# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:56:04 2022
#   Inital geometry file: a 209 line input string
#   Ligand name: (2~{E},5~{R},10~{Z},12~{E},15~{S},19~{R})-20-[[(2~{R},3~{R})-3-aminocarbonyloxy-2-methyl-butanoyl]amino]-3,5,15-trimethyl-7-methylidene-19-oxidanyl-17-oxidanylidene-icosa-2,10,12-trienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](C\C=C\C=C/CCC(=C)C[C@@H](C)C\C(C)=C\C(O)=O)CC(=O)C[C@@H](O)CNC(=O)[C@H](C)[C@@H](C)OC(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
 KAL  KAL  '(2~{E},5~{R},10~{Z},12~{E},15~{S},19~{R})-20-[[(2~{R},3~{R})-3-aminocarbonyloxy-2-methyl-butanoyl]amino]-3,5,15-trimethyl-7-methylidene-19-oxidanyl-17-oxidanylidene-icosa-2,10,12-trienoic acid'  ligand  86  39  .  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_KAL
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
 KAL  C01  C  C2     0  -0.597    6.5309   0.8952  -2.9406
 KAL  C02  C  C      0   0.192    7.3671   1.0561  -1.9166
 KAL  C03  C  CH2    0  -0.508    6.9227   1.7515  -0.6514
 KAL  C04  C  CH2    0  -0.501    6.0462   0.8618   0.2456
 KAL  C05  C  C1     0  -0.223    5.6934   1.5427   1.5297
 KAL  C06  C  C1     0  -0.247    4.5226   2.1122   1.8417
 KAL  C07  C  C1     0  -0.253    3.3472   2.1852   0.9901
 KAL  C08  C  C1     0  -0.209    2.1931   2.7417   1.3725
 KAL  C09  C  CH2    0  -0.477    0.9709   2.8461   0.5232
 KAL  C10  C  CH1    0  -0.231   -0.2116   2.0171   1.0533
 KAL  C11  C  CH3    0  -0.656    0.1010   0.5258   0.9949
 KAL  C12  C  CH2    0  -0.561   -1.4585   2.3532   0.2435
 KAL  C13  C  C      0   0.424   -2.7660   1.8250   0.7752
 KAL  O14  O  O      0  -0.405   -2.9036   1.4341   1.9114
 KAL  C15  C  CH2    0  -0.606   -3.9001   1.8186  -0.2226
 KAL  C16  C  CH1    0   0.028   -5.2915   1.7844   0.3905
 KAL  O17  O  OH1    0  -0.663   -5.5502   2.9264   1.1749
 KAL  C18  C  CH2    0  -0.310   -6.3366   1.6084  -0.7113
 KAL  N19  N  NH1    0  -0.624   -7.6846   1.5068  -0.2084
 KAL  C20  C  C      0   0.559   -8.2176   0.3526   0.2271
 KAL  O21  O  O      0  -0.491   -7.5899  -0.6965   0.2467
 KAL  C22  C  CH1    0  -0.395   -9.6671   0.4389   0.6810
 KAL  C23  C  CH3    0  -0.658   -9.8604  -0.2806   2.0106
 KAL  C24  C  CH1    0   0.039  -10.6286  -0.0742  -0.3981
 KAL  C25  C  CH3    0  -0.688  -10.4818   0.6307  -1.7346
 KAL  O26  O  O2     0  -0.475  -10.3965  -1.4767  -0.5510
 KAL  C27  C  C      0   0.717  -11.4138  -2.2597  -0.9226
 KAL  N28  N  NH2    0  -0.831  -11.0110  -3.5365  -1.0446
 KAL  O29  O  O      0  -0.522  -12.5422  -1.8644  -1.1382
 KAL  C30  C  CH2    0  -0.492    8.7847   0.5611  -1.9645
 KAL  C31  C  CH1    0  -0.249    9.1210  -0.5305  -0.9380
 KAL  C32  C  CH3    0  -0.647    8.3599  -1.8184  -1.2224
 KAL  C33  C  CH2    0  -0.473   10.6379  -0.7687  -0.9404
 KAL  C34  C  C      0   0.168   11.1106  -1.8120   0.0374
 KAL  C35  C  CH3    0  -0.747   10.8293  -1.4916   1.4747
 KAL  C36  C  C1     0  -0.472   11.7214  -2.9152  -0.4160
 KAL  C37  C  C      0   0.383   12.2836  -4.1011   0.3306
 KAL  O38  O  OC    -1  -0.625   12.6680  -5.0382  -0.4046
 KAL  O39  O  O      0  -0.598   12.3383  -4.0884   1.5789
 KAL  H1   H  H      0   0.229    6.8316   0.3796  -3.8449
 KAL  H2   H  H      0   0.226    5.5147   1.2724  -2.9116
 KAL  H3   H  HCH2   0   0.238    7.7955   2.0897  -0.0853
 KAL  H4   H  HCH2   0   0.247    6.3518   2.6489  -0.9025
 KAL  H5   H  HCH2   0   0.240    5.1554   0.5670  -0.3118
 KAL  H6   H  HCH2   0   0.248    6.5815  -0.0636   0.4736
 KAL  H7   H  H      0   0.239    6.4883   1.5925   2.2675
 KAL  H8   H  H      0   0.237    4.4280   2.5765   2.8196
 KAL  H9   H  H      0   0.236    3.4158   1.7737  -0.0129
 KAL  H10  H  H      0   0.238    2.1144   3.1498   2.3787
 KAL  H11  H  HCH2   0   0.240    0.6635   3.8968   0.4742
 KAL  H12  H  HCH2   0   0.230    1.1987   2.5370  -0.5023
 KAL  H13  H  HCH1   0   0.230   -0.3849   2.3022   2.0962
 KAL  H14  H  HCH3   0   0.233    0.9962   0.2846   1.5685
 KAL  H15  H  HCH3   0   0.234   -0.7148  -0.0774   1.3923
 KAL  H16  H  HCH3   0   0.213    0.2771   0.2111  -0.0371
 KAL  H17  H  HCH2   0   0.281   -1.5907   3.4418   0.1795
 KAL  H18  H  HCH2   0   0.259   -1.3413   2.0264  -0.7963
 KAL  H19  H  HCH2   0   0.266   -3.7934   2.6741  -0.8996
 KAL  H20  H  HCH2   0   0.286   -3.7453   0.9369  -0.8572
 KAL  H21  H  HCH1   0   0.241   -5.3629   0.9333   1.0717
 KAL  H22  H  HOH1   0   0.442   -5.4963   3.7048   0.6092
 KAL  H23  H  HCH2   0   0.255   -6.2985   2.4581  -1.3968
 KAL  H24  H  HCH2   0   0.247   -6.1035   0.7183  -1.2972
 KAL  H25  H  HNH1   0   0.401   -8.2351   2.3470  -0.1532
 KAL  H26  H  HCH1   0   0.269   -9.9341   1.4910   0.8212
 KAL  H27  H  HCH3   0   0.237   -9.5839  -1.3307   1.9454
 KAL  H28  H  HCH3   0   0.239   -9.2541   0.1791   2.7915
 KAL  H29  H  HCH3   0   0.234  -10.9025  -0.2198   2.3268
 KAL  H30  H  HCH1   0   0.251  -11.6418   0.0873  -0.0200
 KAL  H31  H  HCH3   0   0.236   -9.5170   0.4265  -2.1995
 KAL  H32  H  HCH3   0   0.248  -11.2641   0.3169  -2.4247
 KAL  H33  H  HCH3   0   0.238  -10.5724   1.7091  -1.6009
 KAL  H34  H  HNH2   0   0.404  -10.1016  -3.8313  -0.7329
 KAL  H35  H  HNH2   0   0.406  -11.6975  -4.2498  -1.2177
 KAL  H36  H  HCH2   0   0.227    9.0142   0.1874  -2.9677
 KAL  H37  H  HCH2   0   0.235    9.4522   1.4139  -1.7901
 KAL  H38  H  HCH1   0   0.224    8.8353  -0.1654   0.0557
 KAL  H39  H  HCH3   0   0.229    8.5229  -2.5615  -0.4407
 KAL  H40  H  HCH3   0   0.229    7.2857  -1.6446  -1.2948
 KAL  H41  H  HCH3   0   0.214    8.6853  -2.2574  -2.1693
 KAL  H42  H  HCH2   0   0.226   10.9456  -1.0424  -1.9547
 KAL  H43  H  HCH2   0   0.231   11.1315   0.1826  -0.7064
 KAL  H44  H  HCH3   0   0.224   11.1604  -0.4763   1.7079
 KAL  H45  H  HCH3   0   0.229    9.7528  -1.5125   1.6674
 KAL  H46  H  HCH3   0   0.263   11.3097  -2.1908   2.1492
 KAL  H47  H  H      0   0.197   11.8234  -2.9951  -1.4958

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
 KAL  C25  C24  single  1.518  0.020  1.518
 KAL  C23  C22  single  1.524  0.020  1.524
 KAL  C24  C22  single  1.534  0.020  1.534
 KAL  C24  O26  single  1.430  0.020  1.430
 KAL  C22  C20  single  1.521  0.020  1.521
 KAL  O29  C27  double  1.215  0.020  1.215
 KAL  O26  C27  single  1.336  0.020  1.336
 KAL  C27  N28  single  1.344  0.020  1.344
 KAL  C20  O21  double  1.223  0.020  1.223
 KAL  C20  N19  single  1.344  0.020  1.344
 KAL  N19  C18  single  1.442  0.020  1.442
 KAL  O39  C37  deloc   1.250  0.020  1.250
 KAL  C18  C16  single  1.529  0.020  1.529
 KAL  C35  C34  single  1.499  0.020  1.499
 KAL  C15  C16  single  1.521  0.020  1.521
 KAL  C15  C13  single  1.511  0.020  1.511
 KAL  C37  C36  single  1.510  0.020  1.510
 KAL  C37  O38  deloc   1.252  0.020  1.252
 KAL  C16  O17  single  1.409  0.020  1.409
 KAL  C34  C36  double  1.340  0.020  1.340
 KAL  C34  C33  single  1.506  0.020  1.506
 KAL  C11  C10  single  1.525  0.020  1.525
 KAL  C13  C12  single  1.507  0.020  1.507
 KAL  C13  O14  double  1.209  0.020  1.209
 KAL  C33  C31  single  1.535  0.020  1.535
 KAL  C12  C10  single  1.524  0.020  1.524
 KAL  C10  C09  single  1.538  0.020  1.538
 KAL  C09  C08  single  1.492  0.020  1.492
 KAL  C31  C32  single  1.523  0.020  1.523
 KAL  C31  C30  single  1.536  0.020  1.536
 KAL  C08  C07  double  1.337  0.020  1.337
 KAL  C07  C06  single  1.453  0.020  1.453
 KAL  C30  C02  single  1.502  0.020  1.502
 KAL  C04  C03  single  1.538  0.020  1.538
 KAL  C04  C05  single  1.496  0.020  1.496
 KAL  C03  C02  single  1.511  0.020  1.511
 KAL  C02  C01  double  1.332  0.020  1.332
 KAL  C06  C05  double  1.339  0.020  1.339
 KAL  C01  H1   single  0.930  0.020  1.080
 KAL  C01  H2   single  0.930  0.020  1.080
 KAL  C03  H3   single  0.970  0.020  1.090
 KAL  C03  H4   single  0.970  0.020  1.090
 KAL  C04  H5   single  0.970  0.020  1.090
 KAL  C04  H6   single  0.970  0.020  1.090
 KAL  C05  H7   single  0.930  0.020  1.080
 KAL  C06  H8   single  0.930  0.020  1.080
 KAL  C07  H9   single  0.930  0.020  1.080
 KAL  C08  H10  single  0.930  0.020  1.080
 KAL  C09  H11  single  0.970  0.020  1.090
 KAL  C09  H12  single  0.970  0.020  1.090
 KAL  C10  H13  single  0.970  0.020  1.090
 KAL  C11  H14  single  0.970  0.020  1.090
 KAL  C11  H15  single  0.970  0.020  1.090
 KAL  C11  H16  single  0.970  0.020  1.090
 KAL  C12  H17  single  0.970  0.020  1.090
 KAL  C12  H18  single  0.970  0.020  1.090
 KAL  C15  H19  single  0.970  0.020  1.090
 KAL  C15  H20  single  0.970  0.020  1.090
 KAL  C16  H21  single  0.970  0.020  1.090
 KAL  O17  H22  single  0.850  0.020  0.980
 KAL  C18  H23  single  0.970  0.020  1.090
 KAL  C18  H24  single  0.970  0.020  1.090
 KAL  N19  H25  single  0.860  0.020  1.020
 KAL  C22  H26  single  0.970  0.020  1.090
 KAL  C23  H27  single  0.970  0.020  1.090
 KAL  C23  H28  single  0.970  0.020  1.090
 KAL  C23  H29  single  0.970  0.020  1.090
 KAL  C24  H30  single  0.970  0.020  1.090
 KAL  C25  H31  single  0.970  0.020  1.090
 KAL  C25  H32  single  0.970  0.020  1.090
 KAL  C25  H33  single  0.970  0.020  1.090
 KAL  N28  H34  single  0.860  0.020  1.020
 KAL  N28  H35  single  0.860  0.020  1.020
 KAL  C30  H36  single  0.970  0.020  1.090
 KAL  C30  H37  single  0.970  0.020  1.090
 KAL  C31  H38  single  0.970  0.020  1.090
 KAL  C32  H39  single  0.970  0.020  1.090
 KAL  C32  H40  single  0.970  0.020  1.090
 KAL  C32  H41  single  0.970  0.020  1.090
 KAL  C33  H42  single  0.970  0.020  1.090
 KAL  C33  H43  single  0.970  0.020  1.090
 KAL  C35  H44  single  0.970  0.020  1.090
 KAL  C35  H45  single  0.970  0.020  1.090
 KAL  C35  H46  single  0.970  0.020  1.090
 KAL  C36  H47  single  0.930  0.020  1.080

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
 KAL  H2   C01  H1   116.61  3.000
 KAL  H2   C01  C02  121.72  3.000
 KAL  H1   C01  C02  121.67  3.000
 KAL  C30  C02  C03  117.13  3.000
 KAL  C03  C02  C01  120.99  3.000
 KAL  C30  C02  C01  121.88  3.000
 KAL  H4   C03  H3   106.37  3.000
 KAL  H4   C03  C04  108.14  3.000
 KAL  H3   C03  C04  109.38  3.000
 KAL  H4   C03  C02  109.83  3.000
 KAL  H3   C03  C02  109.94  3.000
 KAL  C04  C03  C02  112.95  3.000
 KAL  H6   C04  H5   106.11  3.000
 KAL  H6   C04  C05  108.77  3.000
 KAL  H5   C04  C05  111.65  3.000
 KAL  H6   C04  C03  109.41  3.000
 KAL  H5   C04  C03  108.88  3.000
 KAL  C05  C04  C03  111.83  3.000
 KAL  H7   C05  C06  117.54  3.000
 KAL  H7   C05  C04  115.57  3.000
 KAL  C06  C05  C04  126.87  3.000
 KAL  H8   C06  C07  115.82  3.000
 KAL  H8   C06  C05  117.88  3.000
 KAL  C07  C06  C05  126.30  3.000
 KAL  H9   C07  C08  118.44  3.000
 KAL  H9   C07  C06  118.10  3.000
 KAL  C08  C07  C06  123.46  3.000
 KAL  H10  C08  C09  116.15  3.000
 KAL  H10  C08  C07  118.87  3.000
 KAL  C09  C08  C07  124.98  3.000
 KAL  H12  C09  H11  106.69  3.000
 KAL  H12  C09  C10  109.30  3.000
 KAL  H11  C09  C10  108.45  3.000
 KAL  H12  C09  C08  110.06  3.000
 KAL  H11  C09  C08  108.81  3.000
 KAL  C10  C09  C08  113.31  3.000
 KAL  H13  C10  C12  108.61  3.000
 KAL  H13  C10  C11  108.88  3.000
 KAL  C12  C10  C11  111.28  3.000
 KAL  H13  C10  C09  108.03  3.000
 KAL  C12  C10  C09  109.08  3.000
 KAL  C11  C10  C09  110.87  3.000
 KAL  H16  C11  H15  107.79  3.000
 KAL  H16  C11  H14  107.50  3.000
 KAL  H15  C11  H14  107.48  3.000
 KAL  H16  C11  C10  110.53  3.000
 KAL  H15  C11  C10  111.96  3.000
 KAL  H14  C11  C10  111.38  3.000
 KAL  H18  C12  H17  104.66  3.000
 KAL  H18  C12  C13  108.84  3.000
 KAL  H17  C12  C13  105.27  3.000
 KAL  H18  C12  C10  110.53  3.000
 KAL  H17  C12  C10  110.36  3.000
 KAL  C13  C12  C10  116.42  3.000
 KAL  C15  C13  O14  122.26  3.000
 KAL  O14  C13  C12  122.92  3.000
 KAL  C15  C13  C12  114.82  3.000
 KAL  H20  C15  H19  104.85  3.000
 KAL  H20  C15  C16  110.13  3.000
 KAL  H19  C15  C16  110.83  3.000
 KAL  H20  C15  C13  106.23  3.000
 KAL  H19  C15  C13  109.37  3.000
 KAL  C16  C15  C13  114.88  3.000
 KAL  H21  C16  C18  108.36  3.000
 KAL  H21  C16  O17  105.79  3.000
 KAL  C18  C16  O17  111.64  3.000
 KAL  H21  C16  C15  109.19  3.000
 KAL  O17  C16  C15  111.96  3.000
 KAL  C18  C16  C15  109.73  3.000
 KAL  H22  O17  C16  108.51  3.000
 KAL  H24  C18  H23  106.87  3.000
 KAL  H24  C18  N19  109.24  3.000
 KAL  H23  C18  N19  107.83  3.000
 KAL  H24  C18  C16  109.57  3.000
 KAL  H23  C18  C16  109.81  3.000
 KAL  N19  C18  C16  113.31  3.000
 KAL  H25  N19  C20  118.85  3.000
 KAL  H25  N19  C18  118.15  3.000
 KAL  C20  N19  C18  122.97  3.000
 KAL  C22  C20  O21  122.21  3.000
 KAL  O21  C20  N19  122.58  3.000
 KAL  C22  C20  N19  115.20  3.000
 KAL  H26  C22  C24  105.00  3.000
 KAL  H26  C22  C23  108.13  3.000
 KAL  C24  C22  C23  112.11  3.000
 KAL  H26  C22  C20  108.98  3.000
 KAL  C24  C22  C20  111.62  3.000
 KAL  C23  C22  C20  110.75  3.000
 KAL  H29  C23  H28  107.46  3.000
 KAL  H29  C23  H27  108.30  3.000
 KAL  H28  C23  H27  107.98  3.000
 KAL  H29  C23  C22  110.35  3.000
 KAL  H28  C23  C22  110.81  3.000
 KAL  H27  C23  C22  111.79  3.000
 KAL  H30  C24  O26  109.40  3.000
 KAL  H30  C24  C25  108.99  3.000
 KAL  O26  C24  C25  110.22  3.000
 KAL  H30  C24  C22  106.75  3.000
 KAL  O26  C24  C22  107.56  3.000
 KAL  C25  C24  C22  113.80  3.000
 KAL  H33  C25  H32  107.64  3.000
 KAL  H33  C25  H31  108.12  3.000
 KAL  H32  C25  H31  108.15  3.000
 KAL  H33  C25  C24  110.07  3.000
 KAL  H32  C25  C24  110.76  3.000
 KAL  H31  C25  C24  111.96  3.000
 KAL  C27  O26  C24  118.75  3.000
 KAL  O29  C27  N28  124.83  3.000
 KAL  N28  C27  O26  110.71  3.000
 KAL  O29  C27  O26  124.45  3.000
 KAL  H35  N28  H34  117.59  3.000
 KAL  H35  N28  C27  119.02  3.000
 KAL  H34  N28  C27  121.42  3.000
 KAL  H37  C30  H36  106.47  3.000
 KAL  H37  C30  C31  108.25  3.000
 KAL  H36  C30  C31  108.90  3.000
 KAL  H37  C30  C02  108.23  3.000
 KAL  H36  C30  C02  109.84  3.000
 KAL  C31  C30  C02  114.81  3.000
 KAL  H38  C31  C33  108.09  3.000
 KAL  H38  C31  C32  108.69  3.000
 KAL  C33  C31  C32  111.24  3.000
 KAL  H38  C31  C30  108.18  3.000
 KAL  C32  C31  C30  111.52  3.000
 KAL  C33  C31  C30  109.00  3.000
 KAL  H41  C32  H40  107.44  3.000
 KAL  H41  C32  H39  107.61  3.000
 KAL  H40  C32  H39  107.66  3.000
 KAL  H41  C32  C31  110.65  3.000
 KAL  H40  C32  C31  111.71  3.000
 KAL  H39  C32  C31  111.57  3.000
 KAL  H43  C33  H42  106.74  3.000
 KAL  H43  C33  C34  108.72  3.000
 KAL  H42  C33  C34  109.89  3.000
 KAL  H43  C33  C31  108.03  3.000
 KAL  H42  C33  C31  108.54  3.000
 KAL  C34  C33  C31  114.62  3.000
 KAL  C36  C34  C35  125.86  3.000
 KAL  C36  C34  C33  119.58  3.000
 KAL  C35  C34  C33  114.55  3.000
 KAL  H46  C35  H45  108.32  3.000
 KAL  H46  C35  H44  109.39  3.000
 KAL  H45  C35  H44  106.16  3.000
 KAL  H46  C35  C34  112.06  3.000
 KAL  H45  C35  C34  110.46  3.000
 KAL  H44  C35  C34  110.26  3.000
 KAL  H47  C36  C37  113.47  3.000
 KAL  H47  C36  C34  116.05  3.000
 KAL  C37  C36  C34  130.47  3.000
 KAL  O39  C37  O38  125.51  3.000
 KAL  O38  C37  C36  114.33  3.000
 KAL  O39  C37  C36  120.15  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
 KAL  CONST_01  C22  C20  N19  C18   180.00   0.0  0
 KAL  CONST_02  O21  C20  N19  C18     0.00   0.0  0
 KAL  CONST_03  H25  N19  C20  O21   180.00   0.0  0
 KAL  Var_01    C07  C06  C05  C04     0.01   0.0  2
 KAL  Var_02    C09  C08  C07  C06   179.41   0.0  2
 KAL  Var_03    C37  C36  C34  C33  -179.90   0.0  2
 KAL  Var_04    C31  C30  C02  C01  -116.51  30.0  2
 KAL  Var_05    C04  C03  C02  C01    76.82  30.0  2
 KAL  Var_06    C05  C04  C03  C02   176.34  30.0  1
 KAL  Var_07    C06  C05  C04  C03   102.85  30.0  3
 KAL  Var_08    C08  C07  C06  C05   178.35  30.0  2
 KAL  Var_09    C10  C09  C08  C07   114.40  30.0  2
 KAL  Var_10    C15  C13  C12  C10  -163.01  30.0  1
 KAL  Var_11    C16  C15  C13  C12  -158.72  30.0  2
 KAL  Var_12    C20  N19  C18  C16   -84.12  30.0  2
 KAL  Var_13    O29  C27  O26  C24    -0.37  30.0  3
 KAL  Var_14    C35  C34  C33  C31   -61.61  30.0  2
 KAL  Var_15    O39  C37  C36  C34    -7.37  30.0  2
 KAL  Var_16    H1   C01  C02  C03  -178.67   0.0  2
 KAL  Var_17    H34  N28  C27  O26     9.54  30.0  2
 KAL  Var_18    H44  C35  C34  C33   -49.55  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
 KAL  chir_01  C10  C11  C12  C09  positiv
 KAL  chir_02  C16  O17  C18  C15  negativ
 KAL  chir_03  C22  C23  C24  C20  positiv
 KAL  chir_04  C24  O26  C22  C25  negativ
 KAL  chir_05  C31  C33  C32  C30  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
 KAL  plan-1  C18  0.020
 KAL  plan-1  N19  0.020
 KAL  plan-1  C20  0.020
 KAL  plan-1  O21  0.020
 KAL  plan-1  C22  0.020
 KAL  plan-1  H25  0.020
 KAL  plan-2  C06  0.020
 KAL  plan-2  C07  0.020
 KAL  plan-2  C08  0.020
 KAL  plan-2  C09  0.020
 KAL  plan-2  H9   0.020
 KAL  plan-2  H10  0.020
 KAL  plan-3  C01  0.020
 KAL  plan-3  C02  0.020
 KAL  plan-3  C03  0.020
 KAL  plan-3  C30  0.020
 KAL  plan-3  H1   0.020
 KAL  plan-3  H2   0.020
 KAL  plan-4  C04  0.020
 KAL  plan-4  C05  0.020
 KAL  plan-4  C06  0.020
 KAL  plan-4  C07  0.020
 KAL  plan-4  H7   0.020
 KAL  plan-4  H8   0.020
 KAL  plan-5  C12  0.020
 KAL  plan-5  C13  0.020
 KAL  plan-5  O14  0.020
 KAL  plan-5  C15  0.020
 KAL  plan-6  C36  0.020
 KAL  plan-6  C37  0.020
 KAL  plan-6  O38  0.020
 KAL  plan-6  O39  0.020
 KAL  plan-7  O26  0.020
 KAL  plan-7  C27  0.020
 KAL  plan-7  N28  0.020
 KAL  plan-7  O29  0.020
 KAL  plan-8  C33  0.020
 KAL  plan-8  C34  0.020
 KAL  plan-8  C35  0.020
 KAL  plan-8  C36  0.020
 KAL  plan-8  C37  0.020
 KAL  plan-8  H47  0.020

