# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 03:13:04 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: 3-carbamimidoyl-N-(2-phenylethyl)-Nalpha-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]-D-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1cccc(C[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)NCCc5ccccc5)c1
#
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
 RUP  RUP  3-carbamimidoyl-N-(2-phenylethyl)-Nalpha-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]-D-phenylalaninamide  ligand  73  36  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_RUP
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
 RUP  C1    C  CH1   0  -0.248  -2.3084   0.9309    5.5470
 RUP  C6    C  CH2   0  -0.468  -1.7634   1.3494    4.1818
 RUP  C9    C  CT    0   0.178  -1.5013   0.1185    3.3018
 RUP  N10   N  NH1   0  -0.734  -0.9911   0.6242    2.0323
 RUP  C12   C  C     0   0.764  -0.6112  -0.1280    0.9697
 RUP  O17   O  O     0  -0.531  -0.5749  -1.3523    0.9729
 RUP  N13   N  NH1   0  -0.684  -0.2858   0.6042   -0.1436
 RUP  C14   C  CH1   0  -0.204   0.4531   0.0270   -1.2324
 RUP  C26   C  C     0   0.557  -0.0789   0.5780   -2.5507
 RUP  O31   O  O     0  -0.496  -0.3557   1.7632   -2.6696
 RUP  N27   N  NH1   0  -0.638  -0.1576  -0.3147   -3.5455
 RUP  C28   C  CH2   0  -0.249  -0.5588   0.0063   -4.8976
 RUP  C29   C  CH2   0  -0.542   0.2635  -0.7812   -5.9159
 RUP  C30   C  CR6   0   0.122  -0.1653  -0.4506   -7.3181
 RUP  C36   C  CR16  0  -0.305   0.4494   0.5808   -8.0247
 RUP  C35   C  CR16  0  -0.240   0.0290   0.9149   -9.3053
 RUP  C34   C  CR16  0  -0.271  -1.0182   0.2214   -9.8980
 RUP  C33   C  CR16  0  -0.240  -1.6405  -0.8071   -9.2020
 RUP  C32   C  CR16  0  -0.305  -1.2159  -1.1382   -7.9221
 RUP  C15   C  CH2   0  -0.525   1.9638   0.3380   -1.1420
 RUP  C16   C  CR6   0   0.159   2.5315  -0.1014    0.1754
 RUP  C22   C  CR16  0  -0.298   2.9923  -1.4017    0.3614
 RUP  C21   C  CR16  0  -0.228   3.4689  -1.8118    1.5971
 RUP  C20   C  CR16  0  -0.294   3.4864  -0.9306    2.6689
 RUP  C19   C  CR6   0   0.036   3.0203   0.3705    2.5035
 RUP  C23   C  C     0   0.331   2.9860   1.3319    3.6402
 RUP  N25   N  NH2   0  -0.803   4.0276   1.2337    4.5104
 RUP  N24   N  N     0  -0.642   2.0446   2.1749    3.8427
 RUP  C18   C  CR16  0  -0.362   2.5524   0.7720    1.2555
 RUP  C8    C  CH2   0  -0.418  -2.8197  -0.6490    3.1321
 RUP  C11   C  CH2   0  -0.421  -0.4748  -0.7672    4.0211
 RUP  C4    C  CH1   0  -0.254  -1.0195  -1.1963    5.3860
 RUP  C5    C  CH2   0  -0.415  -1.2825   0.0389    6.2477
 RUP  C3    C  CH2   0  -0.417  -2.3241  -1.9735    5.1946
 RUP  C2    C  CH2   0  -0.418  -3.6161   0.1600    5.3554
 RUP  C7    C  CH1   0  -0.253  -3.3547  -1.0808    4.4998
 RUP  H1    H  HCH1  0   0.228  -2.4915   1.8278    6.1456
 RUP  H61   H  HCH2  0   0.237  -0.8319   1.9121    4.3082
 RUP  H62   H  HCH2  0   0.233  -2.4777   2.0136    3.6809
 RUP  H10   H  HNH1  0   0.384  -1.0804   1.6183    1.8916
 RUP  H13   H  HNH1  0   0.382  -0.2462   1.6093   -0.0688
 RUP  H14   H  HCH1  0   0.284   0.3141  -1.0536   -1.1888
 RUP  H27   H  HNH1  0   0.404   0.0166  -1.2842   -3.3323
 RUP  H281  H  HCH2  0   0.244  -1.6230  -0.2047   -5.0392
 RUP  H282  H  HCH2  0   0.252  -0.4195   1.0755   -5.0525
 RUP  H291  H  HCH2  0   0.256   1.3218  -0.5488   -5.7787
 RUP  H292  H  HCH2  0   0.254   0.1423  -1.8526   -5.7332
 RUP  H36   H  HCR6  0   0.249   1.2690   1.1259   -7.5702
 RUP  H35   H  HCR6  0   0.254   0.5220   1.7150   -9.8426
 RUP  H34   H  HCR6  0   0.255  -1.3448   0.4780  -10.8975
 RUP  H33   H  HCR6  0   0.254  -2.4551  -1.3553   -9.6579
 RUP  H32   H  HCR6  0   0.248  -1.7036  -1.9446   -7.3861
 RUP  H151  H  HCH2  0   0.261   2.1105   1.4130   -1.2733
 RUP  H152  H  HCH2  0   0.264   2.4762  -0.1603   -1.9682
 RUP  H22   H  HCR6  0   0.250   2.9777  -2.0979   -0.4688
 RUP  H21   H  HCR6  0   0.257   3.8241  -2.8256    1.7295
 RUP  H20   H  HCR6  0   0.258   3.8460  -1.2647    3.6337
 RUP  H251  H  HNH2  0   0.384   4.0926   1.9455    5.2205
 RUP  H252  H  HNH2  0   0.393   4.9132   0.9005    4.1684
 RUP  H24   H  H     0   0.325   1.2986   2.0356    3.1713
 RUP  H18   H  HCR6  0   0.255   2.2198   1.7945    1.1144
 RUP  H81   H  HCH2  0   0.219  -3.5486  -0.0041    2.6294
 RUP  H82   H  HCH2  0   0.233  -2.6664  -1.5199    2.4919
 RUP  H111  H  HCH2  0   0.238  -0.2384  -1.6437    3.4167
 RUP  H112  H  HCH2  0   0.227   0.4571  -0.2049    4.1366
 RUP  H4    H  HCH1  0   0.223  -0.2813  -1.8360    5.8792
 RUP  H51   H  HCH2  0   0.220  -0.3503   0.5897    6.4096
 RUP  H52   H  HCH2  0   0.222  -1.6511  -0.2570    7.2352
 RUP  H31   H  HCH2  0   0.221  -2.1415  -2.8754    4.6017
 RUP  H32A  H  HCH2  0   0.222  -2.7096  -2.3058    6.1638
 RUP  H21A  H  HCH2  0   0.223  -4.0334  -0.1266    6.3264
 RUP  H22A  H  HCH2  0   0.221  -4.3599   0.8001    4.8692
 RUP  H7    H  HCH1  0   0.224  -4.2878  -1.6348    4.3606

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
 RUP  C1   C6    single    1.528  0.020  1.528
 RUP  C1   C5    single    1.529  0.020  1.529
 RUP  C1   C2    single    1.530  0.020  1.530
 RUP  C1   H1    single    0.970  0.020  1.090
 RUP  C6   C9    single    1.536  0.020  1.536
 RUP  C6   H61   single    0.970  0.020  1.090
 RUP  C6   H62   single    0.970  0.020  1.090
 RUP  C9   N10   single    1.459  0.020  1.459
 RUP  C9   C8    single    1.535  0.020  1.535
 RUP  C9   C11   single    1.535  0.020  1.535
 RUP  N10  C12   single    1.356  0.020  1.356
 RUP  N10  H10   single    0.860  0.020  1.020
 RUP  C12  O17   double    1.225  0.020  1.225
 RUP  C12  N13   single    1.372  0.020  1.372
 RUP  N13  C14   single    1.437  0.020  1.437
 RUP  N13  H13   single    0.890  0.020  1.040
 RUP  C14  C26   single    1.525  0.020  1.525
 RUP  C14  C15   single    1.545  0.020  1.545
 RUP  C14  H14   single    0.970  0.020  1.090
 RUP  C26  O31   double    1.223  0.020  1.223
 RUP  C26  N27   single    1.339  0.020  1.339
 RUP  N27  C28   single    1.447  0.020  1.447
 RUP  N27  H27   single    0.860  0.020  1.020
 RUP  C28  C29   single    1.527  0.020  1.527
 RUP  C28  H281  single    0.970  0.020  1.090
 RUP  C28  H282  single    0.970  0.020  1.090
 RUP  C29  C30   single    1.503  0.020  1.503
 RUP  C29  H291  single    0.970  0.020  1.090
 RUP  C29  H292  single    0.970  0.020  1.090
 RUP  C30  C36   aromatic  1.393  0.020  1.393
 RUP  C30  C32   aromatic  1.393  0.020  1.393
 RUP  C36  C35   aromatic  1.389  0.020  1.389
 RUP  C36  H36   single    0.930  0.020  1.080
 RUP  C35  C34   aromatic  1.389  0.020  1.389
 RUP  C35  H35   single    0.930  0.020  1.080
 RUP  C34  C33   aromatic  1.389  0.020  1.389
 RUP  C34  H34   single    0.930  0.020  1.080
 RUP  C33  C32   aromatic  1.389  0.020  1.389
 RUP  C33  H33   single    0.930  0.020  1.080
 RUP  C32  H32   single    0.930  0.020  1.080
 RUP  C15  C16   single    1.500  0.020  1.500
 RUP  C15  H151  single    0.970  0.020  1.090
 RUP  C15  H152  single    0.970  0.020  1.090
 RUP  C16  C22   aromatic  1.392  0.020  1.392
 RUP  C16  C18   aromatic  1.389  0.020  1.389
 RUP  C22  C21   aromatic  1.386  0.020  1.386
 RUP  C22  H22   single    0.930  0.020  1.080
 RUP  C21  C20   aromatic  1.388  0.020  1.388
 RUP  C21  H21   single    0.930  0.020  1.080
 RUP  C20  C19   aromatic  1.392  0.020  1.392
 RUP  C20  H20   single    0.930  0.020  1.080
 RUP  C19  C23   single    1.489  0.020  1.489
 RUP  C19  C18   aromatic  1.392  0.020  1.392
 RUP  C23  N25   single    1.361  0.020  1.361
 RUP  C23  N24   double    1.280  0.020  1.280
 RUP  N25  H251  single    0.890  0.020  1.040
 RUP  N25  H252  single    0.890  0.020  1.040
 RUP  N24  H24   single    0.890  0.020  1.040
 RUP  C18  H18   single    0.930  0.020  1.080
 RUP  C8   C7    single    1.531  0.020  1.531
 RUP  C8   H81   single    0.970  0.020  1.090
 RUP  C8   H82   single    0.970  0.020  1.090
 RUP  C11  C4    single    1.531  0.020  1.531
 RUP  C11  H111  single    0.970  0.020  1.090
 RUP  C11  H112  single    0.970  0.020  1.090
 RUP  C4   C5    single    1.529  0.020  1.529
 RUP  C4   C3    single    1.531  0.020  1.531
 RUP  C4   H4    single    0.970  0.020  1.090
 RUP  C5   H51   single    0.970  0.020  1.090
 RUP  C5   H52   single    0.970  0.020  1.090
 RUP  C3   C7    single    1.530  0.020  1.530
 RUP  C3   H31   single    0.970  0.020  1.090
 RUP  C3   H32A  single    0.970  0.020  1.090
 RUP  C2   C7    single    1.530  0.020  1.530
 RUP  C2   H21A  single    0.970  0.020  1.090
 RUP  C2   H22A  single    0.970  0.020  1.090
 RUP  C7   H7    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
 RUP  H1    C1   C2    109.79  3.000
 RUP  H1    C1   C5    109.87  3.000
 RUP  C2    C1   C5    109.68  3.000
 RUP  H1    C1   C6    108.91  3.000
 RUP  C2    C1   C6    109.32  3.000
 RUP  C5    C1   C6    109.26  3.000
 RUP  H62   C6   H61   107.18  3.000
 RUP  H62   C6   C9    109.57  3.000
 RUP  H61   C6   C9    109.43  3.000
 RUP  H62   C6   C1    109.98  3.000
 RUP  H61   C6   C1    109.92  3.000
 RUP  C9    C6   C1    110.69  3.000
 RUP  C11   C9   C8    109.74  3.000
 RUP  C11   C9   N10   111.96  3.000
 RUP  C8    C9   N10   112.18  3.000
 RUP  C11   C9   C6    107.95  3.000
 RUP  C8    C9   C6    108.51  3.000
 RUP  N10   C9   C6    106.29  3.000
 RUP  H10   N10  C12   117.54  3.000
 RUP  H10   N10  C9    115.63  3.000
 RUP  C12   N10  C9    125.99  3.000
 RUP  N13   C12  O17   121.92  3.000
 RUP  N13   C12  N10   113.97  3.000
 RUP  O17   C12  N10   124.10  3.000
 RUP  H13   N13  C14   115.86  3.000
 RUP  H13   N13  C12   118.76  3.000
 RUP  C14   N13  C12   121.50  3.000
 RUP  H14   C14  C15   108.77  3.000
 RUP  H14   C14  C26   110.38  3.000
 RUP  C15   C14  C26   108.61  3.000
 RUP  H14   C14  N13   107.59  3.000
 RUP  C15   C14  N13   112.18  3.000
 RUP  C26   C14  N13   109.30  3.000
 RUP  N27   C26  O31   124.10  3.000
 RUP  N27   C26  C14   114.96  3.000
 RUP  O31   C26  C14   120.89  3.000
 RUP  H27   N27  C28   117.33  3.000
 RUP  H27   N27  C26   118.30  3.000
 RUP  C28   N27  C26   124.25  3.000
 RUP  H282  C28  H281  107.17  3.000
 RUP  H282  C28  C29   110.03  3.000
 RUP  H281  C28  C29   109.75  3.000
 RUP  H282  C28  N27   108.37  3.000
 RUP  H281  C28  N27   110.36  3.000
 RUP  C29   C28  N27   111.06  3.000
 RUP  H292  C29  H291  107.15  3.000
 RUP  H292  C29  C30   109.86  3.000
 RUP  H291  C29  C30   110.29  3.000
 RUP  H292  C29  C28   109.52  3.000
 RUP  H291  C29  C28   109.16  3.000
 RUP  C30   C29  C28   110.79  3.000
 RUP  C32   C30  C36   118.56  3.000
 RUP  C32   C30  C29   120.73  3.000
 RUP  C36   C30  C29   120.67  3.000
 RUP  H36   C36  C35   119.63  3.000
 RUP  H36   C36  C30   119.55  3.000
 RUP  C35   C36  C30   120.82  3.000
 RUP  H35   C35  C34   120.04  3.000
 RUP  H35   C35  C36   119.85  3.000
 RUP  C34   C35  C36   120.11  3.000
 RUP  H34   C34  C33   120.20  3.000
 RUP  H34   C34  C35   120.22  3.000
 RUP  C33   C34  C35   119.58  3.000
 RUP  H33   C33  C32   119.84  3.000
 RUP  H33   C33  C34   120.07  3.000
 RUP  C32   C33  C34   120.10  3.000
 RUP  H32   C32  C33   119.70  3.000
 RUP  H32   C32  C30   119.47  3.000
 RUP  C33   C32  C30   120.83  3.000
 RUP  H152  C15  H151  107.15  3.000
 RUP  H152  C15  C16   110.67  3.000
 RUP  H151  C15  C16   110.05  3.000
 RUP  H152  C15  C14   108.81  3.000
 RUP  H151  C15  C14   108.80  3.000
 RUP  C16   C15  C14   111.25  3.000
 RUP  C18   C16  C22   118.58  3.000
 RUP  C18   C16  C15   120.28  3.000
 RUP  C22   C16  C15   121.07  3.000
 RUP  H22   C22  C21   119.83  3.000
 RUP  H22   C22  C16   119.56  3.000
 RUP  C21   C22  C16   120.61  3.000
 RUP  H21   C21  C20   119.74  3.000
 RUP  H21   C21  C22   119.93  3.000
 RUP  C20   C21  C22   120.33  3.000
 RUP  H20   C20  C19   120.38  3.000
 RUP  H20   C20  C21   119.78  3.000
 RUP  C19   C20  C21   119.84  3.000
 RUP  C18   C19  C23   119.36  3.000
 RUP  C18   C19  C20   119.26  3.000
 RUP  C23   C19  C20   121.37  3.000
 RUP  N24   C23  N25   120.62  3.000
 RUP  N24   C23  C19   124.26  3.000
 RUP  N25   C23  C19   115.08  3.000
 RUP  H252  N25  H251  114.63  3.000
 RUP  H252  N25  C23   118.70  3.000
 RUP  H251  N25  C23   116.68  3.000
 RUP  H24   N24  C23   110.25  3.000
 RUP  H18   C18  C19   119.45  3.000
 RUP  H18   C18  C16   119.15  3.000
 RUP  C19   C18  C16   121.38  3.000
 RUP  H82   C8   H81   107.09  3.000
 RUP  H82   C8   C7    110.36  3.000
 RUP  H81   C8   C7    110.10  3.000
 RUP  H82   C8   C9    110.06  3.000
 RUP  H81   C8   C9    109.15  3.000
 RUP  C7    C8   C9    110.03  3.000
 RUP  H112  C11  H111  106.67  3.000
 RUP  H112  C11  C4    110.66  3.000
 RUP  H111  C11  C4    110.24  3.000
 RUP  H112  C11  C9    108.81  3.000
 RUP  H111  C11  C9    110.43  3.000
 RUP  C4    C11  C9    109.97  3.000
 RUP  H4    C4   C3    109.54  3.000
 RUP  H4    C4   C5    109.54  3.000
 RUP  C3    C4   C5    109.52  3.000
 RUP  H4    C4   C11   109.00  3.000
 RUP  C3    C4   C11   109.51  3.000
 RUP  C5    C4   C11   109.71  3.000
 RUP  H52   C5   H51   106.81  3.000
 RUP  H52   C5   C4    110.36  3.000
 RUP  H51   C5   C4    110.08  3.000
 RUP  H52   C5   C1    110.19  3.000
 RUP  H51   C5   C1    110.22  3.000
 RUP  C4    C5   C1    109.17  3.000
 RUP  H32A  C3   H31   106.75  3.000
 RUP  H32A  C3   C7    109.99  3.000
 RUP  H31   C3   C7    110.31  3.000
 RUP  H32A  C3   C4    110.09  3.000
 RUP  H31   C3   C4    110.12  3.000
 RUP  C7    C3   C4    109.55  3.000
 RUP  H22A  C2   H21A  106.73  3.000
 RUP  H22A  C2   C7    109.99  3.000
 RUP  H21A  C2   C7    110.41  3.000
 RUP  H22A  C2   C1    109.98  3.000
 RUP  H21A  C2   C1    110.27  3.000
 RUP  C7    C2   C1    109.43  3.000
 RUP  H7    C7   C2    109.64  3.000
 RUP  H7    C7   C3    109.68  3.000
 RUP  C2    C7   C3    109.53  3.000
 RUP  H7    C7   C8    109.11  3.000
 RUP  C2    C7   C8    109.30  3.000
 RUP  C3    C7   C8    109.56  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
 RUP  CONST_01  C34   C35  C36  C30    0.00   0.0  0
 RUP  CONST_02  C34   C33  C32  C30    0.00   0.0  0
 RUP  CONST_03  C33   C32  C30  C36    0.00   0.0  0
 RUP  CONST_04  C33   C34  C35  C36    0.00   0.0  0
 RUP  CONST_05  C32   C30  C36  C35    0.00   0.0  0
 RUP  CONST_06  C32   C33  C34  C35    0.00   0.0  0
 RUP  CONST_07  C20   C21  C22  C16    0.00   0.0  0
 RUP  CONST_08  C20   C19  C18  C16    0.00   0.0  0
 RUP  CONST_09  C19   C18  C16  C22    0.00   0.0  0
 RUP  CONST_10  C19   C20  C21  C22    0.00   0.0  0
 RUP  CONST_11  C18   C16  C22  C21    0.00   0.0  0
 RUP  CONST_12  C18   C19  C20  C21    0.00   0.0  0
 RUP  CONST_13  C35   C36  C30  C29  180.00   0.0  0
 RUP  CONST_14  C33   C32  C30  C29  180.00   0.0  0
 RUP  CONST_15  C21   C22  C16  C15  180.00   0.0  0
 RUP  CONST_16  C19   C18  C16  C15  180.00   0.0  0
 RUP  CONST_17  C23   C19  C18  C16  180.00   0.0  0
 RUP  CONST_18  C23   C19  C20  C21  180.00   0.0  0
 RUP  CONST_19  H35   C35  C36  C30  180.00   0.0  0
 RUP  CONST_20  H33   C33  C32  C30  180.00   0.0  0
 RUP  CONST_21  H32   C32  C30  C36  180.00   0.0  0
 RUP  CONST_22  H34   C34  C35  C36  180.00   0.0  0
 RUP  CONST_23  H36   C36  C35  C34  180.00   0.0  0
 RUP  CONST_24  H21   C21  C22  C16  180.00   0.0  0
 RUP  CONST_25  H18   C18  C16  C22  180.00   0.0  0
 RUP  CONST_26  H20   C20  C21  C22  180.00   0.0  0
 RUP  CONST_27  H22   C22  C21  C20  180.00   0.0  0
 RUP  CONST_28  O17   C12  N10  C9     0.00   0.0  0
 RUP  CONST_29  N13   C12  N10  C9   180.00   0.0  0
 RUP  CONST_30  H251  N25  C23  C19  180.00   0.0  0
 RUP  CONST_32  H24   N24  C23  C19    0.00   0.0  0
 RUP  CONST_34  C28   N27  C26  C14  180.00   0.0  0
 RUP  CONST_35  C28   N27  C26  O31    0.00   0.0  0
 RUP  CONST_37  H10   N10  C12  O17  180.00   0.0  0
 RUP  CONST_38  H13   N13  C12  O17  180.00   0.0  0
 RUP  CONST_39  H27   N27  C26  C14    0.00   0.0  0
 RUP  Var_01    C22   C16  C15  C14   86.87  30.0  2
 RUP  Var_02    C36   C30  C29  C28   90.92  30.0  2
 RUP  Var_03    N25   C23  C19  C20   36.65  30.0  2
 RUP  Var_04    C30   C29  C28  N27  179.58  30.0  3
 RUP  Var_05    C29   C28  N27  C26  141.68  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
 RUP  chir_01  C1   C6   C5   C2   positiv
 RUP  chir_02  C9   C11  C8   C6   negativ
 RUP  chir_03  C14  N13  C26  C15  negativ
 RUP  chir_04  C4   C11  C5   C3   negativ
 RUP  chir_05  C7   C2   C3   C8   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
 RUP  plan-1  C29   0.020
 RUP  plan-1  C30   0.020
 RUP  plan-1  C36   0.020
 RUP  plan-1  C35   0.020
 RUP  plan-1  C34   0.020
 RUP  plan-1  C33   0.020
 RUP  plan-1  C32   0.020
 RUP  plan-1  H36   0.020
 RUP  plan-1  H35   0.020
 RUP  plan-1  H34   0.020
 RUP  plan-1  H33   0.020
 RUP  plan-1  H32   0.020
 RUP  plan-2  C15   0.020
 RUP  plan-2  C16   0.020
 RUP  plan-2  C22   0.020
 RUP  plan-2  C21   0.020
 RUP  plan-2  C20   0.020
 RUP  plan-2  C19   0.020
 RUP  plan-2  C23   0.020
 RUP  plan-2  C18   0.020
 RUP  plan-2  H22   0.020
 RUP  plan-2  H21   0.020
 RUP  plan-2  H20   0.020
 RUP  plan-2  H18   0.020
 RUP  plan-3  C9    0.020
 RUP  plan-3  N10   0.020
 RUP  plan-3  C12   0.020
 RUP  plan-3  O17   0.020
 RUP  plan-3  N13   0.020
 RUP  plan-3  C14   0.020
 RUP  plan-3  H10   0.020
 RUP  plan-3  H13   0.020
 RUP  plan-4  C14   0.020
 RUP  plan-4  C26   0.020
 RUP  plan-4  O31   0.020
 RUP  plan-4  N27   0.020
 RUP  plan-4  C28   0.020
 RUP  plan-4  H27   0.020
 RUP  plan-5  C19   0.020
 RUP  plan-5  C23   0.020
 RUP  plan-5  N25   0.020
 RUP  plan-5  N24   0.020
 RUP  plan-5  H251  0.020
 RUP  plan-5  H252  0.020
 RUP  plan-5  H24   0.020

