# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 00:05:33 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CNCCc1c[nH]c2ccccc12)Nc3scc(c4ccccc4)c3C(=O)NCc5ccccc5
#
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
 RB9  RB9  N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide  ligand  65  37  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RB9
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
 RB9  C1    C  CR5   0  -0.094    2.3398   0.7814  -0.0881
 RB9  N1    N  NH1   0  -0.643    3.4053  -1.3374   0.2935
 RB9  O1    O  O     0  -0.521    1.3785  -0.9708   1.1857
 RB9  S1    S  S2    0   0.270    1.4100   2.8500  -1.3207
 RB9  C2    C  C     0   0.525    2.3394  -0.5637   0.5288
 RB9  N2    N  NH1   0  -0.721   -0.1020   0.8966  -0.1926
 RB9  O2    O  O     0  -0.450   -1.2702   2.4617  -1.3133
 RB9  C3    C  CH2   0  -0.310    3.5188  -2.6862   0.8156
 RB9  N3    N  NH1   0  -0.601   -3.6861   1.2440  -0.8165
 RB9  C4    C  CR6   0   0.053    4.8226  -3.3001   0.3840
 RB9  N4    N  NR15  0  -0.687   -9.0996  -1.0777  -0.9832
 RB9  C5    C  CR5   0   0.214    3.4779   1.5619  -0.4912
 RB9  C6    C  CR6   0  -0.029    4.8874   1.2716  -0.1573
 RB9  C7    C  CR15  0  -0.562    3.1143   2.6830  -1.1645
 RB9  C8    C  CR5   0   0.106    1.1537   1.3859  -0.4502
 RB9  C9    C  C     0   0.530   -1.2609   1.4508  -0.6383
 RB9  C10   C  CH2   0  -0.397   -2.5031   0.7114  -0.1964
 RB9  C11   C  CH2   0  -0.250   -4.8779   0.4934  -0.4694
 RB9  C12   C  CH2   0  -0.553   -6.1022   1.0687  -1.1756
 RB9  C13   C  CR5   0   0.010   -7.3534   0.3246  -0.8472
 RB9  C14   C  CR16  0  -0.281    5.8434   1.1310  -1.1610
 RB9  C15   C  CR16  0  -0.233    7.1740   0.8944  -0.8385
 RB9  C16   C  CR16  0  -0.257    7.5637   0.8001   0.4894
 RB9  C17   C  CR16  0  -0.246    6.6159   0.9393   1.4970
 RB9  C18   C  CR16  0  -0.281    5.2868   1.1676   1.1764
 RB9  C19   C  CR16  0  -0.284    6.0319  -2.6824   0.6994
 RB9  C20   C  CR16  0  -0.242    7.2354  -3.2418   0.2974
 RB9  C21   C  CR16  0  -0.266    7.2465  -4.4338  -0.4170
 RB9  C22   C  CR16  0  -0.240    6.0473  -5.0572  -0.7321
 RB9  C23   C  CR16  0  -0.307    4.8422  -4.4891  -0.3369
 RB9  C24   C  CR15  0  -0.089   -8.0081  -0.5768  -1.6380
 RB9  C25   C  CR56  0   0.354   -9.1822  -0.5103   0.2536
 RB9  C26   C  CR56  0   0.025   -8.0938   0.3825   0.3792
 RB9  C27   C  CR16  0  -0.373   -7.9454   1.1115   1.5652
 RB9  C28   C  CR16  0  -0.270   -8.8660   0.9353   2.5797
 RB9  C29   C  CR16  0  -0.285   -9.9388   0.0390   2.4352
 RB9  C30   C  CR16  0  -0.306  -10.1131  -0.6923   1.2758
 RB9  HN1   H  HNH1  0   0.414    4.1354  -1.0076  -0.3171
 RB9  HN2   H  HNH1  0   0.435   -0.1206   0.0752   0.4046
 RB9  H3    H  HCH2  0   0.261    3.4589  -2.6608   1.9073
 RB9  H3A   H  HCH2  0   0.258    2.6843  -3.2988   0.4668
 RB9  HN3   H  HNH1  0   0.348   -3.8082   2.2104  -0.5385
 RB9  H7    H  HCR5  0   0.296    3.7656   3.4540  -1.5472
 RB9  H10   H  HCH2  0   0.249   -2.5257   0.7240   0.9063
 RB9  H10A  H  HCH2  0   0.272   -2.3940  -0.3416  -0.4750
 RB9  H11   H  HCH2  0   0.225   -4.7377  -0.5438  -0.7878
 RB9  H11A  H  HCH2  0   0.200   -5.0586   0.4612   0.6164
 RB9  H12   H  HCH2  0   0.233   -6.2121   2.1227  -0.8971
 RB9  H12A  H  HCH2  0   0.243   -5.9290   1.0489  -2.2540
 RB9  H14   H  HCR6  0   0.256    5.5420   1.2002  -2.1988
 RB9  H15   H  HCR6  0   0.259    7.9047   0.7826  -1.6287
 RB9  H16   H  HCR6  0   0.258    8.6001   0.6151   0.7401
 RB9  H17   H  HCR6  0   0.262    6.9120   0.8671   2.5356
 RB9  H18   H  HCR6  0   0.255    4.5530   1.2763   1.9658
 RB9  H19   H  HCR6  0   0.266    6.0359  -1.7548   1.2601
 RB9  H20   H  HCR6  0   0.254    8.1663  -2.7475   0.5433
 RB9  H21   H  HCR6  0   0.258    8.1861  -4.8731  -0.7259
 RB9  H22   H  HCR6  0   0.257    6.0467  -5.9836  -1.2919
 RB9  H23   H  HCR6  0   0.255    3.9084  -4.9760  -0.5918
 RB9  H24   H  HCR5  0   0.280   -7.7740  -0.9032  -2.6395
 RB9  H27   H  HCR6  0   0.239   -7.1219   1.8059   1.6860
 RB9  H28   H  HCR6  0   0.244   -8.7638   1.4935   3.5016
 RB9  H29   H  HCR6  0   0.248  -10.6423  -0.0814   3.2490
 RB9  H30   H  HCR6  0   0.257  -10.9419  -1.3804   1.1667
 RB9  HN4   H  HNR5  0   0.407   -9.7428  -1.7488  -1.3672

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
 RB9  C1   C2    single    1.480  0.020  1.480
 RB9  C1   C5    aromatic  1.438  0.020  1.438
 RB9  C1   C8    aromatic  1.380  0.020  1.380
 RB9  N1   C2    single    1.338  0.020  1.338
 RB9  N1   C3    single    1.451  0.020  1.451
 RB9  O1   C2    double    1.233  0.020  1.233
 RB9  S1   C7    aromatic  1.720  0.020  1.720
 RB9  S1   C8    aromatic  1.723  0.020  1.723
 RB9  N2   C8    single    1.372  0.020  1.372
 RB9  N2   C9    single    1.360  0.020  1.360
 RB9  O2   C9    double    1.215  0.020  1.215
 RB9  C3   C4    single    1.504  0.020  1.504
 RB9  N3   C10   single    1.438  0.020  1.438
 RB9  N3   C11   single    1.451  0.020  1.451
 RB9  C4   C19   aromatic  1.394  0.020  1.394
 RB9  C4   C23   aromatic  1.391  0.020  1.391
 RB9  N4   C24   aromatic  1.368  0.020  1.368
 RB9  N4   C25   aromatic  1.363  0.020  1.363
 RB9  C5   C6    single    1.477  0.020  1.477
 RB9  C5   C7    aromatic  1.357  0.020  1.357
 RB9  C6   C14   aromatic  1.393  0.020  1.393
 RB9  C6   C18   aromatic  1.396  0.020  1.396
 RB9  C9   C10   single    1.512  0.020  1.512
 RB9  C11  C12   single    1.526  0.020  1.526
 RB9  C12  C13   single    1.492  0.020  1.492
 RB9  C13  C24   aromatic  1.366  0.020  1.366
 RB9  C13  C26   aromatic  1.434  0.020  1.434
 RB9  C14  C15   aromatic  1.389  0.020  1.389
 RB9  C15  C16   aromatic  1.387  0.020  1.387
 RB9  C16  C17   aromatic  1.390  0.020  1.390
 RB9  C17  C18   aromatic  1.386  0.020  1.386
 RB9  C19  C20   aromatic  1.387  0.020  1.387
 RB9  C20  C21   aromatic  1.390  0.020  1.390
 RB9  C21  C22   aromatic  1.388  0.020  1.388
 RB9  C22  C23   aromatic  1.390  0.020  1.390
 RB9  C25  C26   aromatic  1.413  0.020  1.413
 RB9  C25  C30   aromatic  1.395  0.020  1.395
 RB9  C26  C27   aromatic  1.400  0.020  1.400
 RB9  C27  C28   aromatic  1.381  0.020  1.381
 RB9  C28  C29   aromatic  1.405  0.020  1.405
 RB9  C29  C30   aromatic  1.382  0.020  1.382
 RB9  N1   HN1   single    0.860  0.020  1.020
 RB9  N2   HN2   single    0.860  0.020  1.020
 RB9  C3   H3    single    0.970  0.020  1.090
 RB9  C3   H3A   single    0.970  0.020  1.090
 RB9  N3   HN3   single    0.890  0.020  1.040
 RB9  N4   HN4   single    0.860  0.020  1.020
 RB9  C7   H7    single    0.930  0.020  1.080
 RB9  C10  H10   single    0.970  0.020  1.090
 RB9  C10  H10A  single    0.970  0.020  1.090
 RB9  C11  H11   single    0.970  0.020  1.090
 RB9  C11  H11A  single    0.970  0.020  1.090
 RB9  C12  H12   single    0.970  0.020  1.090
 RB9  C12  H12A  single    0.970  0.020  1.090
 RB9  C14  H14   single    0.930  0.020  1.080
 RB9  C15  H15   single    0.930  0.020  1.080
 RB9  C16  H16   single    0.930  0.020  1.080
 RB9  C17  H17   single    0.930  0.020  1.080
 RB9  C18  H18   single    0.930  0.020  1.080
 RB9  C19  H19   single    0.930  0.020  1.080
 RB9  C20  H20   single    0.930  0.020  1.080
 RB9  C21  H21   single    0.930  0.020  1.080
 RB9  C22  H22   single    0.930  0.020  1.080
 RB9  C23  H23   single    0.930  0.020  1.080
 RB9  C24  H24   single    0.930  0.020  1.080
 RB9  C27  H27   single    0.930  0.020  1.080
 RB9  C28  H28   single    0.930  0.020  1.080
 RB9  C29  H29   single    0.930  0.020  1.080
 RB9  C30  H30   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
 RB9  C8    C1   C5   111.66  3.000
 RB9  C8    C1   C2   120.50  3.000
 RB9  C5    C1   C2   127.62  3.000
 RB9  HN1   N1   C3   117.76  3.000
 RB9  HN1   N1   C2   119.64  3.000
 RB9  C3    N1   C2   122.46  3.000
 RB9  C8    S1   C7    91.09  3.000
 RB9  O1    C2   N1   121.57  3.000
 RB9  O1    C2   C1   121.49  3.000
 RB9  N1    C2   C1   116.89  3.000
 RB9  HN2   N2   C9   120.45  3.000
 RB9  HN2   N2   C8   114.55  3.000
 RB9  C9    N2   C8   124.97  3.000
 RB9  H3A   C3   H3   106.85  3.000
 RB9  H3A   C3   C4   109.98  3.000
 RB9  H3    C3   C4   110.08  3.000
 RB9  H3A   C3   N1   110.29  3.000
 RB9  H3    C3   N1   109.47  3.000
 RB9  C4    C3   N1   110.12  3.000
 RB9  HN3   N3   C11  109.21  3.000
 RB9  HN3   N3   C10  109.52  3.000
 RB9  C11   N3   C10  112.40  3.000
 RB9  C23   C4   C19  118.95  3.000
 RB9  C23   C4   C3   120.65  3.000
 RB9  C19   C4   C3   120.40  3.000
 RB9  HN4   N4   C25  125.83  3.000
 RB9  HN4   N4   C24  124.88  3.000
 RB9  C25   N4   C24  109.28  3.000
 RB9  C7    C5   C6   122.01  3.000
 RB9  C7    C5   C1   112.04  3.000
 RB9  C6    C5   C1   125.82  3.000
 RB9  C18   C6   C14  118.97  3.000
 RB9  C18   C6   C5   120.23  3.000
 RB9  C14   C6   C5   120.77  3.000
 RB9  H7    C7   C5   127.17  3.000
 RB9  H7    C7   S1   119.77  3.000
 RB9  C5    C7   S1   113.01  3.000
 RB9  N2    C8   S1   122.28  3.000
 RB9  N2    C8   C1   125.55  3.000
 RB9  S1    C8   C1   112.16  3.000
 RB9  C10   C9   O2   124.25  3.000
 RB9  C10   C9   N2   113.90  3.000
 RB9  O2    C9   N2   121.84  3.000
 RB9  H10A  C10  H10  105.51  3.000
 RB9  H10A  C10  C9   108.32  3.000
 RB9  H10   C10  C9   107.67  3.000
 RB9  H10A  C10  N3   109.18  3.000
 RB9  H10   C10  N3   114.21  3.000
 RB9  C9    C10  N3   111.64  3.000
 RB9  H11A  C11  H11  106.28  3.000
 RB9  H11A  C11  C12  109.61  3.000
 RB9  H11   C11  C12  109.00  3.000
 RB9  H11A  C11  N3   112.70  3.000
 RB9  H11   C11  N3   108.41  3.000
 RB9  C12   C11  N3   110.69  3.000
 RB9  H12A  C12  H12  106.51  3.000
 RB9  H12A  C12  C13  109.95  3.000
 RB9  H12   C12  C13  109.86  3.000
 RB9  H12A  C12  C11  108.83  3.000
 RB9  H12   C12  C11  109.00  3.000
 RB9  C13   C12  C11  112.51  3.000
 RB9  C26   C13  C24  105.92  3.000
 RB9  C26   C13  C12  126.95  3.000
 RB9  C24   C13  C12  127.11  3.000
 RB9  H14   C14  C15  119.99  3.000
 RB9  H14   C14  C6   119.54  3.000
 RB9  C15   C14  C6   120.47  3.000
 RB9  H15   C15  C16  120.16  3.000
 RB9  H15   C15  C14  119.66  3.000
 RB9  C16   C15  C14  120.19  3.000
 RB9  H16   C16  C17  120.14  3.000
 RB9  H16   C16  C15  120.16  3.000
 RB9  C17   C16  C15  119.70  3.000
 RB9  H17   C17  C18  119.69  3.000
 RB9  H17   C17  C16  120.14  3.000
 RB9  C18   C17  C16  120.17  3.000
 RB9  H18   C18  C17  119.83  3.000
 RB9  H18   C18  C6   119.67  3.000
 RB9  C17   C18  C6   120.50  3.000
 RB9  H19   C19  C20  119.47  3.000
 RB9  H19   C19  C4   119.97  3.000
 RB9  C20   C19  C4   120.57  3.000
 RB9  H20   C20  C21  120.11  3.000
 RB9  H20   C20  C19  119.76  3.000
 RB9  C21   C20  C19  120.13  3.000
 RB9  H21   C21  C22  120.20  3.000
 RB9  H21   C21  C20  120.12  3.000
 RB9  C22   C21  C20  119.67  3.000
 RB9  H22   C22  C23  119.77  3.000
 RB9  H22   C22  C21  120.15  3.000
 RB9  C23   C22  C21  120.08  3.000
 RB9  H23   C23  C22  119.78  3.000
 RB9  H23   C23  C4   119.61  3.000
 RB9  C22   C23  C4   120.61  3.000
 RB9  H24   C24  C13  129.26  3.000
 RB9  H24   C24  N4   120.44  3.000
 RB9  C13   C24  N4   110.30  3.000
 RB9  C30   C25  C26  122.10  3.000
 RB9  C30   C25  N4   130.62  3.000
 RB9  C26   C25  N4   107.27  3.000
 RB9  C27   C26  C25  119.07  3.000
 RB9  C27   C26  C13  133.70  3.000
 RB9  C25   C26  C13  107.23  3.000
 RB9  H27   C27  C28  120.41  3.000
 RB9  H27   C27  C26  120.56  3.000
 RB9  C28   C27  C26  119.02  3.000
 RB9  H28   C28  C29  119.24  3.000
 RB9  H28   C28  C27  119.79  3.000
 RB9  C29   C28  C27  120.97  3.000
 RB9  H29   C29  C30  119.34  3.000
 RB9  H29   C29  C28  119.33  3.000
 RB9  C30   C29  C28  121.34  3.000
 RB9  H30   C30  C29  121.16  3.000
 RB9  H30   C30  C25  121.34  3.000
 RB9  C29   C30  C25  117.49  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
 RB9  CONST_03  S1   C7   C5   C1      0.00   0.0  0
 RB9  CONST_04  C7   S1   C8   C1      0.00   0.0  0
 RB9  CONST_05  C6   C5   C7   S1    180.00   0.0  0
 RB9  CONST_06  C5   C1   C8   S1      0.00   0.0  0
 RB9  CONST_07  C21  C20  C19  C4      0.00   0.0  0
 RB9  CONST_08  C21  C22  C23  C4      0.00   0.0  0
 RB9  CONST_09  C26  C13  C24  N4      0.00   0.0  0
 RB9  CONST_10  C13  C26  C25  N4      0.00   0.0  0
 RB9  CONST_11  C27  C26  C25  N4    180.00   0.0  0
 RB9  CONST_12  C29  C30  C25  N4    180.00   0.0  0
 RB9  CONST_13  C15  C14  C6   C5    180.00   0.0  0
 RB9  CONST_14  C17  C18  C6   C5    180.00   0.0  0
 RB9  CONST_15  C8   S1   C7   C5      0.00   0.0  0
 RB9  CONST_16  C8   C1   C5   C6    180.00   0.0  0
 RB9  CONST_17  C16  C15  C14  C6      0.00   0.0  0
 RB9  CONST_18  C16  C17  C18  C6      0.00   0.0  0
 RB9  CONST_19  C8   C1   C5   C7      0.00   0.0  0
 RB9  CONST_22  C25  N4   C24  C13     0.00   0.0  0
 RB9  CONST_23  C30  C25  C26  C13   180.00   0.0  0
 RB9  CONST_24  C28  C27  C26  C13   180.00   0.0  0
 RB9  CONST_25  C17  C18  C6   C14     0.00   0.0  0
 RB9  CONST_26  C17  C16  C15  C14     0.00   0.0  0
 RB9  CONST_27  C18  C6   C14  C15     0.00   0.0  0
 RB9  CONST_28  C18  C17  C16  C15     0.00   0.0  0
 RB9  CONST_29  C22  C23  C4   C19     0.00   0.0  0
 RB9  CONST_30  C22  C21  C20  C19     0.00   0.0  0
 RB9  CONST_31  C23  C4   C19  C20     0.00   0.0  0
 RB9  CONST_32  C23  C22  C21  C20     0.00   0.0  0
 RB9  CONST_33  C26  C25  N4   C24     0.00   0.0  0
 RB9  CONST_34  C30  C25  N4   C24   180.00   0.0  0
 RB9  CONST_35  C25  C26  C13  C24     0.00   0.0  0
 RB9  CONST_36  C27  C26  C13  C24   180.00   0.0  0
 RB9  CONST_37  C28  C27  C26  C25     0.00   0.0  0
 RB9  CONST_38  C28  C29  C30  C25     0.00   0.0  0
 RB9  CONST_39  C29  C30  C25  C26     0.00   0.0  0
 RB9  CONST_40  C29  C28  C27  C26     0.00   0.0  0
 RB9  CONST_41  C30  C25  C26  C27     0.00   0.0  0
 RB9  CONST_42  C30  C29  C28  C27     0.00   0.0  0
 RB9  CONST_43  C2   C1   C8   S1    180.00   0.0  0
 RB9  CONST_44  C6   C5   C1   C2      0.00   0.0  0
 RB9  CONST_45  C7   C5   C1   C2    180.00   0.0  0
 RB9  CONST_46  C5   C1   C8   N2    180.00   0.0  0
 RB9  CONST_47  C7   S1   C8   N2    180.00   0.0  0
 RB9  CONST_48  C20  C19  C4   C3    180.00   0.0  0
 RB9  CONST_49  C22  C23  C4   C3    180.00   0.0  0
 RB9  CONST_50  C12  C13  C24  N4    180.00   0.0  0
 RB9  CONST_51  C25  C26  C13  C12   180.00   0.0  0
 RB9  CONST_52  C27  C26  C13  C12     0.00   0.0  0
 RB9  CONST_53  H7   C7   C5   C1    180.00   0.0  0
 RB9  CONST_54  H20  C20  C19  C4    180.00   0.0  0
 RB9  CONST_55  H22  C22  C23  C4    180.00   0.0  0
 RB9  CONST_56  H30  C30  C25  N4      0.00   0.0  0
 RB9  CONST_57  H14  C14  C6   C5      0.00   0.0  0
 RB9  CONST_58  H18  C18  C6   C5      0.00   0.0  0
 RB9  CONST_59  H15  C15  C14  C6    180.00   0.0  0
 RB9  CONST_60  H17  C17  C18  C6    180.00   0.0  0
 RB9  CONST_61  HN4  N4   C24  C13   180.00   0.0  0
 RB9  CONST_62  H27  C27  C26  C13     0.00   0.0  0
 RB9  CONST_63  H16  C16  C15  C14   180.00   0.0  0
 RB9  CONST_64  H23  C23  C4   C19   180.00   0.0  0
 RB9  CONST_65  H21  C21  C20  C19   180.00   0.0  0
 RB9  CONST_66  H19  C19  C20  C21   180.00   0.0  0
 RB9  CONST_67  H24  C24  N4   C25   180.00   0.0  0
 RB9  CONST_68  H29  C29  C30  C25   180.00   0.0  0
 RB9  CONST_69  H28  C28  C27  C26   180.00   0.0  0
 RB9  CONST_70  C9   N2   C8   C1    180.00   0.0  0
 RB9  CONST_71  C9   N2   C8   S1      0.00   0.0  0
 RB9  CONST_72  HN2  N2   C8   C1      0.00   0.0  0
 RB9  CONST_73  C3   N1   C2   C1    180.00   0.0  0
 RB9  CONST_74  C8   N2   C9   O2      0.00   0.0  0
 RB9  CONST_75  C10  C9   N2   C8    180.00   0.0  0
 RB9  CONST_76  HN1  N1   C2   C1      0.00   0.0  0
 RB9  CONST_77  C3   N1   C2   O1      0.00   0.0  0
 RB9  Var_01    C5   C1   C2   N1    -24.64  30.0  2
 RB9  Var_02    C19  C4   C3   N1     57.36  30.0  2
 RB9  Var_03    C24  C13  C12  C11  -103.55  30.0  2
 RB9  Var_04    C4   C3   N1   C2    180.00  30.0  3
 RB9  Var_05    C13  C12  C11  N3    179.96  30.0  3
 RB9  Var_06    N3   C10  C9   N2   -173.36  30.0  3
 RB9  Var_07    C11  N3   C10  C9    176.37  30.0  1
 RB9  Var_08    C12  C11  N3   C10  -178.54  30.0  3

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
 RB9  plan-1  C1   0.020
 RB9  plan-1  S1   0.020
 RB9  plan-1  C2   0.020
 RB9  plan-1  N2   0.020
 RB9  plan-1  C5   0.020
 RB9  plan-1  C6   0.020
 RB9  plan-1  C7   0.020
 RB9  plan-1  C8   0.020
 RB9  plan-1  H7   0.020
 RB9  plan-2  C3   0.020
 RB9  plan-2  C4   0.020
 RB9  plan-2  C19  0.020
 RB9  plan-2  C20  0.020
 RB9  plan-2  C21  0.020
 RB9  plan-2  C22  0.020
 RB9  plan-2  C23  0.020
 RB9  plan-2  H19  0.020
 RB9  plan-2  H20  0.020
 RB9  plan-2  H21  0.020
 RB9  plan-2  H22  0.020
 RB9  plan-2  H23  0.020
 RB9  plan-3  C5   0.020
 RB9  plan-3  C6   0.020
 RB9  plan-3  C14  0.020
 RB9  plan-3  C15  0.020
 RB9  plan-3  C16  0.020
 RB9  plan-3  C17  0.020
 RB9  plan-3  C18  0.020
 RB9  plan-3  H14  0.020
 RB9  plan-3  H15  0.020
 RB9  plan-3  H16  0.020
 RB9  plan-3  H17  0.020
 RB9  plan-3  H18  0.020
 RB9  plan-4  N4   0.020
 RB9  plan-4  C12  0.020
 RB9  plan-4  C13  0.020
 RB9  plan-4  C24  0.020
 RB9  plan-4  C25  0.020
 RB9  plan-4  C26  0.020
 RB9  plan-4  C27  0.020
 RB9  plan-4  C28  0.020
 RB9  plan-4  C29  0.020
 RB9  plan-4  C30  0.020
 RB9  plan-4  H24  0.020
 RB9  plan-4  H27  0.020
 RB9  plan-4  H28  0.020
 RB9  plan-4  H29  0.020
 RB9  plan-4  H30  0.020
 RB9  plan-4  HN4  0.020
 RB9  plan-5  C1   0.020
 RB9  plan-5  N1   0.020
 RB9  plan-5  O1   0.020
 RB9  plan-5  C2   0.020
 RB9  plan-5  C3   0.020
 RB9  plan-5  HN1  0.020
 RB9  plan-6  N2   0.020
 RB9  plan-6  O2   0.020
 RB9  plan-6  C8   0.020
 RB9  plan-6  C9   0.020
 RB9  plan-6  C10  0.020
 RB9  plan-6  HN2  0.020

