# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 06:02:42 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](C=O)[C@@H](O)C(=O)N[C@H]1C[C@H]1C[C@@H](CCc2ccccc2)NC(=O)[C@H](C)NC(=O)OCc3ccccc3
#
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
 1KR  1KR  'benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate'  ligand  84  41  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1KR
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
 1KR  C16  C  C     0   0.767   -5.1964  -0.7493  -1.1118
 1KR  O17  O  O     0  -0.524   -5.3917  -0.6645  -2.3084
 1KR  O24  O  O2    0  -0.481   -6.0442  -1.3318  -0.2563
 1KR  C41  C  CH2   0  -0.239   -7.2447  -1.8845  -0.8079
 1KR  C18  C  CR6   0   0.075   -7.9959  -2.5109   0.3277
 1KR  C19  C  CR16  0  -0.293   -8.9756  -1.7950   1.0090
 1KR  C20  C  CR16  0  -0.242   -9.6548  -2.3671   2.0766
 1KR  C21  C  CR16  0  -0.261   -9.3558  -3.6631   2.4751
 1KR  C22  C  CR16  0  -0.243   -8.3777  -4.3844   1.8014
 1KR  C23  C  CR16  0  -0.287   -7.7021  -3.8097   0.7343
 1KR  N15  N  NH1   0  -0.665   -4.1099  -0.2892  -0.4710
 1KR  C13  C  CH1   0  -0.201   -3.0742   0.4479  -1.1483
 1KR  C11  C  C     0   0.552   -1.8056   0.3704  -0.3017
 1KR  O12  O  O     0  -0.487   -1.8571   0.1812   0.9049
 1KR  C14  C  CH3   0  -0.656   -3.4506   1.9162  -1.3687
 1KR  C28  C  CH1   0  -0.090    2.2056  -2.8148  -0.7606
 1KR  C27  C  CH2   0  -0.478    1.3783  -2.3974   0.4134
 1KR  C26  C  CH1   0  -0.243    1.1898  -1.7148  -0.9041
 1KR  C25  C  CH2   0  -0.465    1.6133  -0.2788  -1.0679
 1KR  C9   C  CH1   0  -0.090    0.6482   0.7038  -0.4089
 1KR  C8   C  CH2   0  -0.405    1.1550   2.1406  -0.5306
 1KR  C7   C  CH2   0  -0.520    0.3306   3.1489   0.2692
 1KR  C6   C  CR6   0   0.146    0.8189   4.5546   0.0585
 1KR  C1   C  CR16  0  -0.316    0.2098   5.3897  -0.8749
 1KR  C2   C  CR16  0  -0.240    0.6876   6.6739  -1.1028
 1KR  C3   C  CR16  0  -0.274    1.7875   7.1434  -0.3973
 1KR  C4   C  CR16  0  -0.239    2.4042   6.3198   0.5366
 1KR  C5   C  CR16  0  -0.310    1.9222   5.0375   0.7603
 1KR  N10  N  NH1   0  -0.630   -0.6767   0.5802  -0.9892
 1KR  O40  O  O     0  -0.363    4.0550  -0.0419   1.7108
 1KR  C39  C  C1    0   0.180    5.1847  -0.4449   1.5816
 1KR  C34  C  CH1   0  -0.361    5.8566  -0.7094   0.2588
 1KR  C35  C  CH1   0  -0.225    7.2632  -0.0821   0.2593
 1KR  C37  C  CH2   0  -0.419    7.1436   1.4350   0.4548
 1KR  C38  C  CH3   0  -0.669    8.4720   2.1438   0.6812
 1KR  C36  C  CH3   0  -0.679    8.0381  -0.4181  -1.0097
 1KR  C32  C  CH1   0  -0.085    5.8780  -2.2383   0.0009
 1KR  O33  O  OH1   0  -0.661    6.7458  -2.9036   0.8658
 1KR  C30  C  C     0   0.509    4.4674  -2.8124   0.1570
 1KR  O31  O  O     0  -0.480    4.2038  -3.4928   1.1378
 1KR  H37  H  HCH2  0   0.247   -7.8395  -1.0994  -1.2794
 1KR  H38  H  HCH2  0   0.247   -7.0033  -2.6299  -1.5684
 1KR  H39  H  HCR6  0   0.256   -9.2137  -0.7839   0.7002
 1KR  H40  H  HCR6  0   0.258  -10.4176  -1.8007   2.5947
 1KR  H41  H  HCR6  0   0.259   -9.8859  -4.1124   3.3049
 1KR  H42  H  HCR6  0   0.259   -8.1440  -5.3965   2.1050
 1KR  H43  H  HCR6  0   0.255   -6.9444  -4.3798   0.2096
 1KR  H36  H  HNH1  0   0.398   -4.0518  -0.3578   0.5343
 1KR  H32  H  HCH1  0   0.276   -2.8869  -0.0191  -2.1183
 1KR  H33  H  HCH3  0   0.235   -2.6608   2.4537  -1.8939
 1KR  H34  H  HCH3  0   0.254   -4.3546   1.9838  -1.9722
 1KR  H35  H  HCH3  0   0.238   -3.6328   2.4155  -0.4167
 1KR  H16  H  HNH1  0   0.408    3.9382  -2.0033  -1.6153
 1KR  H17  H  HCH1  0   0.273    1.9600  -3.7655  -1.2233
 1KR  H18  H  HCH2  0   0.258    0.6224  -3.0881   0.7631
 1KR  H19  H  HCH2  0   0.256    1.8703  -1.8390   1.1995
 1KR  H20  H  HCH1  0   0.261    0.3061  -1.9984  -1.4652
 1KR  H21  H  HCH2  0   0.247    2.5950  -0.1180  -0.6175
 1KR  H22  H  HCH2  0   0.237    1.7151  -0.0363  -2.1317
 1KR  H23  H  HCH1  0   0.255    0.5536   0.4448   0.6473
 1KR  H24  H  HCH2  0   0.237    2.1936   2.1722  -0.1894
 1KR  H25  H  HCH2  0   0.240   -0.7200   3.0820  -0.0245
 1KR  H26  H  HCR6  0   0.241   -0.6522   5.0330  -1.4275
 1KR  H27  H  HCR6  0   0.253    0.1984   7.3086  -1.8307
 1KR  H28  H  HCR6  0   0.253    2.1592   8.1450  -0.5709
 1KR  H29  H  HCR6  0   0.252    3.2608   6.6782   1.0935
 1KR  H30  H  HCR6  0   0.245    2.4074   4.4020   1.4926
 1KR  H31  H  HNH1  0   0.398   -0.7466   0.7117  -1.9875
 1KR  H1   H  HCH2  0   0.231    1.1695   2.4315  -1.5867
 1KR  H3   H  HCH2  0   0.245    0.3777   2.8911   1.3309
 1KR  H2   H  H     0   0.203    5.8075  -0.6640   2.4692
 1KR  H4   H  HCH1  0   0.262    5.2547  -0.2444  -0.5298
 1KR  H5   H  HCH1  0   0.232    7.8103  -0.4899   1.1169
 1KR  H6   H  HCH2  0   0.221    6.6330   1.8664  -0.4128
 1KR  H7   H  HCH2  0   0.229    6.4980   1.6483   1.3133
 1KR  H8   H  HCH3  0   0.233    8.3127   3.2020   0.8899
 1KR  H9   H  HCH3  0   0.220    9.0047   1.7175   1.5335
 1KR  H10  H  HCH3  0   0.225    9.1296   2.0816  -0.1855
 1KR  H11  H  HCH3  0   0.240    8.2118  -1.4880  -1.1206
 1KR  H12  H  HCH3  0   0.221    7.5079  -0.0675  -1.8984
 1KR  H13  H  HCH3  0   0.244    9.0186   0.0566  -1.0032
 1KR  H14  H  HCH1  0   0.277    6.2088  -2.3945  -1.0320
 1KR  H15  H  HOH1  0   0.448    6.1984  -3.3537   1.5265
 1KR  N29  N  NH1   0  -0.635    3.5912  -2.4771  -0.7949

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
 1KR  C21  C20  aromatic  1.388  0.020  1.388
 1KR  C21  C22  aromatic  1.390  0.020  1.390
 1KR  C20  C19  aromatic  1.389  0.020  1.389
 1KR  C22  C23  aromatic  1.388  0.020  1.388
 1KR  C19  C18  aromatic  1.392  0.020  1.392
 1KR  C23  C18  aromatic  1.392  0.020  1.392
 1KR  C18  C41  single    1.499  0.020  1.499
 1KR  C5   C4   aromatic  1.388  0.020  1.388
 1KR  C5   C6   aromatic  1.394  0.020  1.394
 1KR  C4   C3   aromatic  1.390  0.020  1.390
 1KR  C7   C6   single    1.503  0.020  1.503
 1KR  C7   C8   single    1.529  0.020  1.529
 1KR  C6   C1   aromatic  1.393  0.020  1.393
 1KR  C41  O24  single    1.432  0.020  1.432
 1KR  C3   C2   aromatic  1.388  0.020  1.388
 1KR  O24  C16  single    1.338  0.020  1.338
 1KR  O12  C11  double    1.222  0.020  1.222
 1KR  O40  C39  double    1.206  0.020  1.206
 1KR  C39  C34  single    1.507  0.020  1.507
 1KR  C9   C8   single    1.528  0.020  1.528
 1KR  C9   C25  single    1.527  0.020  1.527
 1KR  C9   N10  single    1.452  0.020  1.452
 1KR  C1   C2   aromatic  1.389  0.020  1.389
 1KR  C25  C26  single    1.506  0.020  1.506
 1KR  C37  C35  single    1.534  0.020  1.534
 1KR  C37  C38  single    1.523  0.020  1.523
 1KR  C27  C26  single    1.496  0.020  1.496
 1KR  C27  C28  single    1.496  0.020  1.496
 1KR  O33  C32  single    1.394  0.020  1.394
 1KR  C16  O17  double    1.215  0.020  1.215
 1KR  C16  N15  single    1.343  0.020  1.343
 1KR  C11  N10  single    1.338  0.020  1.338
 1KR  C11  C13  single    1.527  0.020  1.527
 1KR  C35  C34  single    1.540  0.020  1.540
 1KR  C35  C36  single    1.524  0.020  1.524
 1KR  N29  C28  single    1.427  0.020  1.427
 1KR  N29  C30  single    1.336  0.020  1.336
 1KR  C26  C28  single    1.504  0.020  1.504
 1KR  C34  C32  single    1.551  0.020  1.551
 1KR  N15  C13  single    1.440  0.020  1.440
 1KR  C13  C14  single    1.532  0.020  1.532
 1KR  C32  C30  single    1.531  0.020  1.531
 1KR  C30  O31  double    1.222  0.020  1.222
 1KR  C39  H2   single    0.930  0.020  1.080
 1KR  C34  H4   single    0.970  0.020  1.090
 1KR  C35  H5   single    0.970  0.020  1.090
 1KR  C37  H6   single    0.970  0.020  1.090
 1KR  C37  H7   single    0.970  0.020  1.090
 1KR  C38  H8   single    0.970  0.020  1.090
 1KR  C38  H9   single    0.970  0.020  1.090
 1KR  C38  H10  single    0.970  0.020  1.090
 1KR  C36  H11  single    0.970  0.020  1.090
 1KR  C36  H12  single    0.970  0.020  1.090
 1KR  C36  H13  single    0.970  0.020  1.090
 1KR  C32  H14  single    0.970  0.020  1.090
 1KR  O33  H15  single    0.850  0.020  0.980
 1KR  N29  H16  single    0.860  0.020  1.020
 1KR  C28  H17  single    0.970  0.020  1.090
 1KR  C27  H18  single    0.970  0.020  1.090
 1KR  C27  H19  single    0.970  0.020  1.090
 1KR  C26  H20  single    0.970  0.020  1.090
 1KR  C25  H21  single    0.970  0.020  1.090
 1KR  C25  H22  single    0.970  0.020  1.090
 1KR  C9   H23  single    0.970  0.020  1.090
 1KR  C8   H24  single    0.970  0.020  1.090
 1KR  C7   H25  single    0.970  0.020  1.090
 1KR  C1   H26  single    0.930  0.020  1.080
 1KR  C2   H27  single    0.930  0.020  1.080
 1KR  C3   H28  single    0.930  0.020  1.080
 1KR  C4   H29  single    0.930  0.020  1.080
 1KR  C5   H30  single    0.930  0.020  1.080
 1KR  N10  H31  single    0.860  0.020  1.020
 1KR  C13  H32  single    0.970  0.020  1.090
 1KR  C14  H33  single    0.970  0.020  1.090
 1KR  C14  H34  single    0.970  0.020  1.090
 1KR  C14  H35  single    0.970  0.020  1.090
 1KR  N15  H36  single    0.860  0.020  1.020
 1KR  C41  H37  single    0.970  0.020  1.090
 1KR  C41  H38  single    0.970  0.020  1.090
 1KR  C19  H39  single    0.930  0.020  1.080
 1KR  C20  H40  single    0.930  0.020  1.080
 1KR  C21  H41  single    0.930  0.020  1.080
 1KR  C22  H42  single    0.930  0.020  1.080
 1KR  C23  H43  single    0.930  0.020  1.080
 1KR  C8   H1   single    0.970  0.020  1.090
 1KR  C7   H3   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
 1KR  N15  C16  O24  110.90  3.000
 1KR  N15  C16  O17  125.17  3.000
 1KR  O24  C16  O17  123.92  3.000
 1KR  C41  O24  C16  116.94  3.000
 1KR  H38  C41  H37  108.09  3.000
 1KR  H38  C41  C18  110.69  3.000
 1KR  H37  C41  C18  110.77  3.000
 1KR  H38  C41  O24  110.26  3.000
 1KR  H37  C41  O24  110.20  3.000
 1KR  C18  C41  O24  106.84  3.000
 1KR  C23  C18  C19  119.05  3.000
 1KR  C23  C18  C41  120.35  3.000
 1KR  C19  C18  C41  120.59  3.000
 1KR  H39  C19  C20  119.74  3.000
 1KR  H39  C19  C18  119.68  3.000
 1KR  C20  C19  C18  120.58  3.000
 1KR  H40  C20  C21  120.19  3.000
 1KR  H40  C20  C19  119.82  3.000
 1KR  C21  C20  C19  119.99  3.000
 1KR  H41  C21  C22  120.06  3.000
 1KR  H41  C21  C20  120.14  3.000
 1KR  C22  C21  C20  119.80  3.000
 1KR  H42  C22  C23  119.87  3.000
 1KR  H42  C22  C21  120.10  3.000
 1KR  C23  C22  C21  120.04  3.000
 1KR  H43  C23  C22  119.66  3.000
 1KR  H43  C23  C18  119.80  3.000
 1KR  C22  C23  C18  120.54  3.000
 1KR  H36  N15  C13  117.50  3.000
 1KR  H36  N15  C16  119.91  3.000
 1KR  C13  N15  C16  122.19  3.000
 1KR  H32  C13  C14  108.91  3.000
 1KR  H32  C13  C11  109.15  3.000
 1KR  C14  C13  C11  109.42  3.000
 1KR  H32  C13  N15  108.78  3.000
 1KR  C14  C13  N15  112.43  3.000
 1KR  C11  C13  N15  108.10  3.000
 1KR  N10  C11  O12  124.54  3.000
 1KR  N10  C11  C13  114.07  3.000
 1KR  O12  C11  C13  121.34  3.000
 1KR  H35  C14  H34  108.46  3.000
 1KR  H35  C14  H33  108.42  3.000
 1KR  H34  C14  H33  107.69  3.000
 1KR  H35  C14  C13  110.75  3.000
 1KR  H34  C14  C13  110.07  3.000
 1KR  H33  C14  C13  111.34  3.000
 1KR  H17  C28  C26  116.55  3.000
 1KR  H17  C28  C27  116.99  3.000
 1KR  C26  C28  C27   59.82  3.000
 1KR  H17  C28  N29  114.64  3.000
 1KR  C26  C28  N29  118.72  3.000
 1KR  C27  C28  N29  119.35  3.000
 1KR  H19  C27  H18  114.34  3.000
 1KR  H19  C27  C26  117.48  3.000
 1KR  H18  C27  C26  119.21  3.000
 1KR  H19  C27  C28  117.55  3.000
 1KR  H18  C27  C28  117.52  3.000
 1KR  C26  C27  C28   60.38  3.000
 1KR  H20  C26  C25  114.97  3.000
 1KR  H20  C26  C27  116.04  3.000
 1KR  C25  C26  C27  119.70  3.000
 1KR  H20  C26  C28  114.11  3.000
 1KR  C27  C26  C28   59.81  3.000
 1KR  C25  C26  C28  121.18  3.000
 1KR  H22  C25  H21  106.51  3.000
 1KR  H22  C25  C9   109.59  3.000
 1KR  H21  C25  C9   107.18  3.000
 1KR  H22  C25  C26  110.04  3.000
 1KR  H21  C25  C26  110.38  3.000
 1KR  C9   C25  C26  112.89  3.000
 1KR  H23  C9   N10  106.71  3.000
 1KR  H23  C9   C8   109.20  3.000
 1KR  N10  C9   C8   110.54  3.000
 1KR  H23  C9   C25  108.65  3.000
 1KR  N10  C9   C25  110.46  3.000
 1KR  C8   C9   C25  111.16  3.000
 1KR  H1   C8   H24  106.30  3.000
 1KR  H1   C8   C7   109.66  3.000
 1KR  H24  C8   C7   109.26  3.000
 1KR  H1   C8   C9   109.32  3.000
 1KR  H24  C8   C9   108.49  3.000
 1KR  C7   C8   C9   113.55  3.000
 1KR  H3   C7   H25  106.73  3.000
 1KR  H3   C7   C6   110.04  3.000
 1KR  H25  C7   C6   109.39  3.000
 1KR  H3   C7   C8   109.22  3.000
 1KR  H25  C7   C8   109.72  3.000
 1KR  C6   C7   C8   111.62  3.000
 1KR  C5   C6   C1   118.42  3.000
 1KR  C1   C6   C7   120.85  3.000
 1KR  C5   C6   C7   120.70  3.000
 1KR  H26  C1   C2   119.60  3.000
 1KR  H26  C1   C6   119.47  3.000
 1KR  C2   C1   C6   120.93  3.000
 1KR  H27  C2   C3   120.09  3.000
 1KR  H27  C2   C1   119.80  3.000
 1KR  C3   C2   C1   120.11  3.000
 1KR  H28  C3   C4   120.25  3.000
 1KR  H28  C3   C2   120.23  3.000
 1KR  C4   C3   C2   119.52  3.000
 1KR  H29  C4   C5   119.84  3.000
 1KR  H29  C4   C3   120.04  3.000
 1KR  C5   C4   C3   120.12  3.000
 1KR  H30  C5   C4   119.67  3.000
 1KR  H30  C5   C6   119.42  3.000
 1KR  C4   C5   C6   120.91  3.000
 1KR  H31  N10  C9   116.58  3.000
 1KR  H31  N10  C11  118.04  3.000
 1KR  C9   N10  C11  125.30  3.000
 1KR  H2   C39  C34  114.74  3.000
 1KR  H2   C39  O40  120.49  3.000
 1KR  C34  C39  O40  124.76  3.000
 1KR  H4   C34  C32  107.84  3.000
 1KR  H4   C34  C35  109.21  3.000
 1KR  C32  C34  C35  112.90  3.000
 1KR  H4   C34  C39  108.20  3.000
 1KR  C32  C34  C39  108.97  3.000
 1KR  C35  C34  C39  109.60  3.000
 1KR  H5   C35  C36  108.40  3.000
 1KR  H5   C35  C37  107.89  3.000
 1KR  C36  C35  C37  111.32  3.000
 1KR  H5   C35  C34  107.73  3.000
 1KR  C36  C35  C34  111.98  3.000
 1KR  C37  C35  C34  109.37  3.000
 1KR  H7   C37  H6   105.63  3.000
 1KR  H7   C37  C38  107.88  3.000
 1KR  H6   C37  C38  109.95  3.000
 1KR  H7   C37  C35  109.78  3.000
 1KR  H6   C37  C35  108.96  3.000
 1KR  C38  C37  C35  114.28  3.000
 1KR  H10  C38  H9   107.71  3.000
 1KR  H10  C38  H8   107.20  3.000
 1KR  H9   C38  H8   107.51  3.000
 1KR  H10  C38  C37  112.43  3.000
 1KR  H9   C38  C37  111.10  3.000
 1KR  H8   C38  C37  110.66  3.000
 1KR  H13  C36  H12  107.57  3.000
 1KR  H13  C36  H11  106.56  3.000
 1KR  H12  C36  H11  108.04  3.000
 1KR  H13  C36  C35  110.88  3.000
 1KR  H12  C36  C35  111.08  3.000
 1KR  H11  C36  C35  112.47  3.000
 1KR  H14  C32  C30  108.71  3.000
 1KR  H14  C32  O33  109.19  3.000
 1KR  C30  C32  O33  109.35  3.000
 1KR  H14  C32  C34  107.55  3.000
 1KR  C30  C32  C34  109.88  3.000
 1KR  O33  C32  C34  112.08  3.000
 1KR  H15  O33  C32  107.04  3.000
 1KR  O31  C30  C32  119.29  3.000
 1KR  O31  C30  N29  124.73  3.000
 1KR  C32  C30  N29  115.94  3.000
 1KR  H16  N29  C30  118.13  3.000
 1KR  H16  N29  C28  117.70  3.000
 1KR  C30  N29  C28  124.07  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
 1KR  CONST_01  C21  C20  C19  C18     0.00   0.0  0
 1KR  CONST_02  C21  C22  C23  C18     0.00   0.0  0
 1KR  CONST_03  C22  C21  C20  C19     0.00   0.0  0
 1KR  CONST_04  C22  C23  C18  C19     0.00   0.0  0
 1KR  CONST_05  C23  C22  C21  C20     0.00   0.0  0
 1KR  CONST_06  C23  C18  C19  C20     0.00   0.0  0
 1KR  CONST_07  C3   C4   C5   C6      0.00   0.0  0
 1KR  CONST_08  C3   C2   C1   C6      0.00   0.0  0
 1KR  CONST_09  C4   C5   C6   C1      0.00   0.0  0
 1KR  CONST_10  C4   C3   C2   C1      0.00   0.0  0
 1KR  CONST_11  C5   C4   C3   C2      0.00   0.0  0
 1KR  CONST_12  C5   C6   C1   C2      0.00   0.0  0
 1KR  CONST_13  C20  C19  C18  C41   180.00   0.0  0
 1KR  CONST_14  C22  C23  C18  C41   180.00   0.0  0
 1KR  CONST_15  C4   C5   C6   C7    180.00   0.0  0
 1KR  CONST_16  C2   C1   C6   C7    180.00   0.0  0
 1KR  CONST_17  H40  C20  C19  C18   180.00   0.0  0
 1KR  CONST_18  H42  C22  C23  C18   180.00   0.0  0
 1KR  CONST_19  H41  C21  C20  C19   180.00   0.0  0
 1KR  CONST_20  H43  C23  C18  C19   180.00   0.0  0
 1KR  CONST_21  H39  C19  C20  C21   180.00   0.0  0
 1KR  CONST_22  H29  C4   C5   C6    180.00   0.0  0
 1KR  CONST_23  H27  C2   C1   C6    180.00   0.0  0
 1KR  CONST_24  H30  C5   C6   C1    180.00   0.0  0
 1KR  CONST_25  H28  C3   C2   C1    180.00   0.0  0
 1KR  CONST_26  H26  C1   C2   C3    180.00   0.0  0
 1KR  CONST_27  C32  C30  N29  C28   180.00   0.0  0
 1KR  CONST_28  O31  C30  N29  C28     0.00   0.0  0
 1KR  CONST_29  C9   N10  C11  C13   180.00   0.0  0
 1KR  CONST_30  C9   N10  C11  O12     0.00   0.0  0
 1KR  CONST_31  H31  N10  C11  C13     0.00   0.0  0
 1KR  CONST_32  H16  N29  C30  C32     0.00   0.0  0
 1KR  Var_01    C26  C27  C28  N29   108.10  30.0  1
 1KR  Var_02    C25  C26  C27  C28  -110.96  30.0  1
 1KR  Var_03    C19  C18  C41  O24    93.87  30.0  2
 1KR  Var_04    C9   C25  C26  C28  -146.20  30.0  1
 1KR  Var_05    C30  N29  C28  C27    56.27  30.0  2
 1KR  Var_06    C5   C6   C7   C8    -81.15  30.0  2
 1KR  Var_07    C18  C41  O24  C16   178.18  30.0  1
 1KR  Var_08    C6   C7   C8   C9   -176.84  30.0  1
 1KR  Var_09    C13  N15  C16  O17     4.10  30.0  2
 1KR  Var_10    N15  C16  O24  C41  -179.27  30.0  3
 1KR  Var_11    H8   C38  C37  C35  -175.58  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
 1KR  chir_01  C13  C11  N15  C14  negativ
 1KR  chir_04  C9   N10  C8   C25  positiv
 1KR  chir_05  C34  C39  C35  C32  negativ
 1KR  chir_06  C35  C37  C34  C36  negativ
 1KR  chir_07  C32  O33  C34  C30  positiv
 1KR  chir_08  C28  C27  N29  C26  both
 1KR  chir_09  C26  C25  C27  C28  both

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
 1KR  plan-1  C41  0.020
 1KR  plan-1  C18  0.020
 1KR  plan-1  C19  0.020
 1KR  plan-1  C20  0.020
 1KR  plan-1  C21  0.020
 1KR  plan-1  C22  0.020
 1KR  plan-1  C23  0.020
 1KR  plan-1  H39  0.020
 1KR  plan-1  H40  0.020
 1KR  plan-1  H41  0.020
 1KR  plan-1  H42  0.020
 1KR  plan-1  H43  0.020
 1KR  plan-2  C7   0.020
 1KR  plan-2  C6   0.020
 1KR  plan-2  C1   0.020
 1KR  plan-2  C2   0.020
 1KR  plan-2  C3   0.020
 1KR  plan-2  C4   0.020
 1KR  plan-2  C5   0.020
 1KR  plan-2  H26  0.020
 1KR  plan-2  H27  0.020
 1KR  plan-2  H28  0.020
 1KR  plan-2  H29  0.020
 1KR  plan-2  H30  0.020
 1KR  plan-3  C28  0.020
 1KR  plan-3  C32  0.020
 1KR  plan-3  C30  0.020
 1KR  plan-3  O31  0.020
 1KR  plan-3  H16  0.020
 1KR  plan-3  N29  0.020
 1KR  plan-4  C13  0.020
 1KR  plan-4  C11  0.020
 1KR  plan-4  O12  0.020
 1KR  plan-4  C9   0.020
 1KR  plan-4  N10  0.020
 1KR  plan-4  H31  0.020
 1KR  plan-5  O40  0.020
 1KR  plan-5  C39  0.020
 1KR  plan-5  C34  0.020
 1KR  plan-5  H2   0.020
 1KR  plan-6  C16  0.020
 1KR  plan-6  O17  0.020
 1KR  plan-6  O24  0.020
 1KR  plan-6  N15  0.020

