# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 03:44:13 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: (3R)-1'-(anthracen-9-ylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C([C@@H]1CCCN(C1)C2CCN(CC2)C(=O)c3c4ccccc4cc5ccccc35)N6CCOCC6
#
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
 RCP  RCP  (3R)-1'-(anthracen-9-ylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine  ligand  71  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 OK
;

data_comp_RCP
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
 RCP  C29   C  CH2   0  -0.333   1.0605  -1.1308   -0.1367
 RCP  C30   C  CH2   0  -0.177   0.2405  -2.3303    0.3088
 RCP  O28   O  O2    0  -0.481  -0.0660  -2.2740    1.6813
 RCP  C28   C  CH2   0  -0.186  -0.7879  -1.1012    1.9854
 RCP  C27   C  CH2   0  -0.321  -0.0126   0.1497    1.6126
 RCP  N26   N  NT    0  -0.477   0.3691   0.1001    0.2102
 RCP  C26   C  C     0   0.589   0.2254   1.1898   -0.5812
 RCP  O26   O  O     0  -0.497  -0.2775   2.2243   -0.1615
 RCP  C25   C  CH1   0  -0.422   0.6610   1.0711   -2.0326
 RCP  C24   C  CH2   0  -0.264  -0.4257   0.3327   -2.8240
 RCP  C23   C  CH2   0  -0.413   0.9364   2.4255   -2.6687
 RCP  C22   C  CH2   0  -0.444   1.2804   2.2091   -4.1346
 RCP  C21   C  CH2   0  -0.289   0.1983   1.4083   -4.8429
 RCP  N20   N  NT    0  -0.434  -0.0168   0.1166   -4.2012
 RCP  C20   C  CH1   0  -0.021  -0.9367  -0.7375   -4.9560
 RCP  C19   C  CH2   0  -0.481  -1.2522  -2.0408   -4.2145
 RCP  C18   C  CH2   0  -0.310  -2.1106  -2.9793   -5.0499
 RCP  C17   C  CH2   0  -0.454  -0.3400  -1.0992   -6.3217
 RCP  C16   C  CH2   0  -0.309  -1.2218  -2.0602   -7.1059
 RCP  N15   N  NT    0  -0.423  -1.4967  -3.2560   -6.3338
 RCP  C15   C  C     0   0.439  -1.1674  -4.5035   -6.7012
 RCP  O15   O  O     0  -0.477  -1.3537  -5.4921   -6.0030
 RCP  C14   C  CR6   0  -0.148  -0.5491  -4.6797   -8.0598
 RCP  C1    C  CR66  0   0.133   0.8427  -4.7434   -8.1787
 RCP  C2    C  CR16  0  -0.321   1.7196  -4.5043   -7.0789
 RCP  C3    C  CR16  0  -0.251   3.0700  -4.5612   -7.2371
 RCP  C4    C  CR16  0  -0.261   3.6412  -4.8648   -8.5015
 RCP  C5    C  CR16  0  -0.305   2.8399  -5.0958   -9.5754
 RCP  C6    C  CR66  0   0.115   1.4214  -5.0377   -9.4544
 RCP  C7    C  CR16  0  -0.427   0.5916  -5.2602  -10.5484
 RCP  C8    C  CR66  0   0.114  -0.7928  -5.1896  -10.4343
 RCP  C13   C  CR66  0   0.136  -1.3810  -4.8930   -9.1636
 RCP  C12   C  CR16  0  -0.321  -2.8032  -4.8178   -9.0792
 RCP  C11   C  CR16  0  -0.251  -3.5799  -5.0302  -10.1761
 RCP  C10   C  CR16  0  -0.260  -2.9941  -5.3334  -11.4338
 RCP  C9    C  CR16  0  -0.305  -1.6423  -5.4098  -11.5569
 RCP  H291  H  HCH2  0   0.257   2.0432  -1.1490    0.3470
 RCP  H292  H  HCH2  0   0.266   1.2265  -1.2115   -1.2074
 RCP  H301  H  HCH2  0   0.203  -0.6809  -2.3787   -0.2899
 RCP  H302  H  HCH2  0   0.248   0.8069  -3.2455    0.1325
 RCP  H281  H  HCH2  0   0.244  -0.9832  -1.1055    3.0585
 RCP  H282  H  HCH2  0   0.209  -1.7548  -1.0985    1.4631
 RCP  H271  H  HCH2  0   0.268  -0.6290   1.0254    1.7974
 RCP  H272  H  HCH2  0   0.243   0.8861   0.2326    2.2339
 RCP  H25   H  HCH1  0   0.262   1.5786   0.4796   -2.1005
 RCP  H241  H  HCH2  0   0.245  -0.6203  -0.6242   -2.3436
 RCP  H242  H  HCH2  0   0.204  -1.3659   0.9095   -2.7620
 RCP  H231  H  HCH2  0   0.238   1.7481   2.9414   -2.1514
 RCP  H232  H  HCH2  0   0.221   0.0502   3.0594   -2.5897
 RCP  H221  H  HCH2  0   0.236   1.4049   3.1670   -4.6441
 RCP  H222  H  HCH2  0   0.219   2.2328   1.6774   -4.2193
 RCP  H211  H  HCH2  0   0.189  -0.7360   1.9976   -4.8595
 RCP  H212  H  HCH2  0   0.243   0.4979   1.2645   -5.8792
 RCP  H20   H  HCH1  0   0.193  -1.8954  -0.2135   -5.1325
 RCP  H191  H  HCH2  0   0.253  -1.8072  -1.8554   -3.2944
 RCP  H192  H  HCH2  0   0.236  -0.3170  -2.5400   -3.9390
 RCP  H171  H  HCH2  0   0.228   0.6476  -1.5471   -6.1705
 RCP  H172  H  HCH2  0   0.254  -0.2025  -0.2167   -6.9464
 RCP  H181  H  HCH2  0   0.271  -2.2747  -3.9126   -4.5187
 RCP  H182  H  HCH2  0   0.248  -3.0915  -2.5256   -5.2274
 RCP  H161  H  HCH2  0   0.249  -2.1722  -1.5795   -7.3599
 RCP  H162  H  HCH2  0   0.278  -0.7377  -2.3235   -8.0435
 RCP  H2    H  HCR6  0   0.252   1.3117  -4.2661   -6.1046
 RCP  H3    H  HCR6  0   0.264   3.7197  -4.3721   -6.3928
 RCP  H4    H  HCR6  0   0.262   4.7175  -4.9073   -8.6036
 RCP  H5    H  HCR6  0   0.259   3.2683  -5.3270  -10.5431
 RCP  H7    H  HCR6  0   0.258   1.0332  -5.4926  -11.5110
 RCP  H9    H  HCR6  0   0.259  -1.1885  -5.6418  -12.5126
 RCP  H12   H  HCR6  0   0.256  -3.2766  -4.5870   -8.1331
 RCP  H11   H  HCR6  0   0.264  -4.6572  -4.9701  -10.0926
 RCP  H10   H  HCR6  0   0.262  -3.6318  -5.5035  -12.2911

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
 RCP  C29  C30   single    1.520  0.020  1.520
 RCP  C29  N26   single    1.454  0.020  1.454
 RCP  C29  H291  single    0.970  0.020  1.090
 RCP  C29  H292  single    0.970  0.020  1.090
 RCP  C30  O28   single    1.407  0.020  1.407
 RCP  C30  H301  single    0.970  0.020  1.090
 RCP  C30  H302  single    0.970  0.020  1.090
 RCP  O28  C28   single    1.410  0.020  1.410
 RCP  C28  C27   single    1.518  0.020  1.518
 RCP  C28  H281  single    0.970  0.020  1.090
 RCP  C28  H282  single    0.970  0.020  1.090
 RCP  C27  N26   single    1.454  0.020  1.454
 RCP  C27  H271  single    0.970  0.020  1.090
 RCP  C27  H272  single    0.970  0.020  1.090
 RCP  N26  C26   single    1.354  0.020  1.354
 RCP  C26  O26   double    1.224  0.020  1.224
 RCP  C26  C25   single    1.520  0.020  1.520
 RCP  C25  C24   single    1.534  0.020  1.534
 RCP  C25  C23   single    1.522  0.020  1.522
 RCP  C25  H25   single    0.970  0.020  1.090
 RCP  C24  N20   single    1.453  0.020  1.453
 RCP  C24  H241  single    0.970  0.020  1.090
 RCP  C24  H242  single    0.970  0.020  1.090
 RCP  C23  C22   single    1.521  0.020  1.521
 RCP  C23  H231  single    0.970  0.020  1.090
 RCP  C23  H232  single    0.970  0.020  1.090
 RCP  C22  C21   single    1.521  0.020  1.521
 RCP  C22  H221  single    0.970  0.020  1.090
 RCP  C22  H222  single    0.970  0.020  1.090
 RCP  C21  N20   single    1.458  0.020  1.458
 RCP  C21  H211  single    0.970  0.020  1.090
 RCP  C21  H212  single    0.970  0.020  1.090
 RCP  N20  C20   single    1.465  0.020  1.465
 RCP  C20  C19   single    1.532  0.020  1.532
 RCP  C20  C17   single    1.534  0.020  1.534
 RCP  C20  H20   single    0.970  0.020  1.090
 RCP  C19  C18   single    1.522  0.020  1.522
 RCP  C19  H191  single    0.970  0.020  1.090
 RCP  C19  H192  single    0.970  0.020  1.090
 RCP  C18  N15   single    1.450  0.020  1.450
 RCP  C18  H181  single    0.970  0.020  1.090
 RCP  C18  H182  single    0.970  0.020  1.090
 RCP  C17  C16   single    1.522  0.020  1.522
 RCP  C17  H171  single    0.970  0.020  1.090
 RCP  C17  H172  single    0.970  0.020  1.090
 RCP  C16  N15   single    1.450  0.020  1.450
 RCP  C16  H161  single    0.970  0.020  1.090
 RCP  C16  H162  single    0.970  0.020  1.090
 RCP  N15  C15   single    1.342  0.020  1.342
 RCP  C15  O15   double    1.225  0.020  1.225
 RCP  C15  C14   single    1.503  0.020  1.503
 RCP  C14  C1    aromatic  1.398  0.020  1.398
 RCP  C14  C13   aromatic  1.399  0.020  1.399
 RCP  C1   C2    aromatic  1.427  0.020  1.427
 RCP  C1   C6    aromatic  1.431  0.020  1.431
 RCP  C2   C3    aromatic  1.361  0.020  1.361
 RCP  C2   H2    single    0.930  0.020  1.080
 RCP  C3   C4    aromatic  1.420  0.020  1.420
 RCP  C3   H3    single    0.930  0.020  1.080
 RCP  C4   C5    aromatic  1.360  0.020  1.360
 RCP  C4   H4    single    0.930  0.020  1.080
 RCP  C5   C6    aromatic  1.425  0.020  1.425
 RCP  C5   H5    single    0.930  0.020  1.080
 RCP  C6   C7    aromatic  1.391  0.020  1.391
 RCP  C7   C8    aromatic  1.391  0.020  1.391
 RCP  C7   H7    single    0.930  0.020  1.080
 RCP  C8   C13   aromatic  1.431  0.020  1.431
 RCP  C8   C9    aromatic  1.425  0.020  1.425
 RCP  C13  C12   aromatic  1.427  0.020  1.427
 RCP  C12  C11   aromatic  1.361  0.020  1.361
 RCP  C12  H12   single    0.930  0.020  1.080
 RCP  C11  C10   aromatic  1.420  0.020  1.420
 RCP  C11  H11   single    0.930  0.020  1.080
 RCP  C10  C9    aromatic  1.360  0.020  1.360
 RCP  C10  H10   single    0.930  0.020  1.080
 RCP  C9   H9    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
 RCP  H292  C29  H291  107.27  3.000
 RCP  H292  C29  N26   111.76  3.000
 RCP  H291  C29  N26   109.59  3.000
 RCP  H292  C29  C30   108.22  3.000
 RCP  H291  C29  C30   109.97  3.000
 RCP  N26   C29  C30   109.98  3.000
 RCP  H302  C30  H301  108.07  3.000
 RCP  H302  C30  O28   107.72  3.000
 RCP  H301  C30  O28   110.50  3.000
 RCP  H302  C30  C29   109.55  3.000
 RCP  H301  C30  C29   109.10  3.000
 RCP  O28   C30  C29   111.83  3.000
 RCP  C28   O28  C30   110.80  3.000
 RCP  H282  C28  H281  108.06  3.000
 RCP  H282  C28  C27   109.30  3.000
 RCP  H281  C28  C27   109.65  3.000
 RCP  H282  C28  O28   110.48  3.000
 RCP  H281  C28  O28   107.49  3.000
 RCP  C27   C28  O28   111.77  3.000
 RCP  H272  C27  H271  107.93  3.000
 RCP  H272  C27  N26   109.52  3.000
 RCP  H271  C27  N26   109.89  3.000
 RCP  H272  C27  C28   110.00  3.000
 RCP  H271  C27  C28   109.42  3.000
 RCP  N26   C27  C28   110.04  3.000
 RCP  C26   N26  C27   120.54  3.000
 RCP  C26   N26  C29   126.32  3.000
 RCP  C27   N26  C29   112.57  3.000
 RCP  C25   C26  O26   120.73  3.000
 RCP  C25   C26  N26   117.69  3.000
 RCP  O26   C26  N26   121.53  3.000
 RCP  H25   C25  C23   107.67  3.000
 RCP  H25   C25  C24   107.58  3.000
 RCP  C23   C25  C24   109.94  3.000
 RCP  H25   C25  C26   110.00  3.000
 RCP  C23   C25  C26   112.43  3.000
 RCP  C24   C25  C26   109.10  3.000
 RCP  H242  C24  H241  106.39  3.000
 RCP  H242  C24  N20   111.74  3.000
 RCP  H241  C24  N20   109.76  3.000
 RCP  H242  C24  C25   108.82  3.000
 RCP  H241  C24  C25   108.80  3.000
 RCP  N20   C24  C25   111.18  3.000
 RCP  H232  C23  H231  107.13  3.000
 RCP  H232  C23  C22   109.61  3.000
 RCP  H231  C23  C22   110.83  3.000
 RCP  H232  C23  C25   109.85  3.000
 RCP  H231  C23  C25   110.91  3.000
 RCP  C22   C23  C25   108.50  3.000
 RCP  H222  C22  H221  106.91  3.000
 RCP  H222  C22  C21   109.11  3.000
 RCP  H221  C22  C21   109.00  3.000
 RCP  H222  C22  C23   109.91  3.000
 RCP  H221  C22  C23   110.53  3.000
 RCP  C21   C22  C23   111.27  3.000
 RCP  H212  C21  H211  106.80  3.000
 RCP  H212  C21  N20   110.04  3.000
 RCP  H211  C21  N20   110.76  3.000
 RCP  H212  C21  C22   108.49  3.000
 RCP  H211  C21  C22   109.13  3.000
 RCP  N20   C21  C22   111.49  3.000
 RCP  C20   N20  C21   112.48  3.000
 RCP  C20   N20  C24   113.48  3.000
 RCP  C21   N20  C24   109.08  3.000
 RCP  H20   C20  C17   107.86  3.000
 RCP  H20   C20  C19   107.55  3.000
 RCP  C17   C20  C19   108.09  3.000
 RCP  H20   C20  N20   110.49  3.000
 RCP  C17   C20  N20   110.61  3.000
 RCP  C19   C20  N20   112.08  3.000
 RCP  H192  C19  H191  107.45  3.000
 RCP  H192  C19  C18   109.80  3.000
 RCP  H191  C19  C18   106.32  3.000
 RCP  H192  C19  C20   109.49  3.000
 RCP  H191  C19  C20   111.62  3.000
 RCP  C18   C19  C20   112.03  3.000
 RCP  H182  C18  H181  107.45  3.000
 RCP  H182  C18  N15   108.35  3.000
 RCP  H181  C18  N15   109.45  3.000
 RCP  H182  C18  C19   109.80  3.000
 RCP  H181  C18  C19   110.28  3.000
 RCP  N15   C18  C19   111.41  3.000
 RCP  H172  C17  H171  107.26  3.000
 RCP  H172  C17  C16   106.80  3.000
 RCP  H171  C17  C16   109.60  3.000
 RCP  H172  C17  C20   111.63  3.000
 RCP  H171  C17  C20   108.93  3.000
 RCP  C16   C17  C20   112.47  3.000
 RCP  H162  C16  H161  107.02  3.000
 RCP  H162  C16  N15   110.11  3.000
 RCP  H161  C16  N15   108.73  3.000
 RCP  H162  C16  C17   109.82  3.000
 RCP  H161  C16  C17   110.20  3.000
 RCP  N15   C16  C17   110.88  3.000
 RCP  C15   N15  C16   125.07  3.000
 RCP  C15   N15  C18   121.60  3.000
 RCP  C16   N15  C18   113.24  3.000
 RCP  C14   C15  O15   118.90  3.000
 RCP  C14   C15  N15   117.23  3.000
 RCP  O15   C15  N15   123.86  3.000
 RCP  C13   C14  C1    121.20  3.000
 RCP  C13   C14  C15   119.12  3.000
 RCP  C1    C14  C15   119.45  3.000
 RCP  C6    C1   C2    118.23  3.000
 RCP  C6    C1   C14   119.18  3.000
 RCP  C2    C1   C14   122.59  3.000
 RCP  H2    C2   C3    119.19  3.000
 RCP  H2    C2   C1    119.93  3.000
 RCP  C3    C2   C1    120.88  3.000
 RCP  H3    C3   C4    119.38  3.000
 RCP  H3    C3   C2    119.85  3.000
 RCP  C4    C3   C2    120.77  3.000
 RCP  H4    C4   C5    120.33  3.000
 RCP  H4    C4   C3    119.50  3.000
 RCP  C5    C4   C3    120.16  3.000
 RCP  H5    C5   C6    118.58  3.000
 RCP  H5    C5   C4    120.58  3.000
 RCP  C6    C5   C4    120.84  3.000
 RCP  C7    C6   C5    121.37  3.000
 RCP  C7    C6   C1    119.52  3.000
 RCP  C5    C6   C1    119.12  3.000
 RCP  H7    C7   C8    119.28  3.000
 RCP  H7    C7   C6    119.31  3.000
 RCP  C8    C7   C6    121.40  3.000
 RCP  C9    C8   C13   119.11  3.000
 RCP  C9    C8   C7    121.39  3.000
 RCP  C13   C8   C7    119.50  3.000
 RCP  C12   C13  C8    118.24  3.000
 RCP  C12   C13  C14   122.56  3.000
 RCP  C8    C13  C14   119.20  3.000
 RCP  H12   C12  C11   119.21  3.000
 RCP  H12   C12  C13   119.92  3.000
 RCP  C11   C12  C13   120.87  3.000
 RCP  H11   C11  C10   119.39  3.000
 RCP  H11   C11  C12   119.83  3.000
 RCP  C10   C11  C12   120.78  3.000
 RCP  H10   C10  C9    120.36  3.000
 RCP  H10   C10  C11   119.49  3.000
 RCP  C9    C10  C11   120.15  3.000
 RCP  H9    C9   C10   120.56  3.000
 RCP  H9    C9   C8    118.59  3.000
 RCP  C10   C9   C8    120.85  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
 RCP  CONST_01  C3    C2   C1   C14  180.00   0.0  0
 RCP  CONST_02  C5    C6   C1   C14  180.00   0.0  0
 RCP  CONST_03  C7    C6   C1   C14    0.00   0.0  0
 RCP  CONST_04  C7    C8   C13  C14    0.00   0.0  0
 RCP  CONST_05  C9    C8   C13  C14  180.00   0.0  0
 RCP  CONST_06  C11   C12  C13  C14  180.00   0.0  0
 RCP  CONST_07  C8    C13  C14  C1     0.00   0.0  0
 RCP  CONST_08  C12   C13  C14  C1   180.00   0.0  0
 RCP  CONST_09  C4    C3   C2   C1     0.00   0.0  0
 RCP  CONST_10  C4    C5   C6   C1     0.00   0.0  0
 RCP  CONST_11  C8    C7   C6   C1     0.00   0.0  0
 RCP  CONST_12  C13   C14  C1   C2   180.00   0.0  0
 RCP  CONST_13  C5    C6   C1   C2     0.00   0.0  0
 RCP  CONST_14  C7    C6   C1   C2   180.00   0.0  0
 RCP  CONST_15  C5    C4   C3   C2     0.00   0.0  0
 RCP  CONST_16  C6    C1   C2   C3     0.00   0.0  0
 RCP  CONST_17  C6    C5   C4   C3     0.00   0.0  0
 RCP  CONST_18  C7    C6   C5   C4   180.00   0.0  0
 RCP  CONST_19  C8    C7   C6   C5   180.00   0.0  0
 RCP  CONST_20  C13   C14  C1   C6     0.00   0.0  0
 RCP  CONST_21  C13   C8   C7   C6     0.00   0.0  0
 RCP  CONST_22  C9    C8   C7   C6   180.00   0.0  0
 RCP  CONST_23  C12   C13  C8   C7   180.00   0.0  0
 RCP  CONST_24  C10   C9   C8   C7   180.00   0.0  0
 RCP  CONST_25  C11   C12  C13  C8     0.00   0.0  0
 RCP  CONST_26  C11   C10  C9   C8     0.00   0.0  0
 RCP  CONST_27  C10   C9   C8   C13    0.00   0.0  0
 RCP  CONST_28  C10   C11  C12  C13    0.00   0.0  0
 RCP  CONST_29  C9    C8   C13  C12    0.00   0.0  0
 RCP  CONST_30  C9    C10  C11  C12    0.00   0.0  0
 RCP  CONST_31  C2    C1   C14  C15    0.00   0.0  0
 RCP  CONST_32  C6    C1   C14  C15  180.00   0.0  0
 RCP  CONST_33  C8    C13  C14  C15  180.00   0.0  0
 RCP  CONST_34  C12   C13  C14  C15    0.00   0.0  0
 RCP  CONST_35  C25   C26  N26  C29    0.00   0.0  0
 RCP  CONST_36  C25   C26  N26  C27  180.00   0.0  0
 RCP  CONST_37  C14   C15  N15  C18  180.00   0.0  0
 RCP  CONST_38  C14   C15  N15  C16    0.00   0.0  0
 RCP  CONST_39  H2    C2   C1   C14    0.00   0.0  0
 RCP  CONST_40  H12   C12  C13  C14    0.00   0.0  0
 RCP  CONST_41  H3    C3   C2   C1   180.00   0.0  0
 RCP  CONST_42  H5    C5   C6   C1   180.00   0.0  0
 RCP  CONST_43  H7    C7   C6   C1   180.00   0.0  0
 RCP  CONST_44  H4    C4   C3   C2   180.00   0.0  0
 RCP  CONST_45  H9    C9   C8   C7     0.00   0.0  0
 RCP  CONST_46  H10   C10  C9   C8   180.00   0.0  0
 RCP  CONST_47  H11   C11  C12  C13  180.00   0.0  0
 RCP  CONST_48  O26   C26  N26  C29  180.00   0.0  0
 RCP  CONST_49  O26   C26  N26  C27    0.00   0.0  0
 RCP  CONST_50  O15   C15  N15  C18    0.00   0.0  0
 RCP  CONST_51  O15   C15  N15  C16  180.00   0.0  0
 RCP  Var_01    C28   C27  N26  C29  -52.53  30.0  1
 RCP  Var_02    C27   N26  C29  C30   52.49  30.0  1
 RCP  Var_03    C27   C28  O28  C30  -58.83  30.0  1
 RCP  Var_04    N26   C29  C30  O28  -55.26  30.0  1
 RCP  Var_05    N26   C27  C28  O28   55.21  30.0  1
 RCP  Var_06    C21   N20  C24  C25  -61.39  30.0  1
 RCP  Var_07    C21   C22  C23  C25   54.13  30.0  1
 RCP  Var_08    C22   C21  N20  C24   60.03  30.0  1
 RCP  Var_09    N20   C21  C22  C23  -57.62  30.0  1
 RCP  Var_10    N15   C18  C19  C20   55.38  30.0  1
 RCP  Var_11    N15   C16  C17  C20  -55.44  30.0  1
 RCP  Var_12    C16   N15  C18  C19  -56.89  30.0  1
 RCP  Var_13    C17   C16  N15  C18   56.65  30.0  1
 RCP  Var_14    C1    C14  C15  N15   96.31  30.0  2
 RCP  Var_15    H301  C30  O28  C28  -62.89  30.0  1

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
 RCP  chir_01  C25  C26  C24  C23  negativ
 RCP  chir_02  C20  N20  C17  C19  negativ

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
 RCP  plan-1  C29  0.020
 RCP  plan-1  C27  0.020
 RCP  plan-1  N26  0.020
 RCP  plan-1  C26  0.020
 RCP  plan-1  O26  0.020
 RCP  plan-1  C25  0.020
 RCP  plan-2  C18  0.020
 RCP  plan-2  C16  0.020
 RCP  plan-2  N15  0.020
 RCP  plan-2  C15  0.020
 RCP  plan-2  O15  0.020
 RCP  plan-2  C14  0.020
 RCP  plan-3  C15  0.020
 RCP  plan-3  C14  0.020
 RCP  plan-3  C1   0.020
 RCP  plan-3  C2   0.020
 RCP  plan-3  C3   0.020
 RCP  plan-3  C4   0.020
 RCP  plan-3  C5   0.020
 RCP  plan-3  C6   0.020
 RCP  plan-3  C7   0.020
 RCP  plan-3  C8   0.020
 RCP  plan-3  C13  0.020
 RCP  plan-3  C12  0.020
 RCP  plan-3  C11  0.020
 RCP  plan-3  C10  0.020
 RCP  plan-3  C9   0.020
 RCP  plan-3  H2   0.020
 RCP  plan-3  H3   0.020
 RCP  plan-3  H4   0.020
 RCP  plan-3  H5   0.020
 RCP  plan-3  H7   0.020
 RCP  plan-3  H9   0.020
 RCP  plan-3  H12  0.020
 RCP  plan-3  H11  0.020
 RCP  plan-3  H10  0.020

