# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 13:02:19 2022
#   Inital geometry file: a 181 line input string
#   Ligand name: N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3
#
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
 C1P  C1P  N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide  ligand  76  37  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C1P
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
 C1P  N1    N  NH1   0  -0.691  -2.2791  -1.7640  -0.2242
 C1P  C15   C  C     0   0.755  -3.2842  -2.2445   0.5599
 C1P  O16   O  O     0  -0.543  -3.1145  -2.4859   1.7506
 C1P  N9    N  NT    0  -0.513  -4.5047  -2.3986  -0.0417
 C1P  C14   C  CH2   0  -0.305  -5.4891  -3.2505   0.6073
 C1P  C13   C  CH2   0  -0.193  -6.8917  -2.8086   0.2419
 C1P  O12   O  O2    0  -0.481  -7.0736  -2.7616  -1.1557
 C1P  C11   C  CH2   0  -0.182  -6.1740  -1.8447  -1.7290
 C1P  C10   C  CH2   0  -0.338  -4.7253  -2.2215  -1.4668
 C1P  C2    C  CH1   0  -0.202  -0.9305  -1.6186   0.2814
 C1P  C3    C  C     0   0.561  -0.3084  -0.4543  -0.4830
 C1P  O4    O  O     0  -0.486  -0.1735  -0.5085  -1.6967
 C1P  N28   N  NH1   0  -0.638   0.0597   0.5939   0.2699
 C1P  C19   C  CH1   0  -0.106   0.6135   1.8314  -0.2448
 C1P  C18   C  CH2   0  -0.420   2.0386   2.0409   0.2725
 C1P  C17   C  CH2   0  -0.626   2.9433   0.8903  -0.1369
 C1P  S33   S  S     0   1.217   4.5863   1.0695   0.5488
 C1P  O34   O  OS    0  -0.668   5.2289   2.2236  -0.0777
 C1P  O35   O  OS    0  -0.668   4.4797   1.0318   2.0066
 C1P  C32   C  CR6   0  -0.165   5.4066  -0.4063   0.0062
 C1P  C36   C  CR16  0  -0.233   6.0419  -0.4128  -1.2284
 C1P  C37   C  CR16  0  -0.240   6.6523  -1.5809  -1.6602
 C1P  C29   C  CR16  0  -0.235   6.6220  -2.7190  -0.8644
 C1P  C30   C  CR16  0  -0.237   5.9843  -2.6968   0.3694
 C1P  C31   C  CR16  0  -0.241   5.3721  -1.5350   0.8146
 C1P  C20   C  CH2   0  -0.416  -0.2799   3.0133   0.1243
 C1P  C21   C  CH2   0  -0.511  -1.6973   2.8957  -0.4368
 C1P  C22   C  CR6   0   0.139  -2.5373   4.0860  -0.0666
 C1P  C23   C  CR16  0  -0.310  -2.4706   5.2634  -0.8096
 C1P  C24   C  CR16  0  -0.239  -3.2121   6.3790  -0.4455
 C1P  C25   C  CR16  0  -0.274  -4.0357   6.3346   0.6726
 C1P  C26   C  CR16  0  -0.240  -4.1099   5.1676   1.4216
 C1P  C27   C  CR16  0  -0.314  -3.3657   4.0541   1.0528
 C1P  C5    C  CH2   0  -0.399  -0.1123  -2.8973   0.0912
 C1P  C6    C  CH1   0  -0.267   1.3580  -2.8127   0.5015
 C1P  C7    C  CH3   0  -0.664   1.5337  -2.4303   1.9682
 C1P  C8    C  CH3   0  -0.644   2.0512  -4.1388   0.2075
 C1P  HN1   H  HNH1  0   0.400  -2.3499  -1.8365  -1.2261
 C1P  H141  H  HCH2  0   0.232  -5.3420  -4.2961   0.3084
 C1P  H142  H  HCH2  0   0.264  -5.3702  -3.1951   1.6864
 C1P  H131  H  HCH2  0   0.244  -7.6145  -3.5186   0.6459
 C1P  H132  H  HCH2  0   0.208  -7.0959  -1.8246   0.6867
 C1P  H111  H  HCH2  0   0.247  -6.3524  -1.8289  -2.8047
 C1P  H112  H  HCH2  0   0.210  -6.3571  -0.8339  -1.3385
 C1P  H101  H  HCH2  0   0.255  -4.1187  -1.4032  -1.8536
 C1P  H102  H  HCH2  0   0.243  -4.4623  -3.1300  -2.0228
 C1P  H2    H  HCH1  0   0.271  -1.0020  -1.3773   1.3417
 C1P  H28   H  HNH1  0   0.404  -0.1449   0.5612   1.2574
 C1P  H19   H  HCH1  0   0.265   0.6434   1.7379  -1.3318
 C1P  H18   H  HCH2  0   0.268   2.4206   2.9791  -0.1333
 C1P  H17   H  HCH2  0   0.291   2.5671  -0.0661   0.2294
 C1P  H36   H  HCR6  0   0.286   6.0671   0.4746  -1.8466
 C1P  H37   H  HCR6  0   0.275   7.1557  -1.5991  -2.6174
 C1P  H29   H  HCR6  0   0.275   7.1011  -3.6269  -1.2059
 C1P  H30   H  HCR6  0   0.276   5.9677  -3.5815   0.9913
 C1P  H31   H  HCR6  0   0.283   4.8892  -1.5130   1.7824
 C1P  H201  H  HCH2  0   0.237  -0.3206   3.1175   1.2138
 C1P  H202  H  HCH2  0   0.248   0.1864   3.9264  -0.2545
 C1P  H211  H  HCH2  0   0.245  -1.6458   2.7973  -1.5245
 C1P  H212  H  HCH2  0   0.242  -2.1693   1.9850  -0.0607
 C1P  H23   H  HCR6  0   0.246  -1.8312   5.3066  -1.6842
 C1P  H24   H  HCR6  0   0.253  -3.1486   7.2835  -1.0370
 C1P  H25   H  HCR6  0   0.253  -4.6177   7.2022   0.9562
 C1P  H26   H  HCR6  0   0.253  -4.7501   5.1223   2.2934
 C1P  H27   H  HCR6  0   0.245  -3.4299   3.1458   1.6414
 C1P  H51   H  HCH2  0   0.237  -0.6011  -3.6892   0.6672
 C1P  H52   H  HCH2  0   0.231  -0.1741  -3.1939  -0.9600
 C1P  H6    H  HCH1  0   0.218   1.8447  -2.0492  -0.1180
 C1P  H71   H  HCH3  0   0.230   2.5867  -2.4564   2.2545
 C1P  H72   H  HCH3  0   0.221   1.1684  -1.4267   2.1897
 C1P  H73   H  HCH3  0   0.228   0.9998  -3.1266   2.6190
 C1P  H81   H  HCH3  0   0.228   1.9660  -4.4070  -0.8469
 C1P  H82   H  HCH3  0   0.227   3.1130  -4.0901   0.4536
 C1P  H83   H  HCH3  0   0.218   1.6095  -4.9483   0.7932
 C1P  H38   H  HCH2  0   0.256   2.0195   2.1412   1.3607
 C1P  H39   H  HCH2  0   0.307   3.0533   0.8230  -1.2209

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
 C1P  N1   C15   single    1.362  0.020  1.362
 C1P  N1   C2    single    1.448  0.020  1.448
 C1P  N1   HN1   single    0.890  0.020  1.040
 C1P  C15  O16   double    1.227  0.020  1.227
 C1P  C15  N9    single    1.369  0.020  1.369
 C1P  N9   C14   single    1.455  0.020  1.455
 C1P  N9   C10   single    1.453  0.020  1.453
 C1P  C14  C13   single    1.515  0.020  1.515
 C1P  C14  H141  single    0.970  0.020  1.090
 C1P  C14  H142  single    0.970  0.020  1.090
 C1P  C13  O12   single    1.410  0.020  1.410
 C1P  C13  H131  single    0.970  0.020  1.090
 C1P  C13  H132  single    0.970  0.020  1.090
 C1P  O12  C11   single    1.407  0.020  1.407
 C1P  C11  C10   single    1.520  0.020  1.520
 C1P  C11  H111  single    0.970  0.020  1.090
 C1P  C11  H112  single    0.970  0.020  1.090
 C1P  C10  H101  single    0.970  0.020  1.090
 C1P  C10  H102  single    0.970  0.020  1.090
 C1P  C2   C3    single    1.525  0.020  1.525
 C1P  C2   C5    single    1.530  0.020  1.530
 C1P  C2   H2    single    0.970  0.020  1.090
 C1P  C3   O4    double    1.222  0.020  1.222
 C1P  C3   N28   single    1.342  0.020  1.342
 C1P  N28  C19   single    1.450  0.020  1.450
 C1P  N28  H28   single    0.860  0.020  1.020
 C1P  C19  C18   single    1.531  0.020  1.531
 C1P  C19  C20   single    1.527  0.020  1.527
 C1P  C19  H19   single    0.970  0.020  1.090
 C1P  C18  C17   single    1.520  0.020  1.520
 C1P  C18  H18   single    0.970  0.020  1.090
 C1P  C17  S33   single    1.789  0.020  1.789
 C1P  C17  H17   single    0.970  0.020  1.090
 C1P  S33  O34   double    1.462  0.020  1.462
 C1P  S33  O35   double    1.462  0.020  1.462
 C1P  S33  C32   single    1.774  0.020  1.774
 C1P  C32  C36   aromatic  1.389  0.020  1.389
 C1P  C32  C31   aromatic  1.389  0.020  1.389
 C1P  C36  C37   aromatic  1.387  0.020  1.387
 C1P  C36  H36   single    0.930  0.020  1.080
 C1P  C37  C29   aromatic  1.389  0.020  1.389
 C1P  C37  H37   single    0.930  0.020  1.080
 C1P  C29  C30   aromatic  1.389  0.020  1.389
 C1P  C29  H29   single    0.930  0.020  1.080
 C1P  C30  C31   aromatic  1.387  0.020  1.387
 C1P  C30  H30   single    0.930  0.020  1.080
 C1P  C31  H31   single    0.930  0.020  1.080
 C1P  C20  C21   single    1.529  0.020  1.529
 C1P  C20  H201  single    0.970  0.020  1.090
 C1P  C20  H202  single    0.970  0.020  1.090
 C1P  C21  C22   single    1.503  0.020  1.503
 C1P  C21  H211  single    0.970  0.020  1.090
 C1P  C21  H212  single    0.970  0.020  1.090
 C1P  C22  C23   aromatic  1.394  0.020  1.394
 C1P  C22  C27   aromatic  1.393  0.020  1.393
 C1P  C23  C24   aromatic  1.388  0.020  1.388
 C1P  C23  H23   single    0.930  0.020  1.080
 C1P  C24  C25   aromatic  1.389  0.020  1.389
 C1P  C24  H24   single    0.930  0.020  1.080
 C1P  C25  C26   aromatic  1.389  0.020  1.389
 C1P  C25  H25   single    0.930  0.020  1.080
 C1P  C26  C27   aromatic  1.389  0.020  1.389
 C1P  C26  H26   single    0.930  0.020  1.080
 C1P  C27  H27   single    0.930  0.020  1.080
 C1P  C5   C6    single    1.529  0.020  1.529
 C1P  C5   H51   single    0.970  0.020  1.090
 C1P  C5   H52   single    0.970  0.020  1.090
 C1P  C6   C7    single    1.526  0.020  1.526
 C1P  C6   C8    single    1.525  0.020  1.525
 C1P  C6   H6    single    0.970  0.020  1.090
 C1P  C7   H71   single    0.970  0.020  1.090
 C1P  C7   H72   single    0.970  0.020  1.090
 C1P  C7   H73   single    0.970  0.020  1.090
 C1P  C8   H81   single    0.970  0.020  1.090
 C1P  C8   H82   single    0.970  0.020  1.090
 C1P  C8   H83   single    0.970  0.020  1.090
 C1P  C18  H38   single    0.970  0.020  1.090
 C1P  C17  H39   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
 C1P  HN1   N1   C2    114.85  3.000
 C1P  HN1   N1   C15   119.70  3.000
 C1P  C2    N1   C15   121.45  3.000
 C1P  N9    C15  O16   121.84  3.000
 C1P  N9    C15  N1    116.38  3.000
 C1P  O16   C15  N1    121.74  3.000
 C1P  C10   N9   C14   113.98  3.000
 C1P  C10   N9   C15   123.54  3.000
 C1P  C14   N9   C15   118.23  3.000
 C1P  H142  C14  H141  107.72  3.000
 C1P  H142  C14  C13   109.02  3.000
 C1P  H141  C14  C13   109.65  3.000
 C1P  H142  C14  N9    109.82  3.000
 C1P  H141  C14  N9    110.23  3.000
 C1P  C13   C14  N9    110.37  3.000
 C1P  H132  C13  H131  108.05  3.000
 C1P  H132  C13  O12   110.32  3.000
 C1P  H131  C13  O12   107.66  3.000
 C1P  H132  C13  C14   109.60  3.000
 C1P  H131  C13  C14   109.53  3.000
 C1P  O12   C13  C14   111.60  3.000
 C1P  C11   O12  C13   110.07  3.000
 C1P  H112  C11  H111  108.05  3.000
 C1P  H112  C11  C10   109.00  3.000
 C1P  H111  C11  C10   109.25  3.000
 C1P  H112  C11  O12   110.38  3.000
 C1P  H111  C11  O12   107.87  3.000
 C1P  C10   C11  O12   112.20  3.000
 C1P  H102  C10  H101  107.97  3.000
 C1P  H102  C10  C11   110.27  3.000
 C1P  H101  C10  C11   106.45  3.000
 C1P  H102  C10  N9    111.08  3.000
 C1P  H101  C10  N9    110.81  3.000
 C1P  C11   C10  N9    110.13  3.000
 C1P  H2    C2   C5    109.95  3.000
 C1P  H2    C2   C3    110.20  3.000
 C1P  C5    C2   C3    110.95  3.000
 C1P  H2    C2   N1    107.51  3.000
 C1P  C5    C2   N1    111.76  3.000
 C1P  C3    C2   N1    106.36  3.000
 C1P  N28   C3   O4    124.15  3.000
 C1P  N28   C3   C2    115.27  3.000
 C1P  O4    C3   C2    120.58  3.000
 C1P  H28   N28  C19   116.90  3.000
 C1P  H28   N28  C3    117.91  3.000
 C1P  C19   N28  C3    124.90  3.000
 C1P  H19   C19  C20   108.85  3.000
 C1P  H19   C19  C18   108.84  3.000
 C1P  C20   C19  C18   110.92  3.000
 C1P  H19   C19  N28   106.91  3.000
 C1P  C20   C19  N28   110.57  3.000
 C1P  C18   C19  N28   110.64  3.000
 C1P  H38   C18  H18   107.30  3.000
 C1P  H38   C18  C17   110.37  3.000
 C1P  H18   C18  C17   110.02  3.000
 C1P  H38   C18  C19   109.44  3.000
 C1P  H18   C18  C19   108.54  3.000
 C1P  C17   C18  C19   111.07  3.000
 C1P  H39   C17  H17   108.30  3.000
 C1P  H39   C17  S33   107.11  3.000
 C1P  H17   C17  S33   106.01  3.000
 C1P  H39   C17  C18   111.97  3.000
 C1P  H17   C17  C18   111.59  3.000
 C1P  S33   C17  C18   111.56  3.000
 C1P  C32   S33  O35   108.50  3.000
 C1P  C32   S33  O34   108.82  3.000
 C1P  O35   S33  O34   118.66  3.000
 C1P  C32   S33  C17   102.95  3.000
 C1P  O35   S33  C17   108.21  3.000
 C1P  O34   S33  C17   108.57  3.000
 C1P  C31   C32  C36   121.68  3.000
 C1P  C31   C32  S33   119.13  3.000
 C1P  C36   C32  S33   119.18  3.000
 C1P  H36   C36  C37   120.18  3.000
 C1P  H36   C36  C32   120.99  3.000
 C1P  C37   C36  C32   118.83  3.000
 C1P  H37   C37  C29   120.22  3.000
 C1P  H37   C37  C36   119.64  3.000
 C1P  C29   C37  C36   120.14  3.000
 C1P  H29   C29  C30   119.81  3.000
 C1P  H29   C29  C37   119.80  3.000
 C1P  C30   C29  C37   120.39  3.000
 C1P  H30   C30  C31   119.60  3.000
 C1P  H30   C30  C29   120.32  3.000
 C1P  C31   C30  C29   120.08  3.000
 C1P  H31   C31  C30   120.09  3.000
 C1P  H31   C31  C32   121.02  3.000
 C1P  C30   C31  C32   118.89  3.000
 C1P  H202  C20  H201  106.33  3.000
 C1P  H202  C20  C21   109.42  3.000
 C1P  H201  C20  C21   109.75  3.000
 C1P  H202  C20  C19   108.26  3.000
 C1P  H201  C20  C19   109.63  3.000
 C1P  C21   C20  C19   113.21  3.000
 C1P  H212  C21  H211  106.73  3.000
 C1P  H212  C21  C22   109.50  3.000
 C1P  H211  C21  C22   110.04  3.000
 C1P  H212  C21  C20   109.77  3.000
 C1P  H211  C21  C20   109.17  3.000
 C1P  C22   C21  C20   111.52  3.000
 C1P  C27   C22  C23   118.43  3.000
 C1P  C27   C22  C21   120.81  3.000
 C1P  C23   C22  C21   120.72  3.000
 C1P  H23   C23  C24   119.64  3.000
 C1P  H23   C23  C22   119.47  3.000
 C1P  C24   C23  C22   120.90  3.000
 C1P  H24   C24  C25   120.08  3.000
 C1P  H24   C24  C23   119.79  3.000
 C1P  C25   C24  C23   120.13  3.000
 C1P  H25   C25  C26   120.23  3.000
 C1P  H25   C25  C24   120.26  3.000
 C1P  C26   C25  C24   119.51  3.000
 C1P  H26   C26  C27   119.81  3.000
 C1P  H26   C26  C25   120.07  3.000
 C1P  C27   C26  C25   120.12  3.000
 C1P  H27   C27  C26   119.71  3.000
 C1P  H27   C27  C22   119.38  3.000
 C1P  C26   C27  C22   120.91  3.000
 C1P  H52   C5   H51   106.52  3.000
 C1P  H52   C5   C6    109.10  3.000
 C1P  H51   C5   C6    109.16  3.000
 C1P  H52   C5   C2    108.41  3.000
 C1P  H51   C5   C2    107.49  3.000
 C1P  C6    C5   C2    115.76  3.000
 C1P  H6    C6   C8    107.13  3.000
 C1P  H6    C6   C7    108.50  3.000
 C1P  C8    C6   C7    110.54  3.000
 C1P  H6    C6   C5    108.28  3.000
 C1P  C8    C6   C5    109.71  3.000
 C1P  C7    C6   C5    112.50  3.000
 C1P  H73   C7   H72   107.56  3.000
 C1P  H73   C7   H71   107.45  3.000
 C1P  H72   C7   H71   106.97  3.000
 C1P  H73   C7   C6    110.90  3.000
 C1P  H72   C7   C6    112.78  3.000
 C1P  H71   C7   C6    110.94  3.000
 C1P  H83   C8   H82   107.80  3.000
 C1P  H83   C8   H81   107.72  3.000
 C1P  H82   C8   H81   107.75  3.000
 C1P  H83   C8   C6    110.93  3.000
 C1P  H82   C8   C6    111.11  3.000
 C1P  H81   C8   C6    111.38  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
 C1P  CONST_01  C29  C37  C36  C32     0.00   0.0  0
 C1P  CONST_02  C29  C30  C31  C32     0.00   0.0  0
 C1P  CONST_03  C30  C31  C32  C36     0.00   0.0  0
 C1P  CONST_04  C30  C29  C37  C36     0.00   0.0  0
 C1P  CONST_05  C31  C32  C36  C37     0.00   0.0  0
 C1P  CONST_06  C31  C30  C29  C37     0.00   0.0  0
 C1P  CONST_07  C25  C24  C23  C22     0.00   0.0  0
 C1P  CONST_08  C25  C26  C27  C22     0.00   0.0  0
 C1P  CONST_09  C26  C27  C22  C23     0.00   0.0  0
 C1P  CONST_10  C26  C25  C24  C23     0.00   0.0  0
 C1P  CONST_11  C27  C22  C23  C24     0.00   0.0  0
 C1P  CONST_12  C27  C26  C25  C24     0.00   0.0  0
 C1P  CONST_13  C37  C36  C32  S33   180.00   0.0  0
 C1P  CONST_14  C30  C31  C32  S33   180.00   0.0  0
 C1P  CONST_15  C24  C23  C22  C21   180.00   0.0  0
 C1P  CONST_16  C26  C27  C22  C21   180.00   0.0  0
 C1P  CONST_17  H37  C37  C36  C32   180.00   0.0  0
 C1P  CONST_18  H30  C30  C31  C32   180.00   0.0  0
 C1P  CONST_19  H31  C31  C32  C36   180.00   0.0  0
 C1P  CONST_20  H29  C29  C37  C36   180.00   0.0  0
 C1P  CONST_21  H36  C36  C37  C29   180.00   0.0  0
 C1P  CONST_22  H24  C24  C23  C22   180.00   0.0  0
 C1P  CONST_23  H26  C26  C27  C22   180.00   0.0  0
 C1P  CONST_24  H27  C27  C22  C23   180.00   0.0  0
 C1P  CONST_25  H25  C25  C24  C23   180.00   0.0  0
 C1P  CONST_26  H23  C23  C24  C25   180.00   0.0  0
 C1P  CONST_28  C10  N9   C15  O16   180.00   0.0  0
 C1P  CONST_30  C10  N9   C15  N1      0.00   0.0  0
 C1P  CONST_31  C2   N1   C15  N9    180.00   0.0  0
 C1P  CONST_33  C2   N1   C15  O16     0.00   0.0  0
 C1P  CONST_34  C19  N28  C3   C2    180.00   0.0  0
 C1P  CONST_35  C19  N28  C3   O4      0.00   0.0  0
 C1P  CONST_36  H28  N28  C3   C2      0.00   0.0  0
 C1P  Var_01    O12  C13  C14  N9     54.79  30.0  1
 C1P  Var_02    O12  C11  C10  N9    -53.91  30.0  1
 C1P  Var_03    C11  C10  N9   C14    49.00  30.0  1
 C1P  Var_04    C10  N9   C14  C13   -49.70  30.0  1
 C1P  Var_05    C10  C11  O12  C13    60.23  30.0  1
 C1P  Var_06    C36  C32  S33  C17    87.96  30.0  2
 C1P  Var_07    C23  C22  C21  C20    82.74  30.0  2
 C1P  Var_08    C22  C21  C20  C19  -179.24  30.0  3
 C1P  Var_09    C32  S33  C17  C18   177.28  30.0  3
 C1P  Var_10    C7   C6   C5   C2     58.59  30.0  3
 C1P  Var_11    S33  C17  C18  C19  -176.37  30.0  3
 C1P  Var_12    H71  C7   C6   C5    175.39  30.0  3
 C1P  Var_13    H81  C8   C6   C5     57.50  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
 C1P  chir_01  C2   N1   C3   C5   positiv
 C1P  chir_02  C19  N28  C18  C20  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
 C1P  plan-1  S33  0.020
 C1P  plan-1  C32  0.020
 C1P  plan-1  C36  0.020
 C1P  plan-1  C37  0.020
 C1P  plan-1  C29  0.020
 C1P  plan-1  C30  0.020
 C1P  plan-1  C31  0.020
 C1P  plan-1  H36  0.020
 C1P  plan-1  H37  0.020
 C1P  plan-1  H29  0.020
 C1P  plan-1  H30  0.020
 C1P  plan-1  H31  0.020
 C1P  plan-2  C21  0.020
 C1P  plan-2  C22  0.020
 C1P  plan-2  C23  0.020
 C1P  plan-2  C24  0.020
 C1P  plan-2  C25  0.020
 C1P  plan-2  C26  0.020
 C1P  plan-2  C27  0.020
 C1P  plan-2  H23  0.020
 C1P  plan-2  H24  0.020
 C1P  plan-2  H25  0.020
 C1P  plan-2  H26  0.020
 C1P  plan-2  H27  0.020
 C1P  plan-3  N1   0.020
 C1P  plan-3  C15  0.020
 C1P  plan-3  O16  0.020
 C1P  plan-3  N9   0.020
 C1P  plan-3  C14  0.020
 C1P  plan-3  C10  0.020
 C1P  plan-3  C2   0.020
 C1P  plan-3  HN1  0.020
 C1P  plan-4  C2   0.020
 C1P  plan-4  C3   0.020
 C1P  plan-4  O4   0.020
 C1P  plan-4  N28  0.020
 C1P  plan-4  C19  0.020
 C1P  plan-4  H28  0.020

