# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 03:12:25 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=C)N[C@H](CSC[C@H](NC1CCCC1)C(=O)NCc2cccnc2)Cc3ccccc3
#
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
 D81  D81  S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide  ligand  78  36  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D81
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
 D81  C13  C  CH1   0  -0.227  -1.8661   0.2702  -0.5985
 D81  C15  C  CR15  0  -0.144  -2.3827  -1.9271   0.3840
 D81  C17  C  CH2   0  -0.455  -4.2143  -3.1369   1.3633
 D81  C20  C  C     0   0.591  -3.2272   0.7604  -1.1014
 D81  C01  C  CH3   0  -0.663   3.1460  -2.8966  -0.9940
 D81  C02  C  CT    0   0.166   3.6697  -2.6644   0.4210
 D81  C04  C  CH3   0  -0.688   2.5224  -2.3590   1.3731
 D81  C06  C  C     0   0.625   4.2938  -0.3045   0.4967
 D81  C09  C  CH1   0  -0.172   3.2602   1.4973  -0.8925
 D81  C16  C  CH2   0  -0.435  -3.9163  -1.9765   0.4139
 D81  C19  C  CH2   0  -0.403  -2.0072  -3.4079   0.3085
 D81  C03  C  CH3   0  -0.628   4.4371  -3.8916   0.8931
 D81  C07  C  C2    0  -0.725   4.4947   0.3931   1.6228
 D81  C10  C  CH2   0  -0.548   1.9535   1.4523  -1.6825
 D81  C12  C  CH2   0  -0.516  -0.7756   0.9289  -1.4422
 D81  C18  C  CH2   0  -0.462  -3.0437  -4.1337   1.1800
 D81  C23  C  CH2   0  -0.240  -5.2049   2.1094  -0.5979
 D81  C24  C  CR6   0  -0.188  -6.2392   1.0705  -0.2533
 D81  C25  C  CR16  0  -0.158  -6.6083   0.8294   1.0647
 D81  C26  C  CR16  0  -0.354  -7.5143  -0.1811   1.3408
 D81  C27  C  CR16  0  -0.068  -8.0224  -0.9185   0.2812
 D81  C29  C  CR16  0  -0.077  -6.8198   0.2761  -1.2354
 D81  C30  C  CH2   0  -0.463   4.2686   2.4015  -1.6235
 D81  C31  C  CR6   0   0.068   5.5428   2.5989  -0.8569
 D81  C32  C  CR16  0  -0.241   6.6231   1.7389  -1.0306
 D81  C33  C  CR16  0  -0.259   7.7782   1.8861  -0.2755
 D81  C34  C  CR16  0  -0.236   7.8713   2.9031   0.6654
 D81  C35  C  CR16  0  -0.223   6.8039   3.7747   0.8394
 D81  C36  C  CR16  0  -0.287   5.6509   3.6221   0.0822
 D81  N08  N  NH1   0  -0.575   3.7507   0.1569  -0.6786
 D81  N14  N  NH1   0  -0.581  -1.7278  -1.1633  -0.6542
 D81  N22  N  NH1   0  -0.605  -3.8631   1.6409  -0.3141
 D81  N28  N  N     0  -0.298  -7.6899  -0.6945  -0.9844
 D81  O05  O  O2    0  -0.446   4.6665  -1.6095   0.4436
 D81  O21  O  O     0  -0.484  -3.6786   0.3695  -2.1683
 D81  S11  S  S2    0   0.033   0.8255   0.2506  -0.9182
 D81  H1   H  HCH1  0   0.258  -1.7189   0.5792   0.4415
 D81  H2   H  HCR5  0   0.221  -2.0363  -1.5273   1.3453
 D81  H3   H  HCH2  0   0.237  -4.2404  -2.7724   2.3924
 D81  H4   H  HCH2  0   0.199  -5.1863  -3.5910   1.1685
 D81  H5   H  HCH3  0   0.201   3.9685  -3.0063  -1.7037
 D81  H6   H  HCH3  0   0.284   2.5615  -3.8179  -1.0211
 D81  H7   H  HCH3  0   0.217   2.4965  -2.0880  -1.3267
 D81  H8   H  HCH3  0   0.258   1.9734  -1.4665   1.0731
 D81  H9   H  HCH3  0   0.253   1.8179  -3.1920   1.3665
 D81  H10  H  HCH3  0   0.160   2.8772  -2.2227   2.3955
 D81  H11  H  HCH1  0   0.215   3.0404   1.9294   0.0855
 D81  H12  H  HCH2  0   0.245  -4.3774  -1.0441   0.7414
 D81  H13  H  HCH2  0   0.251  -4.2935  -2.1875  -0.5921
 D81  H14  H  HCH2  0   0.241  -2.0928  -3.7356  -0.7327
 D81  H15  H  HCH2  0   0.240  -0.9763  -3.5892   0.6164
 D81  H16  H  HCH3  0   0.236   4.8323  -3.7471   1.8999
 D81  H17  H  HCH3  0   0.186   3.7817  -4.7626   0.9127
 D81  H18  H  HCH3  0   0.251   5.2715  -4.1191   0.2268
 D81  H19  H  H     0   0.228   4.8343  -0.1138   2.5132
 D81  H20  H  H     0   0.195   4.3595   1.4621   1.6740
 D81  H22  H  HCH2  0   0.273   1.4945   2.4425  -1.6860
 D81  H23  H  HCH2  0   0.240   2.1446   1.1742  -2.7226
 D81  H24  H  HCH2  0   0.280  -0.9404   0.7353  -2.5044
 D81  H25  H  HCH2  0   0.225  -0.7885   2.0106  -1.2916
 D81  H26  H  HCH2  0   0.228  -2.6196  -4.4134   2.1452
 D81  H27  H  HCH2  0   0.157  -3.3739  -5.0591   0.7074
 D81  H28  H  HCH2  0   0.277  -5.2787   2.3875  -1.6494
 D81  H29  H  HCH2  0   0.286  -5.3666   3.0149  -0.0135
 D81  H30  H  HCR6  0   0.272  -6.1897   1.4238   1.8686
 D81  H31  H  HCR6  0   0.261  -7.8234  -0.3965   2.3544
 D81  H32  H  HCR6  0   0.262  -8.7298  -1.7202   0.4623
 D81  H33  H  HCR6  0   0.231  -6.5612   0.4366  -2.2768
 D81  H34  H  HCH2  0   0.268   4.4809   1.9643  -2.6039
 D81  H35  H  HCH2  0   0.267   3.7910   3.3668  -1.8104
 D81  H36  H  HCR6  0   0.229   6.5580   0.9419  -1.7619
 D81  H37  H  HCR6  0   0.219   8.6087   1.2073  -0.4242
 D81  H38  H  HCR6  0   0.243   8.7727   3.0208   1.2534
 D81  H39  H  HCR6  0   0.228   6.8697   4.5759   1.5645
 D81  H40  H  HCR6  0   0.215   4.8223   4.3067   0.2253
 D81  H41  H  HNH1  0   0.341  -1.9918  -1.5043  -1.5726
 D81  H43  H  HNH1  0   0.390  -3.4682   1.8646   0.5848
 D81  H21  H  HNH1  0   0.397   4.0343  -0.3416  -1.5095

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
 D81  C03  C02  single    1.522  0.020  1.522
 D81  C35  C34  aromatic  1.389  0.020  1.389
 D81  C35  C36  aromatic  1.388  0.020  1.388
 D81  C34  C33  aromatic  1.389  0.020  1.389
 D81  C36  C31  aromatic  1.393  0.020  1.393
 D81  C27  C26  aromatic  1.387  0.020  1.387
 D81  C27  N28  aromatic  1.328  0.020  1.328
 D81  C04  C02  single    1.522  0.020  1.522
 D81  C02  O05  single    1.452  0.020  1.452
 D81  C02  C01  single    1.527  0.020  1.527
 D81  C33  C32  aromatic  1.388  0.020  1.388
 D81  C26  C25  aromatic  1.385  0.020  1.385
 D81  O05  C06  single    1.358  0.020  1.358
 D81  N28  C29  aromatic  1.327  0.020  1.327
 D81  C31  C32  aromatic  1.392  0.020  1.392
 D81  C31  C30  single    1.500  0.020  1.500
 D81  C07  C06  double    1.340  0.020  1.340
 D81  C06  N08  single    1.375  0.020  1.375
 D81  C25  C24  aromatic  1.390  0.020  1.390
 D81  C29  C24  aromatic  1.390  0.020  1.390
 D81  C30  C09  single    1.539  0.020  1.539
 D81  N08  C09  single    1.443  0.020  1.443
 D81  C24  C23  single    1.506  0.020  1.506
 D81  C09  C10  single    1.528  0.020  1.528
 D81  C16  C17  single    1.529  0.020  1.529
 D81  C16  C15  single    1.535  0.020  1.535
 D81  C17  C18  single    1.548  0.020  1.548
 D81  C23  N22  single    1.449  0.020  1.449
 D81  N14  C13  single    1.441  0.020  1.441
 D81  N14  C15  single    1.446  0.020  1.446
 D81  N22  C20  single    1.341  0.020  1.341
 D81  C10  S11  single    1.817  0.020  1.817
 D81  C13  C20  single    1.532  0.020  1.532
 D81  C13  C12  single    1.528  0.020  1.528
 D81  C20  O21  double    1.223  0.020  1.223
 D81  C15  C19  single    1.530  0.020  1.530
 D81  S11  C12  single    1.816  0.020  1.816
 D81  C18  C19  single    1.536  0.020  1.536
 D81  C13  H1   single    0.970  0.020  1.090
 D81  C15  H2   single    0.970  0.020  1.090
 D81  C17  H3   single    0.970  0.020  1.090
 D81  C17  H4   single    0.970  0.020  1.090
 D81  C01  H5   single    0.970  0.020  1.090
 D81  C01  H6   single    0.970  0.020  1.090
 D81  C01  H7   single    0.970  0.020  1.090
 D81  C04  H8   single    0.970  0.020  1.090
 D81  C04  H9   single    0.970  0.020  1.090
 D81  C04  H10  single    0.970  0.020  1.090
 D81  C09  H11  single    0.970  0.020  1.090
 D81  C16  H12  single    0.970  0.020  1.090
 D81  C16  H13  single    0.970  0.020  1.090
 D81  C19  H14  single    0.970  0.020  1.090
 D81  C19  H15  single    0.970  0.020  1.090
 D81  C03  H16  single    0.970  0.020  1.090
 D81  C03  H17  single    0.970  0.020  1.090
 D81  C03  H18  single    0.970  0.020  1.090
 D81  C07  H19  single    0.930  0.020  1.080
 D81  C07  H20  single    0.930  0.020  1.080
 D81  C10  H22  single    0.970  0.020  1.090
 D81  C10  H23  single    0.970  0.020  1.090
 D81  C12  H24  single    0.970  0.020  1.090
 D81  C12  H25  single    0.970  0.020  1.090
 D81  C18  H26  single    0.970  0.020  1.090
 D81  C18  H27  single    0.970  0.020  1.090
 D81  C23  H28  single    0.970  0.020  1.090
 D81  C23  H29  single    0.970  0.020  1.090
 D81  C25  H30  single    0.930  0.020  1.080
 D81  C26  H31  single    0.930  0.020  1.080
 D81  C27  H32  single    0.930  0.020  1.080
 D81  C29  H33  single    0.930  0.020  1.080
 D81  C30  H34  single    0.970  0.020  1.090
 D81  C30  H35  single    0.970  0.020  1.090
 D81  C32  H36  single    0.930  0.020  1.080
 D81  C33  H37  single    0.930  0.020  1.080
 D81  C34  H38  single    0.930  0.020  1.080
 D81  C35  H39  single    0.930  0.020  1.080
 D81  C36  H40  single    0.930  0.020  1.080
 D81  N14  H41  single    0.890  0.020  1.040
 D81  N22  H43  single    0.860  0.020  1.020
 D81  N08  H21  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
 D81  H1   C13  N14  107.73  3.000
 D81  H1   C13  C12  107.87  3.000
 D81  N14  C13  C12  109.81  3.000
 D81  H1   C13  C20  109.94  3.000
 D81  C12  C13  C20  108.36  3.000
 D81  N14  C13  C20  113.01  3.000
 D81  H2   C15  N14  107.07  3.000
 D81  H2   C15  C19  108.58  3.000
 D81  N14  C15  C19  111.40  3.000
 D81  H2   C15  C16  108.07  3.000
 D81  C19  C15  C16  102.42  3.000
 D81  N14  C15  C16  118.92  3.000
 D81  H4   C17  H3   106.62  3.000
 D81  H4   C17  C18  112.63  3.000
 D81  H3   C17  C18  110.15  3.000
 D81  H4   C17  C16  112.27  3.000
 D81  H3   C17  C16  109.66  3.000
 D81  C18  C17  C16  105.53  3.000
 D81  O21  C20  N22  123.16  3.000
 D81  O21  C20  C13  120.82  3.000
 D81  N22  C20  C13  116.01  3.000
 D81  H7   C01  H6   107.44  3.000
 D81  H7   C01  H5   108.97  3.000
 D81  H6   C01  H5   107.61  3.000
 D81  H7   C01  C02  112.01  3.000
 D81  H6   C01  C02  109.58  3.000
 D81  H5   C01  C02  111.06  3.000
 D81  O05  C02  C03  103.58  3.000
 D81  O05  C02  C04  111.23  3.000
 D81  C03  C02  C04  110.36  3.000
 D81  O05  C02  C01  111.13  3.000
 D81  C04  C02  C01  110.59  3.000
 D81  C03  C02  C01  109.74  3.000
 D81  H10  C04  H9   108.12  3.000
 D81  H10  C04  H8   108.63  3.000
 D81  H9   C04  H8   107.36  3.000
 D81  H10  C04  C02  111.48  3.000
 D81  H9   C04  C02  109.26  3.000
 D81  H8   C04  C02  111.83  3.000
 D81  O05  C06  N08  113.43  3.000
 D81  N08  C06  C07  127.09  3.000
 D81  O05  C06  C07  119.47  3.000
 D81  H11  C09  N08  107.65  3.000
 D81  H11  C09  C30  108.96  3.000
 D81  N08  C09  C30  113.17  3.000
 D81  H11  C09  C10  107.62  3.000
 D81  N08  C09  C10  109.87  3.000
 D81  C30  C09  C10  109.40  3.000
 D81  H13  C16  H12  107.15  3.000
 D81  H13  C16  C17  110.93  3.000
 D81  H12  C16  C17  112.35  3.000
 D81  H13  C16  C15  109.42  3.000
 D81  H12  C16  C15  113.63  3.000
 D81  C17  C16  C15  103.38  3.000
 D81  H15  C19  H14  107.01  3.000
 D81  H15  C19  C18  113.51  3.000
 D81  H14  C19  C18  110.20  3.000
 D81  H15  C19  C15  112.27  3.000
 D81  H14  C19  C15  108.51  3.000
 D81  C18  C19  C15  105.29  3.000
 D81  H18  C03  H17  107.70  3.000
 D81  H18  C03  H16  108.30  3.000
 D81  H17  C03  H16  107.87  3.000
 D81  H18  C03  C02  111.35  3.000
 D81  H17  C03  C02  110.27  3.000
 D81  H16  C03  C02  111.22  3.000
 D81  H20  C07  H19  117.75  3.000
 D81  H20  C07  C06  122.49  3.000
 D81  H19  C07  C06  119.73  3.000
 D81  H23  C10  H22  107.52  3.000
 D81  H23  C10  S11  109.91  3.000
 D81  H22  C10  S11  109.90  3.000
 D81  H23  C10  C09  110.48  3.000
 D81  H22  C10  C09  109.55  3.000
 D81  S11  C10  C09  109.46  3.000
 D81  H25  C12  H24  107.93  3.000
 D81  H25  C12  S11  109.90  3.000
 D81  H24  C12  S11  110.33  3.000
 D81  H25  C12  C13  110.02  3.000
 D81  H24  C12  C13  110.67  3.000
 D81  S11  C12  C13  107.99  3.000
 D81  H27  C18  H26  106.47  3.000
 D81  H27  C18  C19  111.07  3.000
 D81  H26  C18  C19  111.15  3.000
 D81  H27  C18  C17  111.64  3.000
 D81  H26  C18  C17  110.75  3.000
 D81  C19  C18  C17  105.85  3.000
 D81  H29  C23  H28  107.17  3.000
 D81  H29  C23  N22  107.52  3.000
 D81  H28  C23  N22  109.51  3.000
 D81  H29  C23  C24  110.40  3.000
 D81  H28  C23  C24  110.50  3.000
 D81  N22  C23  C24  111.59  3.000
 D81  C29  C24  C25  117.38  3.000
 D81  C29  C24  C23  121.29  3.000
 D81  C25  C24  C23  121.27  3.000
 D81  H30  C25  C26  120.33  3.000
 D81  H30  C25  C24  120.37  3.000
 D81  C26  C25  C24  119.30  3.000
 D81  H31  C26  C27  120.36  3.000
 D81  H31  C26  C25  121.28  3.000
 D81  C27  C26  C25  118.36  3.000
 D81  H32  C27  N28  116.57  3.000
 D81  H32  C27  C26  120.28  3.000
 D81  N28  C27  C26  123.15  3.000
 D81  H33  C29  N28  116.48  3.000
 D81  H33  C29  C24  119.60  3.000
 D81  N28  C29  C24  123.92  3.000
 D81  H35  C30  H34  106.53  3.000
 D81  H35  C30  C31  110.02  3.000
 D81  H34  C30  C31  110.22  3.000
 D81  H35  C30  C09  108.28  3.000
 D81  H34  C30  C09  108.54  3.000
 D81  C31  C30  C09  113.02  3.000
 D81  C36  C31  C32  118.54  3.000
 D81  C32  C31  C30  120.95  3.000
 D81  C36  C31  C30  120.48  3.000
 D81  H36  C32  C33  119.69  3.000
 D81  H36  C32  C31  119.48  3.000
 D81  C33  C32  C31  120.84  3.000
 D81  H37  C33  C34  120.04  3.000
 D81  H37  C33  C32  119.81  3.000
 D81  C34  C33  C32  120.15  3.000
 D81  H38  C34  C35  120.23  3.000
 D81  H38  C34  C33  120.23  3.000
 D81  C35  C34  C33  119.53  3.000
 D81  H39  C35  C36  119.82  3.000
 D81  H39  C35  C34  120.10  3.000
 D81  C36  C35  C34  120.07  3.000
 D81  H40  C36  C35  119.57  3.000
 D81  H40  C36  C31  119.56  3.000
 D81  C35  C36  C31  120.87  3.000
 D81  H21  N08  C09  115.60  3.000
 D81  H21  N08  C06  115.27  3.000
 D81  C09  N08  C06  124.95  3.000
 D81  H41  N14  C15  110.77  3.000
 D81  H41  N14  C13  110.14  3.000
 D81  C15  N14  C13  117.02  3.000
 D81  H43  N22  C23  117.78  3.000
 D81  H43  N22  C20  118.94  3.000
 D81  C23  N22  C20  122.42  3.000
 D81  C29  N28  C27  117.89  3.000
 D81  C06  O05  C02  120.69  3.000
 D81  C12  S11  C10  100.31  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
 D81  CONST_01  C27  C26  C25  C24     0.00   0.0  0
 D81  CONST_02  C27  N28  C29  C24     0.00   0.0  0
 D81  CONST_03  N28  C27  C26  C25     0.00   0.0  0
 D81  CONST_04  N28  C29  C24  C25     0.00   0.0  0
 D81  CONST_05  C29  N28  C27  C26     0.00   0.0  0
 D81  CONST_06  C29  C24  C25  C26     0.00   0.0  0
 D81  CONST_07  C34  C35  C36  C31     0.00   0.0  0
 D81  CONST_08  C34  C33  C32  C31     0.00   0.0  0
 D81  CONST_09  C35  C34  C33  C32     0.00   0.0  0
 D81  CONST_10  C35  C36  C31  C32     0.00   0.0  0
 D81  CONST_11  C36  C35  C34  C33     0.00   0.0  0
 D81  CONST_12  C36  C31  C32  C33     0.00   0.0  0
 D81  CONST_13  C26  C25  C24  C23   180.00   0.0  0
 D81  CONST_14  N28  C29  C24  C23   180.00   0.0  0
 D81  CONST_15  C35  C36  C31  C30   180.00   0.0  0
 D81  CONST_16  C33  C32  C31  C30   180.00   0.0  0
 D81  CONST_17  H31  C26  C25  C24   180.00   0.0  0
 D81  CONST_18  H32  C27  C26  C25   180.00   0.0  0
 D81  CONST_19  H33  C29  C24  C25   180.00   0.0  0
 D81  CONST_20  H30  C25  C26  C27   180.00   0.0  0
 D81  CONST_21  H39  C35  C36  C31   180.00   0.0  0
 D81  CONST_22  H37  C33  C32  C31   180.00   0.0  0
 D81  CONST_23  H38  C34  C33  C32   180.00   0.0  0
 D81  CONST_24  H40  C36  C31  C32   180.00   0.0  0
 D81  CONST_25  H36  C32  C33  C34   180.00   0.0  0
 D81  CONST_26  C23  N22  C20  C13   180.00   0.0  0
 D81  CONST_27  O21  C20  N22  C23     0.00   0.0  0
 D81  CONST_28  H43  N22  C20  C13     0.00   0.0  0
 D81  Var_01    C18  C17  C16  C15   -31.52  30.0  1
 D81  Var_02    C17  C18  C19  C15    17.15  30.0  1
 D81  Var_03    C19  C18  C17  C16     8.97  30.0  1
 D81  Var_04    C36  C31  C30  C09   -87.38  30.0  2
 D81  Var_05    N22  C23  C24  C25    76.40  30.0  2
 D81  Var_06    C24  C23  N22  C20    75.97  30.0  1
 D81  Var_07    C07  C06  O05  C02   108.96  30.0  3
 D81  Var_08    C03  C02  O05  C06  -159.09  30.0  3
 D81  Var_09    O05  C06  N08  C09   179.33  30.0  2
 D81  Var_10    H19  C07  C06  N08   173.52   0.0  2
 D81  Var_11    H16  C03  C02  C01   179.38  30.0  3
 D81  Var_12    H8   C04  C02  C01   -60.03  30.0  3
 D81  Var_13    H5   C01  C02  C04   173.69  30.0  3
 D81  Var_14    H24  C12  S11  C10    73.60  30.0  3
 D81  Var_15    H22  C10  S11  C12    33.50  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
 D81  chir_01  C13  N14  C20  C12  positiv
 D81  chir_02  C15  N14  C16  C19  negativ
 D81  chir_03  C09  C30  N08  C10  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
 D81  plan-1  C23  0.020
 D81  plan-1  C24  0.020
 D81  plan-1  C25  0.020
 D81  plan-1  C26  0.020
 D81  plan-1  C27  0.020
 D81  plan-1  C29  0.020
 D81  plan-1  N28  0.020
 D81  plan-1  H30  0.020
 D81  plan-1  H31  0.020
 D81  plan-1  H32  0.020
 D81  plan-1  H33  0.020
 D81  plan-2  C30  0.020
 D81  plan-2  C31  0.020
 D81  plan-2  C32  0.020
 D81  plan-2  C33  0.020
 D81  plan-2  C34  0.020
 D81  plan-2  C35  0.020
 D81  plan-2  C36  0.020
 D81  plan-2  H36  0.020
 D81  plan-2  H37  0.020
 D81  plan-2  H38  0.020
 D81  plan-2  H39  0.020
 D81  plan-2  H40  0.020
 D81  plan-3  C13  0.020
 D81  plan-3  C20  0.020
 D81  plan-3  C23  0.020
 D81  plan-3  N22  0.020
 D81  plan-3  O21  0.020
 D81  plan-3  H43  0.020
 D81  plan-4  C06  0.020
 D81  plan-4  C07  0.020
 D81  plan-4  N08  0.020
 D81  plan-4  O05  0.020
 D81  plan-4  H19  0.020
 D81  plan-4  H20  0.020

