6   C5   C4   C3     -2.30   0.0  0
 KX2  Var_03  C10  C9   C8   C7    178.93   0.0  0
 KX2  Var_04  C19  C20  N1   C1   -140.22  30.0  1
 KX2  Var_05  C3   C2   C1   N1    141.55  30.0  1
 KX2  Var_06  C5   C4   C3   C2    151.18  30.0  1
 KX2  Var_07  C17  C16  C15  C14   -97.15  30.0  1
 KX2  Var_08  C35  C34  C33  N32    19.45  30.0  1
 KX2  Var_09  C34  C35  C36  N32   -30.29  30.0  1
 KX2  Var_10  C35  C36  N32  C33    44.06  30.0  1
 KX2  Var_11  C36  C35  C34  C33     6.51  30.0  1
 KX2  Var_12  C36  N32  C33  C34   -39.70  30.0  1
 KX2  Var_13  H3   C3   C2   C1      4.00   0.0  0
 KX2  Var_14  H4   C4   C5   C6    174.92   0.0  0
 KX2  Var_15  C30  N29  C17  C16   172.18  30.0  2
 KX2  Var_16  C33  N32  C31  C30   -68.63  30.0  1
 KX2  Var_17  H22  C22  C2   C1     77.03  30.0  3
 KX2  Var_18  H25  C25  C8   C7     57.05  30.0  3
 KX2  Var_19  C31  C30  N29  C17  -170.79  30.0  3
 KX2  Var_20  N32  C31  C30  N29  -178.07  30.0  3
 KX2  Var_21  H23  C23  O2   C6     60.82  30.0  3
 KX2  Var_22  H27  C27  O6   C12   -58.85  30.0  3
 KX2  Var_23  HN2  N2   C24  O3    177.26  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
 KX2  chir_01  C6   O2   C5   C7   negativ
 KX2  chir_02  C7   O3   C6   C8   positiv
 KX2  chir_03  C10  C9   C11  C26  negativ
 KX2  chir_04  C11  O5   C12  C10  negativ
 KX2  chir_05  C12  O6   C13  C11  negativ
 KX2  chir_06  C14  C13  C15  C28  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
 KX2  plan-1  N1   0.020
 KX2  plan-1  O8   0.020
 KX2  plan-1  O9   0.020
 KX2  plan-1  C15  0.020
 KX2  plan-1  C16  0.020
 KX2  plan-1  C17  0.020
 KX2  plan-1  C18  0.020
 KX2  plan-1  C19  0.020
 KX2  plan-1  C20  0.020
 KX2  plan-1  C21  0.020
 KX2  plan-1  N29  0.020
 KX2  plan-1  H19  0.020
 KX2  plan-2  C3   0.020
 KX2  plan-2  C4   0.020
 KX2  plan-2  C5   0.020
 KX2  plan-2  C6   0.020
 KX2  plan-2  H4   0.020
 KX2  plan-2  H5   0.020
 KX2  plan-3  N2   0.020
 KX2  plan-3  O3   0.020
 KX2  plan-3  O4   0.020
 KX2  plan-3  C24  0.020
 KX2  plan-4  C7   0.020
 KX2  plan-4  C8   0.020
 KX2  plan-4  C9   0.020
 KX2  plan-4  C10  0.020
 KX2  plan-4  C25  0.020
 KX2  plan-4  H9   0.020
 KX2  plan-5  C1   0.020
 KX2  plan-5  N1   0.020
 KX2  plan-5  O1   0.020
 KX2  plan-5  C2   0.020
 KX2  plan-5  C20  0.020
 KX2  plan-5  HN1  0.020
 KX2  plan-6  C1   0.020
 KX2  plan-6  C2   0.020
 KX2  plan-6  C3   0.020
 KX2  plan-6  C4   0.020
 KX2  plan-6  C22  0.020
 KX2  plan-6  H3   0.020

