# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 29 18:40:35 2020
#   Inital geometry file: a 229 line input string
#   Ligand name: (2~{R})-2-[[(2~{S})-2-[[(4~{R})-5-azanyl-4-[[(2~{S})-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-6-[2-[2-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]hexanoyl]amino]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@H](C)C(O)=O)C(N)=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
 K5T  K5T  '(2~{R})-2-[[(2~{S})-2-[[(4~{R})-5-azanyl-4-[[(2~{S})-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-6-[2-[2-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]hexanoyl]amino]propanoic acid'  ligand  95  49  .  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_K5T
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
 K5T  C10  C  C      0   0.532   -8.8445   0.0852  -0.1960
 K5T  N12  N  NH1    0  -0.645  -11.2528  -0.0070  -0.0434
 K5T  C13  C  C      0   0.529  -12.4815   0.2471   0.4136
 K5T  C17  C  CH2    0  -0.411  -17.2606   0.0431   0.3456
 K5T  C24  C  CH3    0  -0.658    7.1618   5.9063   1.3882
 K5T  C28  C  CH1    0  -0.201    7.7363   5.1234   0.2095
 K5T  C01  C  CH2    0  -0.234    0.7517   1.0316  -0.3261
 K5T  N02  N  NH1    0  -0.643   -0.5432   1.4392   0.1844
 K5T  C03  C  C      0   0.525   -1.6909   0.9070  -0.2400
 K5T  C04  C  CH2    0  -0.374   -2.9325   1.4501   0.4508
 K5T  N05  N  NH1    0  -0.645   -4.0988   0.8058  -0.0855
 K5T  C06  C  C      0   0.532   -5.3254   1.0327   0.3879
 K5T  O07  O  O      0  -0.492   -5.5645   1.8130   1.2984
 K5T  C08  C  CH2    0  -0.372   -6.4200   0.2290  -0.2950
 K5T  N09  N  NH1    0  -0.645   -7.6981   0.6167   0.2339
 K5T  C11  C  CH2    0  -0.372  -10.0819   0.6119   0.5117
 K5T  C14  C  CH2    0  -0.367  -13.5853  -0.5262  -0.2883
 K5T  N15  N  NH1    0  -0.644  -14.8638  -0.0929   0.1978
 K5T  C16  C  C      0   0.534  -16.0215  -0.5706  -0.2854
 K5T  N18  N  NH2    0  -0.790  -18.4685  -0.5870  -0.1359
 K5T  O19  O  O      0  -0.498  -16.0690  -1.4088  -1.1726
 K5T  O20  O  O      0  -0.493  -12.7106   1.0287   1.3257
 K5T  O21  O  O      0  -0.491   -8.9081  -0.7547  -1.0823
 K5T  O22  O  O      0  -0.495   -1.7571   0.0514  -1.1120
 K5T  C23  C  CH2    0  -0.479    1.8610   1.8264   0.3416
 K5T  C27  C  C      0   0.418    7.9107   6.0492  -1.0201
 K5T  N29  N  NH1    0  -0.634    6.8959   4.0058  -0.1584
 K5T  C31  C  C      0   0.552    6.7593   2.8802   0.5426
 K5T  O32  O  O      0  -0.495    7.9890   0.5949  -0.9446
 K5T  C35  C  C      0   0.518   10.2735  -4.0063  -0.4077
 K5T  C37  C  CH3    0  -0.652    5.2833  -5.7950   0.7400
 K5T  N38  N  NH2    0  -0.773    6.6313  -7.7579   0.2190
 K5T  C39  C  CH1    0  -0.228    6.5136  -6.3325   0.0092
 K5T  C40  C  C      0   0.531    7.7426  -5.5381   0.4584
 K5T  N41  N  NH1    0  -0.630    7.8701  -4.3208  -0.0994
 K5T  C42  C  CH1    0  -0.192    8.9799  -3.4560   0.1989
 K5T  C43  C  CH2    0  -0.453    8.7103  -2.0555  -0.3538
 K5T  C44  C  CH2    0  -0.588    7.5525  -1.3797   0.3645
 K5T  N46  N  NH1    0  -0.644    6.0970   0.5408   0.2634
 K5T  C47  C  CH1    0  -0.183    5.7401   1.8993  -0.0482
 K5T  C48  C  CH2    0  -0.456    4.3471   2.2257   0.4915
 K5T  C49  C  CH2    0  -0.424    3.2376   1.4050  -0.1550
 K5T  H1   H  HNH1   0   0.407  -11.1129  -0.6571  -0.8035
 K5T  H2   H  HCH2   0   0.260  -17.1973  -0.0937   1.4285
 K5T  H3   H  HCH2   0   0.238  -17.2106   1.1292   0.1800
 K5T  H4   H  HCH3   0   0.227    7.8177   6.7348   1.6512
 K5T  H5   H  HCH3   0   0.217    6.1799   6.3140   1.1408
 K5T  H6   H  HCH3   0   0.231    7.0536   5.2707   2.2661
 K5T  H7   H  HCH1   0   0.237    8.7256   4.7467   0.4902
 K5T  H8   H  HCH2   0   0.235    0.8997  -0.0372  -0.1474
 K5T  H9   H  HCH2   0   0.237    0.7878   1.1820  -1.4082
 K5T  H10  H  HNH1   0   0.408   -0.5689   2.1325   0.9155
 K5T  H11  H  HCH2   0   0.282   -2.8483   1.2760   1.5273
 K5T  H12  H  HCH2   0   0.282   -2.9775   2.5342   0.3097
 K5T  H13  H  HNH1   0   0.408   -3.9537   0.1529  -0.8424
 K5T  H14  H  HCH2   0   0.282   -6.3715   0.3960  -1.3745
 K5T  H15  H  HCH2   0   0.285   -6.2312  -0.8366  -0.1318
 K5T  H16  H  HNH1   0   0.408   -7.6981   1.2981   0.9792
 K5T  H17  H  HCH2   0   0.283   -9.9952   0.4045   1.5823
 K5T  H18  H  HCH2   0   0.282  -10.1204   1.6999   0.4045
 K5T  H19  H  HCH2   0   0.275  -13.5002  -0.3760  -1.3684
 K5T  H20  H  HCH2   0   0.279  -13.4308  -1.5954  -0.1096
 K5T  H21  H  HNH1   0   0.400  -14.8652   0.5910   0.9397
 K5T  H22  H  HNH2   0   0.354  -19.2581  -0.1881   0.3538
 K5T  H24  H  HNH2   0   0.345  -18.6054  -0.3661  -1.1134
 K5T  H25  H  HCH2   0   0.236    1.7141   2.8936   0.1496
 K5T  H26  H  HCH2   0   0.235    1.8070   1.6898   1.4263
 K5T  H28  H  HNH1   0   0.383    6.4448   4.1068  -1.0576
 K5T  H29  H  HNH2   0   0.409   11.3464  -3.1914   1.1465
 K5T  H30  H  HNH2   0   0.403   12.2915  -3.9343  -0.0813
 K5T  H32  H  HCH3   0   0.232    5.1414  -4.7295   0.5617
 K5T  H33  H  HCH3   0   0.244    4.3912  -6.3187   0.3986
 K5T  H34  H  HNH2   0   0.350    7.4148  -8.1226  -0.3082
 K5T  H35  H  HNH2   0   0.341    6.8460  -7.9396   1.1924
 K5T  H37  H  HCH1   0   0.254    6.3740  -6.1613  -1.0631
 K5T  H38  H  HNH1   0   0.401    7.2898  -4.0880  -0.8906
 K5T  H39  H  HCH1   0   0.272    9.0952  -3.3895   1.2848
 K5T  H40  H  HCH2   0   0.264    9.6131  -1.4535  -0.2459
 K5T  H41  H  HCH2   0   0.251    8.5101  -2.1279  -1.4265
 K5T  H42  H  HCH2   0   0.269    6.6469  -1.9904   0.3146
 K5T  H43  H  HCH2   0   0.280    7.7857  -1.2810   1.4300
 K5T  H44  H  HNH1   0   0.402    5.5711   0.0538   0.9720
 K5T  H45  H  HCH1   0   0.261    5.7199   2.0214  -1.1365
 K5T  H46  H  HCH2   0   0.241    4.3330   2.0920   1.5782
 K5T  H47  H  HCH2   0   0.251    4.1593   3.2868   0.3091
 K5T  H48  H  HCH2   0   0.230    3.3810   0.3399   0.0464
 K5T  H49  H  HCH2   0   0.228    3.2907   1.5240  -1.2418
 K5T  O26  O  O      0  -0.599    7.2505   5.7726  -2.0419
 K5T  C45  C  C      0   0.577    7.2495   0.0022  -0.1728
 K5T  O34  O  O      0  -0.482   10.2732  -4.6416  -1.4487
 K5T  O36  O  O      0  -0.490    8.5263  -5.9548   1.2984
 K5T  O30  O  O      0  -0.506    7.3420   2.6442   1.5926
 K5T  O25  O  OC    -1  -0.603    8.6906   7.0037  -0.8646
 K5T  N33  N  NH2    0  -0.799   11.3817  -3.6853   0.2712
 K5T  H31  H  HCH3   0   0.230    5.3750  -5.9460   1.8172

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
 K5T  O36  C40  double  1.222  0.020  1.222
 K5T  N33  C35  single  1.339  0.020  1.339
 K5T  C40  C39  single  1.531  0.020  1.531
 K5T  C40  N41  single  1.345  0.020  1.345
 K5T  C35  C42  single  1.531  0.020  1.531
 K5T  C35  O34  double  1.220  0.020  1.220
 K5T  C39  N38  single  1.445  0.020  1.445
 K5T  C39  C37  single  1.529  0.020  1.529
 K5T  C42  N41  single  1.438  0.020  1.438
 K5T  C42  C43  single  1.530  0.020  1.530
 K5T  C44  C43  single  1.521  0.020  1.521
 K5T  C44  C45  single  1.513  0.020  1.513
 K5T  N46  C45  single  1.345  0.020  1.345
 K5T  N46  C47  single  1.439  0.020  1.439
 K5T  C45  O32  double  1.222  0.020  1.222
 K5T  O30  C31  double  1.224  0.020  1.224
 K5T  C49  C48  single  1.524  0.020  1.524
 K5T  C49  C23  single  1.523  0.020  1.523
 K5T  C48  C47  single  1.529  0.020  1.529
 K5T  C23  C01  single  1.519  0.020  1.519
 K5T  C47  C31  single  1.533  0.020  1.533
 K5T  C31  N29  single  1.333  0.020  1.333
 K5T  C01  N02  single  1.450  0.020  1.450
 K5T  N29  C28  single  1.446  0.020  1.446
 K5T  O26  C27  deloc   1.248  0.020  1.248
 K5T  C28  C27  single  1.549  0.020  1.549
 K5T  C28  C24  single  1.527  0.020  1.527
 K5T  C27  O25  deloc   1.242  0.020  1.242
 K5T  N02  C03  single  1.334  0.020  1.334
 K5T  C03  O22  double  1.223  0.020  1.223
 K5T  C03  C04  single  1.521  0.020  1.521
 K5T  C04  N05  single  1.436  0.020  1.436
 K5T  N05  C06  single  1.334  0.020  1.334
 K5T  O07  C06  double  1.223  0.020  1.223
 K5T  C06  C08  single  1.520  0.020  1.520
 K5T  C08  N09  single  1.437  0.020  1.437
 K5T  O21  C10  double  1.223  0.020  1.223
 K5T  O20  C13  double  1.223  0.020  1.223
 K5T  N09  C10  single  1.335  0.020  1.335
 K5T  C10  C11  single  1.520  0.020  1.520
 K5T  O19  C16  double  1.221  0.020  1.221
 K5T  C13  C14  single  1.520  0.020  1.520
 K5T  C13  N12  single  1.335  0.020  1.335
 K5T  C14  N15  single  1.435  0.020  1.435
 K5T  C11  N12  single  1.436  0.020  1.436
 K5T  C16  N15  single  1.342  0.020  1.342
 K5T  C16  C17  single  1.520  0.020  1.520
 K5T  N18  C17  single  1.445  0.020  1.445
 K5T  N12  H1   single  0.860  0.020  1.020
 K5T  C17  H2   single  0.970  0.020  1.090
 K5T  C17  H3   single  0.970  0.020  1.090
 K5T  C24  H4   single  0.970  0.020  1.090
 K5T  C24  H5   single  0.970  0.020  1.090
 K5T  C24  H6   single  0.970  0.020  1.090
 K5T  C28  H7   single  0.970  0.020  1.090
 K5T  C01  H8   single  0.970  0.020  1.090
 K5T  C01  H9   single  0.970  0.020  1.090
 K5T  N02  H10  single  0.860  0.020  1.020
 K5T  C04  H11  single  0.970  0.020  1.090
 K5T  C04  H12  single  0.970  0.020  1.090
 K5T  N05  H13  single  0.860  0.020  1.020
 K5T  C08  H14  single  0.970  0.020  1.090
 K5T  C08  H15  single  0.970  0.020  1.090
 K5T  N09  H16  single  0.860  0.020  1.020
 K5T  C11  H17  single  0.970  0.020  1.090
 K5T  C11  H18  single  0.970  0.020  1.090
 K5T  C14  H19  single  0.970  0.020  1.090
 K5T  C14  H20  single  0.970  0.020  1.090
 K5T  N15  H21  single  0.860  0.020  1.020
 K5T  N18  H22  single  0.890  0.020  1.040
 K5T  N18  H24  single  0.890  0.020  1.040
 K5T  C23  H25  single  0.970  0.020  1.090
 K5T  C23  H26  single  0.970  0.020  1.090
 K5T  N29  H28  single  0.860  0.020  1.020
 K5T  N33  H29  single  0.860  0.020  1.020
 K5T  N33  H30  single  0.860  0.020  1.020
 K5T  C37  H31  single  0.970  0.020  1.090
 K5T  C37  H32  single  0.970  0.020  1.090
 K5T  C37  H33  single  0.970  0.020  1.090
 K5T  N38  H34  single  0.890  0.020  1.040
 K5T  N38  H35  single  0.890  0.020  1.040
 K5T  C39  H37  single  0.970  0.020  1.090
 K5T  N41  H38  single  0.860  0.020  1.020
 K5T  C42  H39  single  0.970  0.020  1.090
 K5T  C43  H40  single  0.970  0.020  1.090
 K5T  C43  H41  single  0.970  0.020  1.090
 K5T  C44  H42  single  0.970  0.020  1.090
 K5T  C44  H43  single  0.970  0.020  1.090
 K5T  N46  H44  single  0.860  0.020  1.020
 K5T  C47  H45  single  0.970  0.020  1.090
 K5T  C48  H46  single  0.970  0.020  1.090
 K5T  C48  H47  single  0.970  0.020  1.090
 K5T  C49  H48  single  0.970  0.020  1.090
 K5T  C49  H49  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
 K5T  O21  C10  C11  122.23  3.000
 K5T  C11  C10  N09  114.29  3.000
 K5T  O21  C10  N09  123.49  3.000
 K5T  H1   N12  C11  117.09  3.000
 K5T  H1   N12  C13  120.50  3.000
 K5T  C11  N12  C13  122.41  3.000
 K5T  O20  C13  C14  122.26  3.000
 K5T  C14  C13  N12  114.42  3.000
 K5T  O20  C13  N12  123.32  3.000
 K5T  H3   C17  H2   105.67  3.000
 K5T  H3   C17  N18  114.74  3.000
 K5T  H2   C17  N18  108.90  3.000
 K5T  H3   C17  C16  107.40  3.000
 K5T  H2   C17  C16  108.27  3.000
 K5T  N18  C17  C16  111.54  3.000
 K5T  H6   C24  H5   108.14  3.000
 K5T  H6   C24  H4   108.00  3.000
 K5T  H5   C24  H4   108.21  3.000
 K5T  H6   C24  C28  111.11  3.000
 K5T  H5   C24  C28  110.79  3.000
 K5T  H4   C24  C28  110.48  3.000
 K5T  H7   C28  N29  108.93  3.000
 K5T  H7   C28  C27  107.90  3.000
 K5T  N29  C28  C27  108.99  3.000
 K5T  H7   C28  C24  108.56  3.000
 K5T  C27  C28  C24  110.40  3.000
 K5T  N29  C28  C24  111.96  3.000
 K5T  H9   C01  H8   106.96  3.000
 K5T  H9   C01  C23  109.81  3.000
 K5T  H8   C01  C23  109.92  3.000
 K5T  H9   C01  N02  109.83  3.000
 K5T  H8   C01  N02  109.75  3.000
 K5T  C23  C01  N02  110.50  3.000
 K5T  H10  N02  C03  118.89  3.000
 K5T  H10  N02  C01  118.12  3.000
 K5T  C03  N02  C01  122.95  3.000
 K5T  O22  C03  C04  121.95  3.000
 K5T  C04  C03  N02  114.53  3.000
 K5T  O22  C03  N02  123.51  3.000
 K5T  H12  C04  H11  106.73  3.000
 K5T  H12  C04  N05  111.28  3.000
 K5T  H11  C04  N05  111.02  3.000
 K5T  H12  C04  C03  109.19  3.000
 K5T  H11  C04  C03  109.10  3.000
 K5T  N05  C04  C03  109.46  3.000
 K5T  H13  N05  C06  120.52  3.000
 K5T  H13  N05  C04  116.94  3.000
 K5T  C06  N05  C04  122.53  3.000
 K5T  C08  C06  O07  122.08  3.000
 K5T  C08  C06  N05  114.38  3.000
 K5T  O07  C06  N05  123.54  3.000
 K5T  H15  C08  H14  106.75  3.000
 K5T  H15  C08  N09  111.18  3.000
 K5T  H14  C08  N09  111.21  3.000
 K5T  H15  C08  C06  108.88  3.000
 K5T  H14  C08  C06  109.32  3.000
 K5T  N09  C08  C06  109.43  3.000
 K5T  H16  N09  C08  116.99  3.000
 K5T  H16  N09  C10  120.43  3.000
 K5T  C08  N09  C10  122.55  3.000
 K5T  H18  C11  H17  106.69  3.000
 K5T  H18  C11  N12  111.23  3.000
 K5T  H17  C11  N12  111.17  3.000
 K5T  H18  C11  C10  109.13  3.000
 K5T  H17  C11  C10  109.00  3.000
 K5T  N12  C11  C10  109.54  3.000
 K5T  H20  C14  H19  106.51  3.000
 K5T  H20  C14  N15  111.43  3.000
 K5T  H19  C14  N15  111.25  3.000
 K5T  H20  C14  C13  108.60  3.000
 K5T  H19  C14  C13  109.25  3.000
 K5T  N15  C14  C13  109.70  3.000
 K5T  H21  N15  C16  120.32  3.000
 K5T  H21  N15  C14  117.06  3.000
 K5T  C16  N15  C14  122.62  3.000
 K5T  O19  C16  N15  122.63  3.000
 K5T  N15  C16  C17  114.20  3.000
 K5T  O19  C16  C17  123.15  3.000
 K5T  H24  N18  H22  106.03  3.000
 K5T  H24  N18  C17  109.88  3.000
 K5T  H22  N18  C17  108.62  3.000
 K5T  H26  C23  H25  106.80  3.000
 K5T  H26  C23  C49  109.47  3.000
 K5T  H25  C23  C49  109.51  3.000
 K5T  H26  C23  C01  109.52  3.000
 K5T  H25  C23  C01  109.58  3.000
 K5T  C49  C23  C01  111.84  3.000
 K5T  O26  C27  O25  127.23  3.000
 K5T  O25  C27  C28  115.50  3.000
 K5T  O26  C27  C28  117.26  3.000
 K5T  H28  N29  C31  120.42  3.000
 K5T  H28  N29  C28  114.10  3.000
 K5T  C31  N29  C28  125.34  3.000
 K5T  C47  C31  O30  121.59  3.000
 K5T  C47  C31  N29  113.94  3.000
 K5T  O30  C31  N29  124.42  3.000
 K5T  C42  C35  O34  121.68  3.000
 K5T  O34  C35  N33  123.92  3.000
 K5T  C42  C35  N33  114.35  3.000
 K5T  H33  C37  H32  108.19  3.000
 K5T  H33  C37  H31  108.16  3.000
 K5T  H32  C37  H31  107.91  3.000
 K5T  H33  C37  C39  109.89  3.000
 K5T  H32  C37  C39  111.74  3.000
 K5T  H31  C37  C39  110.83  3.000
 K5T  H35  N38  H34  105.76  3.000
 K5T  H35  N38  C39  109.48  3.000
 K5T  H34  N38  C39  110.04  3.000
 K5T  H37  C39  C40  107.98  3.000
 K5T  H37  C39  N38  107.86  3.000
 K5T  C40  C39  N38  113.81  3.000
 K5T  H37  C39  C37  108.10  3.000
 K5T  N38  C39  C37  110.05  3.000
 K5T  C40  C39  C37  108.87  3.000
 K5T  N41  C40  C39  115.09  3.000
 K5T  N41  C40  O36  122.20  3.000
 K5T  C39  C40  O36  122.66  3.000
 K5T  H38  N41  C42  117.90  3.000
 K5T  H38  N41  C40  118.67  3.000
 K5T  C42  N41  C40  122.09  3.000
 K5T  H39  C42  C43  108.76  3.000
 K5T  H39  C42  N41  108.89  3.000
 K5T  C43  C42  N41  109.85  3.000
 K5T  H39  C42  C35  109.03  3.000
 K5T  C43  C42  C35  109.57  3.000
 K5T  N41  C42  C35  110.71  3.000
 K5T  H41  C43  H40  106.57  3.000
 K5T  H41  C43  C44  110.69  3.000
 K5T  H40  C43  C44  109.77  3.000
 K5T  H41  C43  C42  109.03  3.000
 K5T  H40  C43  C42  108.89  3.000
 K5T  C44  C43  C42  111.74  3.000
 K5T  H43  C44  H42  105.73  3.000
 K5T  H43  C44  C45  107.80  3.000
 K5T  H42  C44  C45  109.15  3.000
 K5T  H43  C44  C43  109.72  3.000
 K5T  H42  C44  C43  111.15  3.000
 K5T  C45  C44  C43  112.98  3.000
 K5T  H44  N46  C47  118.63  3.000
 K5T  H44  N46  C45  118.79  3.000
 K5T  C47  N46  C45  121.36  3.000
 K5T  H45  C47  C48  108.06  3.000
 K5T  H45  C47  N46  108.96  3.000
 K5T  C48  C47  N46  110.55  3.000
 K5T  H45  C47  C31  108.90  3.000
 K5T  C48  C47  C31  109.46  3.000
 K5T  N46  C47  C31  110.84  3.000
 K5T  H47  C48  H46  106.37  3.000
 K5T  H47  C48  C49  109.08  3.000
 K5T  H46  C48  C49  110.24  3.000
 K5T  H47  C48  C47  107.75  3.000
 K5T  H46  C48  C47  109.63  3.000
 K5T  C49  C48  C47  113.49  3.000
 K5T  H49  C49  H48  106.40  3.000
 K5T  H49  C49  C48  109.11  3.000
 K5T  H48  C49  C48  110.54  3.000
 K5T  H49  C49  C23  109.73  3.000
 K5T  H48  C49  C23  109.15  3.000
 K5T  C48  C49  C23  111.76  3.000
 K5T  N46  C45  C44  114.96  3.000
 K5T  N46  C45  O32  121.95  3.000
 K5T  C44  C45  O32  123.09  3.000
 K5T  H30  N33  H29  117.25  3.000
 K5T  H30  N33  C35  120.73  3.000
 K5T  H29  N33  C35  122.02  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
 K5T  CONST_01  C14  N15  C16  C17   180.00   0.0  0
 K5T  CONST_02  O30  C31  N29  C28     0.00   0.0  0
 K5T  CONST_03  C47  C31  N29  C28   180.00   0.0  0
 K5T  CONST_04  O22  C03  N02  C01     0.00   0.0  0
 K5T  CONST_05  C04  C03  N02  C01   180.00   0.0  0
 K5T  CONST_06  O07  C06  N05  C04     0.00   0.0  0
 K5T  CONST_07  C08  C06  N05  C04   180.00   0.0  0
 K5T  CONST_08  O21  C10  N09  C08     0.00   0.0  0
 K5T  CONST_09  C11  C10  N09  C08   180.00   0.0  0
 K5T  CONST_10  O20  C13  N12  C11     0.00   0.0  0
 K5T  CONST_11  C14  C13  N12  C11   180.00   0.0  0
 K5T  CONST_12  O19  C16  N15  C14     0.00   0.0  0
 K5T  CONST_13  C47  N46  C45  O32     0.00   0.0  0
 K5T  CONST_14  C42  N41  C40  O36     0.00   0.0  0
 K5T  CONST_15  C42  N41  C40  C39   180.00   0.0  0
 K5T  CONST_16  C47  N46  C45  C44   180.00   0.0  0
 K5T  CONST_17  H21  N15  C16  C17     0.00   0.0  0
 K5T  CONST_18  H10  N02  C03  C04     0.00   0.0  0
 K5T  CONST_19  H13  N05  C06  O07   180.00   0.0  0
 K5T  CONST_20  H16  N09  C10  C11     0.00   0.0  0
 K5T  CONST_21  H1   N12  C13  C14     0.00   0.0  0
 K5T  CONST_22  H28  N29  C31  O30   180.00   0.0  0
 K5T  CONST_23  H44  N46  C45  O32   180.00   0.0  0
 K5T  CONST_24  H29  N33  C35  O34   180.00   0.0  0
 K5T  CONST_25  H30  N33  C35  O34     0.00   0.0  0
 K5T  CONST_26  H38  N41  C40  O36   180.00   0.0  0
 K5T  Var_01    C06  C08  N09  C10   179.10  30.0  2
 K5T  Var_02    C13  N12  C11  C10   178.32  30.0  3
 K5T  Var_03    N15  C14  C13  N12  -174.99  30.0  3
 K5T  Var_04    O21  C10  C11  N12    -1.03  30.0  2
 K5T  Var_05    C16  N15  C14  C13   177.36  30.0  3
 K5T  Var_06    C48  C49  C23  C01   178.66  30.0  1
 K5T  Var_07    C49  C23  C01  N02   178.99  30.0  2
 K5T  Var_08    N05  C04  C03  N02  -179.96  30.0  3
 K5T  Var_09    C23  C01  N02  C03   179.49  30.0  1
 K5T  Var_10    C06  N05  C04  C03   176.14  30.0  3
 K5T  Var_11    N09  C08  C06  N05  -176.31  30.0  3
 K5T  Var_12    N18  C17  C16  N15  -175.31  30.0  3
 K5T  Var_13    C47  C48  C49  C23  -176.14  30.0  3
 K5T  Var_14    C43  C44  C45  O32   -11.25  30.0  2
 K5T  Var_15    C45  C44  C43  C42  -179.25  30.0  2
 K5T  Var_16    H22  N18  C17  C16   176.41  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
 K5T  chir_01  C28  N29  C27  C24  negativ
 K5T  chir_02  C39  C40  N38  C37  negativ
 K5T  chir_03  C42  N41  C35  C43  negativ
 K5T  chir_04  C47  N46  C31  C48  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
 K5T  plan-1   C10  0.020
 K5T  plan-1   C08  0.020
 K5T  plan-1   N09  0.020
 K5T  plan-1   C11  0.020
 K5T  plan-1   O21  0.020
 K5T  plan-1   H16  0.020
 K5T  plan-2   C28  0.020
 K5T  plan-2   C27  0.020
 K5T  plan-2   O26  0.020
 K5T  plan-2   O25  0.020
 K5T  plan-3   N12  0.020
 K5T  plan-3   C13  0.020
 K5T  plan-3   C11  0.020
 K5T  plan-3   C14  0.020
 K5T  plan-3   O20  0.020
 K5T  plan-3   H1   0.020
 K5T  plan-4   C01  0.020
 K5T  plan-4   N02  0.020
 K5T  plan-4   C03  0.020
 K5T  plan-4   C04  0.020
 K5T  plan-4   O22  0.020
 K5T  plan-4   H10  0.020
 K5T  plan-5   C04  0.020
 K5T  plan-5   N05  0.020
 K5T  plan-5   C06  0.020
 K5T  plan-5   O07  0.020
 K5T  plan-5   C08  0.020
 K5T  plan-5   H13  0.020
 K5T  plan-6   C17  0.020
 K5T  plan-6   C14  0.020
 K5T  plan-6   N15  0.020
 K5T  plan-6   C16  0.020
 K5T  plan-6   O19  0.020
 K5T  plan-6   H21  0.020
 K5T  plan-7   C28  0.020
 K5T  plan-7   N29  0.020
 K5T  plan-7   C31  0.020
 K5T  plan-7   C47  0.020
 K5T  plan-7   H28  0.020
 K5T  plan-7   O30  0.020
 K5T  plan-8   C35  0.020
 K5T  plan-8   C42  0.020
 K5T  plan-8   H29  0.020
 K5T  plan-8   H30  0.020
 K5T  plan-8   O34  0.020
 K5T  plan-8   N33  0.020
 K5T  plan-9   C39  0.020
 K5T  plan-9   C40  0.020
 K5T  plan-9   N41  0.020
 K5T  plan-9   C42  0.020
 K5T  plan-9   H38  0.020
 K5T  plan-9   O36  0.020
 K5T  plan-10  O32  0.020
 K5T  plan-10  C44  0.020
 K5T  plan-10  N46  0.020
 K5T  plan-10  C47  0.020
 K5T  plan-10  H44  0.020
 K5T  plan-10  C45  0.020

