# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 09:57:20 2022
#   Inital geometry file: a 175 line input string
#   Ligand name: 1-(methanesulfonyl)-1'-(2-methyl-L-alanyl-O-benzyl-D-seryl)-1,2-dihydrospiro[indole-3,4'-piperidine]
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4ccccc34)[S](C)(=O)=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
 1KD  1KD  "1-(methanesulfonyl)-1'-(2-methyl-L-alanyl-O-benzyl-D-seryl)-1,2-dihydrospiro[indole-3,4'-piperidine]"
  ligand  73  37  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1KD
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
 1KD  C28  C  CR56  0   0.390  122.5907  133.1652  89.8544
 1KD  C26  C  CH2   0  -0.273  123.2175  132.8176  92.0739
 1KD  C25  C  CH2   0  -0.316  125.7075  135.1421  93.0914
 1KD  C24  C  CH2   0  -0.442  125.4187  134.1497  91.9747
 1KD  C11  C  CH2   0  -0.088  127.9182  138.8953  93.8785
 1KD  C10  C  CH3   0  -0.636  128.0548  134.7362  97.8141
 1KD  C17  C  CR16  0  -0.268  133.0977  139.3396  97.5473
 1KD  C18  C  CR16  0  -0.240  132.7858  140.6037  97.0594
 1KD  C16  C  CR16  0  -0.238  132.3124  138.2567  97.1821
 1KD  C15  C  CR16  0  -0.310  131.2214  138.4276  96.3360
 1KD  C14  C  CR6   0   0.021  130.9042  139.6903  95.8467
 1KD  C13  C  CH2   0  -0.141  129.7297  139.9367  94.9387
 1KD  C23  C  CR5   0  -0.161  123.9315  134.0886  91.5841
 1KD  C19  C  CR16  0  -0.286  131.6985  140.7743  96.2172
 1KD  C21  C  CH2   0  -0.271  124.0285  136.5962  91.9699
 1KD  C22  C  CH2   0  -0.463  123.2093  135.3337  92.1393
 1KD  C02  C  C     0   0.596  125.9821  137.6142  92.9237
 1KD  C03  C  CH1   0  -0.314  127.2415  137.5312  93.7913
 1KD  C07  C  CT    0  -0.097  127.1785  135.8241  97.2062
 1KD  C09  C  CH3   0  -0.655  127.3153  137.1030  98.0454
 1KD  C29  C  CR56  0   0.083  123.6898  133.9891  90.0953
 1KD  C30  C  CR16  0  -0.341  124.3280  134.6150  89.0436
 1KD  C31  C  CR16  0  -0.256  123.8653  134.4115  87.7446
 1KD  C32  C  CR16  0  -0.260  122.7667  133.5963  87.5205
 1KD  C33  C  CR16  0  -0.315  122.1080  132.9614  88.5717
 1KD  C37  C  CH3   0  -0.800  121.9560  129.9676  90.5151
 1KD  N04  N  NH1   0  -0.632  126.9126  137.0374  95.1076
 1KD  N08  N  NH2   0  -0.784  125.8084  135.3102  97.1353
 1KD  N20  N  NT    0  -0.457  125.2933  136.4818  92.6941
 1KD  N27  N  NR5   0  -0.714  122.1382  132.6450  91.0846
 1KD  O01  O  O     0  -0.492  125.6130  138.6938  92.4788
 1KD  O06  O  O     0  -0.485  128.5615  135.5073  95.2398
 1KD  O12  O  O2    0  -0.487  129.0750  138.7351  94.6552
 1KD  O35  O  OS    0  -0.646  119.9401  131.6541  90.3839
 1KD  O36  O  OS    0  -0.647  120.9173  131.1320  92.6319
 1KD  S34  S  S     0   1.344  121.0985  131.3617  91.2099
 1KD  H1   H  HCH2  0   0.277  122.8153  132.9197  93.0789
 1KD  H2   H  HCH2  0   0.264  123.8995  131.9601  92.0487
 1KD  H3   H  HCH2  0   0.242  125.2140  134.8442  94.0211
 1KD  H4   H  HCH2  0   0.272  126.7767  135.1226  93.2830
 1KD  H5   H  HCH2  0   0.264  125.7781  133.1653  92.2804
 1KD  H6   H  HCH2  0   0.256  126.0200  134.4385  91.1103
 1KD  H7   H  HCH2  0   0.218  128.1650  139.2598  92.8740
 1KD  H8   H  HCH2  0   0.208  127.2392  139.6267  94.3364
 1KD  H9   H  HCH3  0   0.230  127.7231  134.5353  98.8344
 1KD  H10  H  HCH3  0   0.234  127.9936  133.8066  97.2500
 1KD  H11  H  HCH3  0   0.231  129.0983  135.0438  97.8617
 1KD  H13  H  HCR6  0   0.252  133.3905  141.4578  97.3366
 1KD  H14  H  HCR6  0   0.251  132.5462  137.2679  97.5559
 1KD  H15  H  HCR6  0   0.251  130.6253  137.5679  96.0617
 1KD  H16  H  HCH2  0   0.221  129.0447  140.6500  95.4214
 1KD  H17  H  HCH2  0   0.221  130.0775  140.4245  94.0162
 1KD  H18  H  HCR6  0   0.248  131.4627  141.7642  95.8422
 1KD  H19  H  HCH2  0   0.240  124.2120  136.7971  90.9095
 1KD  H20  H  HCH2  0   0.257  123.4674  137.4465  92.3579
 1KD  H21  H  HCH2  0   0.269  122.2441  135.4721  91.6485
 1KD  H22  H  HCH2  0   0.253  122.9971  135.1854  93.2020
 1KD  H23  H  HCH1  0   0.295  127.9459  136.8300  93.3372
 1KD  H24  H  HCH3  0   0.239  127.0650  136.8870  99.0853
 1KD  H25  H  HCH3  0   0.232  128.3354  137.4916  98.0215
 1KD  H26  H  HCH3  0   0.231  126.6475  137.8989  97.7108
 1KD  H27  H  HCR6  0   0.253  125.1871  135.2516  89.2183
 1KD  H28  H  HCR6  0   0.254  124.3649  134.8889  86.9123
 1KD  H29  H  HCR6  0   0.258  122.4113  133.4381  86.5107
 1KD  H30  H  HCR6  0   0.271  121.2536  132.3325  88.3683
 1KD  H31  H  HCH3  0   0.311  121.2976  129.1034  90.5921
 1KD  H32  H  HCH3  0   0.294  122.1909  130.1584  89.4702
 1KD  H33  H  HCH3  0   0.297  122.8686  129.7883  91.0803
 1KD  H34  H  HNH1  0   0.401  126.2143  137.5616  95.6120
 1KD  H35  H  HNH2  0   0.352  125.5441  134.9664  98.0520
 1KD  H36  H  HNH2  0   0.346  125.1490  136.0516  96.9293
 1KD  C05  C  C     0   0.639  127.6340  136.1023  95.7636
 1KD  H12  H  HCR6  0   0.251  133.9450  139.2028  98.2067

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
 1KD  C32  C31  aromatic  1.386  0.020  1.386
 1KD  C32  C33  aromatic  1.394  0.020  1.394
 1KD  C31  C30  aromatic  1.394  0.020  1.394
 1KD  C33  C28  aromatic  1.386  0.020  1.386
 1KD  C30  C29  aromatic  1.380  0.020  1.380
 1KD  C28  C29  aromatic  1.395  0.020  1.395
 1KD  C28  N27  single    1.410  0.020  1.410
 1KD  C37  S34  single    1.778  0.020  1.778
 1KD  C29  C23  single    1.512  0.020  1.512
 1KD  N27  S34  single    1.656  0.020  1.656
 1KD  N27  C26  single    1.474  0.020  1.474
 1KD  O35  S34  double    1.453  0.020  1.453
 1KD  S34  O36  double    1.452  0.020  1.452
 1KD  C23  C22  single    1.543  0.020  1.543
 1KD  C23  C26  single    1.538  0.020  1.538
 1KD  C23  C24  single    1.539  0.020  1.539
 1KD  C22  C21  single    1.515  0.020  1.515
 1KD  C21  N20  single    1.462  0.020  1.462
 1KD  C24  C25  single    1.522  0.020  1.522
 1KD  C16  C17  aromatic  1.387  0.020  1.387
 1KD  C16  C15  aromatic  1.391  0.020  1.391
 1KD  N20  C25  single    1.457  0.020  1.457
 1KD  N20  C02  single    1.345  0.020  1.345
 1KD  O01  C02  double    1.225  0.020  1.225
 1KD  C17  C18  aromatic  1.390  0.020  1.390
 1KD  C15  C14  aromatic  1.391  0.020  1.391
 1KD  C02  C03  single    1.532  0.020  1.532
 1KD  C18  C19  aromatic  1.386  0.020  1.386
 1KD  C14  C19  aromatic  1.394  0.020  1.394
 1KD  C14  C13  single    1.505  0.020  1.505
 1KD  C03  C11  single    1.525  0.020  1.525
 1KD  C03  N04  single    1.444  0.020  1.444
 1KD  C11  O12  single    1.402  0.020  1.402
 1KD  C13  O12  single    1.397  0.020  1.397
 1KD  N04  C05  single    1.351  0.020  1.351
 1KD  O06  C05  double    1.220  0.020  1.220
 1KD  C05  C07  single    1.538  0.020  1.538
 1KD  N08  C07  single    1.465  0.020  1.465
 1KD  C07  C10  single    1.523  0.020  1.523
 1KD  C07  C09  single    1.536  0.020  1.536
 1KD  C26  H1   single    0.970  0.020  1.090
 1KD  C26  H2   single    0.970  0.020  1.090
 1KD  C25  H3   single    0.970  0.020  1.090
 1KD  C25  H4   single    0.970  0.020  1.090
 1KD  C24  H5   single    0.970  0.020  1.090
 1KD  C24  H6   single    0.970  0.020  1.090
 1KD  C11  H7   single    0.970  0.020  1.090
 1KD  C11  H8   single    0.970  0.020  1.090
 1KD  C10  H9   single    0.970  0.020  1.090
 1KD  C10  H10  single    0.970  0.020  1.090
 1KD  C10  H11  single    0.970  0.020  1.090
 1KD  C17  H12  single    0.930  0.020  1.080
 1KD  C18  H13  single    0.930  0.020  1.080
 1KD  C16  H14  single    0.930  0.020  1.080
 1KD  C15  H15  single    0.930  0.020  1.080
 1KD  C13  H16  single    0.970  0.020  1.090
 1KD  C13  H17  single    0.970  0.020  1.090
 1KD  C19  H18  single    0.930  0.020  1.080
 1KD  C21  H19  single    0.970  0.020  1.090
 1KD  C21  H20  single    0.970  0.020  1.090
 1KD  C22  H21  single    0.970  0.020  1.090
 1KD  C22  H22  single    0.970  0.020  1.090
 1KD  C03  H23  single    0.970  0.020  1.090
 1KD  C09  H24  single    0.970  0.020  1.090
 1KD  C09  H25  single    0.970  0.020  1.090
 1KD  C09  H26  single    0.970  0.020  1.090
 1KD  C30  H27  single    0.930  0.020  1.080
 1KD  C31  H28  single    0.930  0.020  1.080
 1KD  C32  H29  single    0.930  0.020  1.080
 1KD  C33  H30  single    0.930  0.020  1.080
 1KD  C37  H31  single    0.970  0.020  1.090
 1KD  C37  H32  single    0.970  0.020  1.090
 1KD  C37  H33  single    0.970  0.020  1.090
 1KD  N04  H34  single    0.860  0.020  1.020
 1KD  N08  H35  single    0.890  0.020  1.040
 1KD  N08  H36  single    0.890  0.020  1.040

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
 1KD  N27  C28  C33  129.90  3.000
 1KD  N27  C28  C29  108.67  3.000
 1KD  C33  C28  C29  121.43  3.000
 1KD  H2   C26  H1   108.96  3.000
 1KD  H2   C26  N27  110.40  3.000
 1KD  H1   C26  N27  111.12  3.000
 1KD  H2   C26  C23  110.52  3.000
 1KD  H1   C26  C23  112.87  3.000
 1KD  N27  C26  C23  102.88  3.000
 1KD  H4   C25  H3   106.81  3.000
 1KD  H4   C25  N20  110.13  3.000
 1KD  H3   C25  N20  110.72  3.000
 1KD  H4   C25  C24  107.72  3.000
 1KD  H3   C25  C24  111.13  3.000
 1KD  N20  C25  C24  110.21  3.000
 1KD  H6   C24  H5   106.19  3.000
 1KD  H6   C24  C23  109.98  3.000
 1KD  H5   C24  C23  110.70  3.000
 1KD  H6   C24  C25  107.70  3.000
 1KD  H5   C24  C25  108.67  3.000
 1KD  C23  C24  C25  113.30  3.000
 1KD  H8   C11  H7   107.44  3.000
 1KD  H8   C11  O12  110.81  3.000
 1KD  H7   C11  O12  111.07  3.000
 1KD  H8   C11  C03  110.19  3.000
 1KD  H7   C11  C03  110.16  3.000
 1KD  O12  C11  C03  107.18  3.000
 1KD  H11  C10  H10  108.52  3.000
 1KD  H11  C10  H9   107.60  3.000
 1KD  H10  C10  H9   108.06  3.000
 1KD  H11  C10  C07  111.53  3.000
 1KD  H10  C10  C07  111.74  3.000
 1KD  H9   C10  C07  109.24  3.000
 1KD  H12  C17  C16  120.34  3.000
 1KD  H12  C17  C18  120.28  3.000
 1KD  C16  C17  C18  119.38  3.000
 1KD  H13  C18  C19  119.78  3.000
 1KD  H13  C18  C17  120.14  3.000
 1KD  C19  C18  C17  120.08  3.000
 1KD  H14  C16  C15  119.44  3.000
 1KD  H14  C16  C17  120.00  3.000
 1KD  C15  C16  C17  120.56  3.000
 1KD  H15  C15  C14  120.45  3.000
 1KD  H15  C15  C16  119.26  3.000
 1KD  C14  C15  C16  120.29  3.000
 1KD  C19  C14  C13  118.54  3.000
 1KD  C13  C14  C15  122.61  3.000
 1KD  C19  C14  C15  118.85  3.000
 1KD  H17  C13  H16  106.09  3.000
 1KD  H17  C13  O12  111.06  3.000
 1KD  H16  C13  O12  110.77  3.000
 1KD  H17  C13  C14  109.38  3.000
 1KD  H16  C13  C14  109.11  3.000
 1KD  O12  C13  C14  110.32  3.000
 1KD  C29  C23  C22  109.44  3.000
 1KD  C22  C23  C24  109.21  3.000
 1KD  C29  C23  C24  114.03  3.000
 1KD  C24  C23  C26  113.62  3.000
 1KD  C22  C23  C26  109.58  3.000
 1KD  C29  C23  C26  100.67  3.000
 1KD  H18  C19  C14  119.60  3.000
 1KD  H18  C19  C18  119.55  3.000
 1KD  C14  C19  C18  120.85  3.000
 1KD  H20  C21  H19  106.73  3.000
 1KD  H20  C21  N20  109.27  3.000
 1KD  H19  C21  N20  110.44  3.000
 1KD  H20  C21  C22  109.39  3.000
 1KD  H19  C21  C22  110.61  3.000
 1KD  N20  C21  C22  110.32  3.000
 1KD  H22  C22  H21  106.41  3.000
 1KD  H22  C22  C21  109.07  3.000
 1KD  H21  C22  C21  108.80  3.000
 1KD  H22  C22  C23  109.33  3.000
 1KD  H21  C22  C23  110.76  3.000
 1KD  C21  C22  C23  112.29  3.000
 1KD  O01  C02  N20  121.72  3.000
 1KD  O01  C02  C03  120.09  3.000
 1KD  N20  C02  C03  118.17  3.000
 1KD  H23  C03  N04  107.83  3.000
 1KD  H23  C03  C02  109.23  3.000
 1KD  N04  C03  C02  110.35  3.000
 1KD  H23  C03  C11  108.16  3.000
 1KD  N04  C03  C11  110.78  3.000
 1KD  C02  C03  C11  110.41  3.000
 1KD  N08  C07  C09  113.69  3.000
 1KD  C09  C07  C05  109.60  3.000
 1KD  N08  C07  C05  107.16  3.000
 1KD  C09  C07  C10  108.99  3.000
 1KD  N08  C07  C10  107.86  3.000
 1KD  C05  C07  C10  109.46  3.000
 1KD  H26  C09  H25  107.78  3.000
 1KD  H26  C09  H24  107.23  3.000
 1KD  H25  C09  H24  107.79  3.000
 1KD  H26  C09  C07  112.66  3.000
 1KD  H25  C09  C07  111.57  3.000
 1KD  H24  C09  C07  109.60  3.000
 1KD  C30  C29  C23  130.29  3.000
 1KD  C23  C29  C28  109.58  3.000
 1KD  C30  C29  C28  120.04  3.000
 1KD  H27  C30  C31  119.95  3.000
 1KD  H27  C30  C29  120.68  3.000
 1KD  C31  C30  C29  119.37  3.000
 1KD  H28  C31  C32  120.07  3.000
 1KD  H28  C31  C30  119.95  3.000
 1KD  C32  C31  C30  119.97  3.000
 1KD  H29  C32  C33  118.82  3.000
 1KD  H29  C32  C31  119.81  3.000
 1KD  C33  C32  C31  121.37  3.000
 1KD  H30  C33  C32  119.81  3.000
 1KD  H30  C33  C28  122.37  3.000
 1KD  C32  C33  C28  117.81  3.000
 1KD  H33  C37  H32  110.29  3.000
 1KD  H33  C37  H31  109.85  3.000
 1KD  H32  C37  H31  109.72  3.000
 1KD  H33  C37  S34  109.31  3.000
 1KD  H32  C37  S34  110.00  3.000
 1KD  H31  C37  S34  107.63  3.000
 1KD  H34  N04  C05  119.13  3.000
 1KD  H34  N04  C03  115.84  3.000
 1KD  C05  N04  C03  123.90  3.000
 1KD  H36  N08  H35  105.20  3.000
 1KD  H36  N08  C07  111.21  3.000
 1KD  H35  N08  C07  108.60  3.000
 1KD  C02  N20  C21  117.49  3.000
 1KD  C02  N20  C25  125.58  3.000
 1KD  C21  N20  C25  116.92  3.000
 1KD  S34  N27  C26  119.97  3.000
 1KD  C26  N27  C28  107.89  3.000
 1KD  S34  N27  C28  123.59  3.000
 1KD  C13  O12  C11  113.61  3.000
 1KD  O36  S34  O35  119.30  3.000
 1KD  O36  S34  N27  105.97  3.000
 1KD  O35  S34  N27  107.55  3.000
 1KD  O36  S34  C37  108.59  3.000
 1KD  O35  S34  C37  108.68  3.000
 1KD  N27  S34  C37  105.97  3.000
 1KD  O06  C05  N04  122.35  3.000
 1KD  O06  C05  C07  122.65  3.000
 1KD  N04  C05  C07  114.99  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
 1KD  CONST_01  C31  C32  C33  C28     0.00   0.0  0
 1KD  CONST_02  C31  C30  C29  C28     0.00   0.0  0
 1KD  CONST_03  C14  C15  C16  C17     0.00   0.0  0
 1KD  CONST_04  C14  C19  C18  C17     0.00   0.0  0
 1KD  CONST_05  C15  C16  C17  C18     0.00   0.0  0
 1KD  CONST_06  C15  C14  C19  C18     0.00   0.0  0
 1KD  CONST_07  C19  C18  C17  C16     0.00   0.0  0
 1KD  CONST_08  C19  C14  C15  C16     0.00   0.0  0
 1KD  CONST_09  C32  C31  C30  C29     0.00   0.0  0
 1KD  CONST_10  C32  C33  C28  C29     0.00   0.0  0
 1KD  CONST_11  C33  C32  C31  C30     0.00   0.0  0
 1KD  CONST_12  C33  C28  C29  C30     0.00   0.0  0
 1KD  CONST_13  C31  C30  C29  C23   180.00   0.0  0
 1KD  CONST_14  C33  C28  C29  C23   180.00   0.0  0
 1KD  CONST_15  N27  C28  C29  C23     0.00   0.0  0
 1KD  CONST_16  C13  C14  C19  C18   180.00   0.0  0
 1KD  CONST_17  C13  C14  C15  C16   180.00   0.0  0
 1KD  CONST_18  H29  C32  C33  C28   180.00   0.0  0
 1KD  CONST_19  H27  C30  C29  C28   180.00   0.0  0
 1KD  CONST_20  H15  C15  C16  C17   180.00   0.0  0
 1KD  CONST_21  H18  C19  C18  C17   180.00   0.0  0
 1KD  CONST_22  H14  C16  C17  C18   180.00   0.0  0
 1KD  CONST_23  H13  C18  C17  C16   180.00   0.0  0
 1KD  CONST_24  H12  C17  C16  C15   180.00   0.0  0
 1KD  CONST_25  H18  C19  C14  C15   180.00   0.0  0
 1KD  CONST_26  H14  C16  C15  C14   180.00   0.0  0
 1KD  CONST_27  H13  C18  C19  C14   180.00   0.0  0
 1KD  CONST_28  H27  C30  C29  C23     0.00   0.0  0
 1KD  CONST_29  H12  C17  C18  C19   180.00   0.0  0
 1KD  CONST_30  H15  C15  C14  C19   180.00   0.0  0
 1KD  CONST_31  H28  C31  C30  C29   180.00   0.0  0
 1KD  CONST_32  H30  C33  C28  C29   180.00   0.0  0
 1KD  CONST_33  H29  C32  C31  C30   180.00   0.0  0
 1KD  CONST_34  H30  C33  C32  C31   180.00   0.0  0
 1KD  CONST_35  H27  C30  C31  C32   180.00   0.0  0
 1KD  CONST_36  H28  C31  C32  C33   180.00   0.0  0
 1KD  CONST_37  H30  C33  C28  N27     0.00   0.0  0
 1KD  CONST_38  O01  C02  N20  C25   180.00   0.0  0
 1KD  CONST_39  C03  C02  N20  C25     0.00   0.0  0
 1KD  CONST_40  O01  C02  N20  C21     0.00   0.0  0
 1KD  CONST_41  C03  C02  N20  C21   180.00   0.0  0
 1KD  CONST_42  O06  C05  N04  C03     0.00   0.0  0
 1KD  CONST_43  C07  C05  N04  C03   180.00   0.0  0
 1KD  CONST_44  H34  N04  C05  C07     0.00   0.0  0
 1KD  CONST_45  H34  N04  C05  O06   180.00   0.0  0
 1KD  Var_01    C22  C23  C29  C28   -93.78  30.0  1
 1KD  Var_02    C26  C23  C29  C28    21.56  30.0  1
 1KD  Var_03    C24  C23  C29  C28   143.59  30.0  1
 1KD  Var_04    C23  C26  N27  C28    30.39  30.0  1
 1KD  Var_05    C33  C28  N27  C26   162.54  30.0  1
 1KD  Var_06    C29  C28  N27  C26   -17.36  30.0  1
 1KD  Var_07    C30  C29  C23  C26  -161.88  30.0  1
 1KD  Var_08    C21  C22  C23  C26   166.75  30.0  3
 1KD  Var_09    C25  C24  C23  C26  -106.21  30.0  3
 1KD  Var_10    C29  C23  C24  C25   139.20  30.0  3
 1KD  Var_11    C22  C23  C24  C25    16.44  30.0  3
 1KD  Var_12    C22  C21  N20  C25    16.82  30.0  1
 1KD  Var_13    C30  C29  C23  C24   -39.86  30.0  1
 1KD  Var_14    C21  C22  C23  C24    41.71  30.0  3
 1KD  Var_15    N27  C26  C23  C24  -152.63  30.0  1
 1KD  Var_16    C21  N20  C25  C24    40.82  30.0  1
 1KD  Var_17    N20  C21  C22  C23   -60.93  30.0  1
 1KD  Var_18    N20  C25  C24  C23   -58.99  30.0  1
 1KD  Var_19    C29  C23  C22  C21   -83.75  30.0  3
 1KD  Var_20    C30  C29  C23  C22    82.78  30.0  1
 1KD  Var_21    N27  C26  C23  C22    84.92  30.0  1
 1KD  Var_22    N27  C26  C23  C29   -30.32  30.0  1
 1KD  Var_23    C02  N20  C25  C24  -138.37  30.0  1
 1KD  Var_24    S34  N27  C26  C23   179.40  30.0  1
 1KD  Var_25    C02  N20  C21  C22  -163.92  30.0  1
 1KD  Var_26    S34  N27  C28  C29  -164.99  30.0  1
 1KD  Var_27    S34  N27  C28  C33    14.92  30.0  1
 1KD  Var_28    H1   C26  N27  C28   151.44  30.0  1
 1KD  Var_29    H2   C26  N27  C28   -87.55  30.0  1
 1KD  Var_30    H21  C22  C23  C26   -71.38  30.0  3
 1KD  Var_31    H22  C22  C23  C26    45.56  30.0  3
 1KD  Var_32    H5   C24  C23  C26    16.16  30.0  3
 1KD  Var_33    H6   C24  C23  C26   133.20  30.0  3
 1KD  Var_34    H19  C21  N20  C25  -105.77  30.0  1
 1KD  Var_35    H20  C21  N20  C25   137.12  30.0  1
 1KD  Var_36    H21  C22  C23  C24   163.58  30.0  3
 1KD  Var_37    H22  C22  C23  C24   -79.48  30.0  3
 1KD  Var_38    H1   C26  C23  C24    87.52  30.0  1
 1KD  Var_39    H2   C26  C23  C24   -34.77  30.0  1
 1KD  Var_40    H19  C21  C22  C23    61.56  30.0  1
 1KD  Var_41    H20  C21  C22  C23   178.84  30.0  1
 1KD  Var_42    H3   C25  C24  C23    64.14  30.0  1
 1KD  Var_43    H4   C25  C24  C23  -179.17  30.0  1
 1KD  Var_44    H3   C25  N20  C21   -82.55  30.0  1
 1KD  Var_45    H4   C25  N20  C21   159.54  30.0  1
 1KD  Var_46    H1   C26  C23  C22   -34.93  30.0  1
 1KD  Var_47    H2   C26  C23  C22  -157.22  30.0  1
 1KD  Var_48    H5   C24  C23  C22   138.82  30.0  3
 1KD  Var_49    H6   C24  C23  C22  -104.14  30.0  3
 1KD  Var_50    H21  C22  C23  C29    38.11  30.0  3
 1KD  Var_51    H22  C22  C23  C29   155.06  30.0  3
 1KD  Var_52    H1   C26  C23  C29  -150.17  30.0  1
 1KD  Var_53    H2   C26  C23  C29    87.54  30.0  1
 1KD  Var_54    H5   C24  C23  C29   -98.42  30.0  3
 1KD  Var_55    H6   C24  C23  C29    18.62  30.0  3
 1KD  Var_56    H21  C22  C21  N20   176.10  30.0  1
 1KD  Var_57    H22  C22  C21  N20    60.42  30.0  1
 1KD  Var_58    H5   C24  C25  N20   177.51  30.0  1
 1KD  Var_59    H6   C24  C25  N20    62.88  30.0  1
 1KD  Var_60    C37  S34  N27  C28    63.40  30.0  3
 1KD  Var_61    O35  S34  N27  C28   -52.70  30.0  3
 1KD  Var_62    O36  S34  N27  C28   178.67  30.0  3
 1KD  Var_63    C37  S34  N27  C26   -80.57  30.0  3
 1KD  Var_64    O35  S34  N27  C26   163.33  30.0  3
 1KD  Var_65    O36  S34  N27  C26    34.70  30.0  3
 1KD  Var_66    O12  C13  C14  C15    -1.76  30.0  2
 1KD  Var_67    O12  C13  C14  C19   178.67  30.0  2
 1KD  Var_68    H16  C13  C14  C15   120.15  30.0  2
 1KD  Var_69    H17  C13  C14  C15  -124.21  30.0  2
 1KD  Var_70    H16  C13  C14  C19   -59.42  30.0  2
 1KD  Var_71    H17  C13  C14  C19    56.22  30.0  2
 1KD  Var_72    H19  C21  N20  C02    73.49  30.0  1
 1KD  Var_73    H20  C21  N20  C02   -43.62  30.0  1
 1KD  Var_74    H3   C25  N20  C02    98.27  30.0  1
 1KD  Var_75    H4   C25  N20  C02   -19.65  30.0  1
 1KD  Var_76    H1   C26  N27  S34   -59.55  30.0  1
 1KD  Var_77    H2   C26  N27  S34    61.46  30.0  1
 1KD  Var_78    C14  C13  O12  C11   176.30  30.0  1
 1KD  Var_79    H31  C37  S34  N27   179.50  30.0  3
 1KD  Var_80    H32  C37  S34  N27   -60.99  30.0  3
 1KD  Var_81    H33  C37  S34  N27    60.24  30.0  3
 1KD  Var_82    N04  C05  C07  C10   178.85  30.0  2
 1KD  Var_83    O06  C05  C07  C10     0.14  30.0  2
 1KD  Var_84    C03  C11  O12  C13  -173.73  30.0  2
 1KD  Var_85    N04  C05  C07  C09   -61.67  30.0  2
 1KD  Var_86    O06  C05  C07  C09   119.62  30.0  2
 1KD  Var_87    N08  C07  C05  N04    62.14  30.0  3
 1KD  Var_88    O06  C05  C07  N08  -116.58  30.0  2
 1KD  Var_89    H16  C13  O12  C11    55.38  30.0  1
 1KD  Var_90    H17  C13  O12  C11   -62.24  30.0  1
 1KD  Var_91    H35  N08  C07  C10    52.38  30.0  3
 1KD  Var_92    H36  N08  C07  C10   167.67  30.0  3
 1KD  Var_93    H24  C09  C07  C10   -55.94  30.0  3
 1KD  Var_94    H25  C09  C07  C10    63.37  30.0  3
 1KD  Var_95    H26  C09  C07  C10  -175.24  30.0  3
 1KD  Var_96    H7   C11  O12  C13    65.89  30.0  2
 1KD  Var_97    H8   C11  O12  C13   -53.46  30.0  2
 1KD  Var_98    H35  N08  C07  C05   170.14  30.0  3
 1KD  Var_99    H36  N08  C07  C05   -74.57  30.0  3
 1KD  Var_100   H9   C10  C07  C05  -179.50  30.0  3
 1KD  Var_101   H10  C10  C07  C05   -59.98  30.0  3
 1KD  Var_102   H11  C10  C07  C05    61.68  30.0  3
 1KD  Var_103   H24  C09  C07  C05  -175.71  30.0  3
 1KD  Var_104   H25  C09  C07  C05   -56.40  30.0  3
 1KD  Var_105   H26  C09  C07  C05    64.99  30.0  3
 1KD  Var_106   H35  N08  C07  C09   -68.60  30.0  3
 1KD  Var_107   H36  N08  C07  C09    46.69  30.0  3
 1KD  Var_108   H9   C10  C07  C09    60.64  30.0  3
 1KD  Var_109   H10  C10  C07  C09  -179.84  30.0  3
 1KD  Var_110   H11  C10  C07  C09   -58.18  30.0  3
 1KD  Var_111   H9   C10  C07  N08   -63.23  30.0  3
 1KD  Var_112   H10  C10  C07  N08    56.29  30.0  3
 1KD  Var_113   H11  C10  C07  N08   177.95  30.0  3
 1KD  Var_114   H24  C09  C07  N08    64.41  30.0  3
 1KD  Var_115   H25  C09  C07  N08  -176.28  30.0  3
 1KD  Var_116   H26  C09  C07  N08   -54.89  30.0  3
 1KD  Var_117   H31  C37  S34  O35   -65.16  30.0  3
 1KD  Var_118   H32  C37  S34  O35    54.34  30.0  3
 1KD  Var_119   H33  C37  S34  O35   175.57  30.0  3
 1KD  Var_120   H31  C37  S34  O36    66.04  30.0  3
 1KD  Var_121   H32  C37  S34  O36  -174.45  30.0  3
 1KD  Var_122   H33  C37  S34  O36   -53.22  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
 1KD  chir_01  C03  C02  C11  N04  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
 1KD  plan-1  C17  0.020
 1KD  plan-1  C18  0.020
 1KD  plan-1  C16  0.020
 1KD  plan-1  C15  0.020
 1KD  plan-1  C14  0.020
 1KD  plan-1  C13  0.020
 1KD  plan-1  C19  0.020
 1KD  plan-1  H13  0.020
 1KD  plan-1  H14  0.020
 1KD  plan-1  H15  0.020
 1KD  plan-1  H18  0.020
 1KD  plan-1  H12  0.020
 1KD  plan-2  C28  0.020
 1KD  plan-2  C23  0.020
 1KD  plan-2  C29  0.020
 1KD  plan-2  C30  0.020
 1KD  plan-2  C31  0.020
 1KD  plan-2  C32  0.020
 1KD  plan-2  C33  0.020
 1KD  plan-2  N27  0.020
 1KD  plan-2  H27  0.020
 1KD  plan-2  H28  0.020
 1KD  plan-2  H29  0.020
 1KD  plan-2  H30  0.020
 1KD  plan-3  C25  0.020
 1KD  plan-3  C21  0.020
 1KD  plan-3  C02  0.020
 1KD  plan-3  C03  0.020
 1KD  plan-3  N20  0.020
 1KD  plan-3  O01  0.020
 1KD  plan-4  C03  0.020
 1KD  plan-4  C07  0.020
 1KD  plan-4  N04  0.020
 1KD  plan-4  O06  0.020
 1KD  plan-4  H34  0.020
 1KD  plan-4  C05  0.020

