# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 18:56:04 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: (6S)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)-6-[(1,2,3,4-tetrahydroquinolin-7-yloxy)methyl]piperazin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1COCCCOc2ccc(cc2)N3[C@@H](CNCC3=O)COc4ccc5CCCNc5c4
#
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
 RPF  RPF  (6S)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)-6-[(1,2,3,4-tetrahydroquinolin-7-yloxy)methyl]piperazin-2-one  ligand  76  39  .  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_RPF
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
 RPF  C1    C  CH3   0  -0.435  11.0301  -0.9675  -1.1648
 RPF  O1    O  O2    0  -0.470   9.6964  -0.6075  -0.8665
 RPF  C2    C  CR6   0   0.369   9.4644   0.5625  -0.2371
 RPF  C3    C  CR6   0  -0.080   8.1185   0.8358   0.0538
 RPF  C4    C  CH2   0  -0.135   7.0713  -0.1667  -0.3480
 RPF  O2    O  O2    0  -0.490   5.8121   0.2549   0.0955
 RPF  C5    C  CR16  0  -0.383  10.4599   1.4665   0.1168
 RPF  C6    C  CR16  0  -0.254  10.1198   2.6518   0.7609
 RPF  C7    C  CR16  0  -0.270   8.7976   2.9349   1.0512
 RPF  C8    C  CR16  0  -0.297   7.8063   2.0247   0.6948
 RPF  C9    C  CR6   0   0.403  -4.9357   0.8985  -0.7830
 RPF  C10   C  CR16  0  -0.466  -5.3599   1.5928   0.3439
 RPF  C11   C  CR6   0   0.369  -5.2926   2.9869   0.3977
 RPF  C12   C  CR6   0   0.010  -4.7756   3.6997  -0.7029
 RPF  C13   C  CR16  0  -0.303  -4.3723   2.9785  -1.8134
 RPF  C14   C  CR16  0  -0.402  -4.4370   1.5905  -1.8833
 RPF  C20   C  CH1   0  -0.090  -4.5167  -2.6859  -1.3206
 RPF  C21   C  CH2   0  -0.313  -5.9440  -3.2004  -1.2431
 RPF  N2    N  NH1   0  -0.605  -5.9197  -4.5272  -0.6709
 RPF  C22   C  CH2   0  -0.410  -5.5628  -4.4401   0.7256
 RPF  C23   C  C     0   0.516  -4.2510  -3.7204   0.9386
 RPF  N3    N  NT    0  -0.569  -3.8208  -2.8964  -0.0458
 RPF  C24   C  CH2   0  -0.216  -4.4663  -1.2267  -1.7385
 RPF  O6    O  O2    0  -0.478  -5.0503  -0.4468  -0.7210
 RPF  C25   C  CR16  0  -0.231  -2.3737  -1.1529   0.8787
 RPF  C26   C  CR6   0   0.275  -2.5390  -2.2960   0.1029
 RPF  C27   C  CR16  0  -0.255  -1.4422  -2.8310  -0.5507
 RPF  C28   C  CR16  0  -0.387  -0.1874  -2.2418  -0.4452
 RPF  C29   C  CR6   0   0.389  -0.0260  -1.1000   0.3352
 RPF  C30   C  CR16  0  -0.354  -1.1323  -0.5605   0.9968
 RPF  O7    O  O2    0  -0.474   1.1426  -0.4551   0.5080
 RPF  C31   C  CH2   0  -0.178   2.3116  -0.9820  -0.0971
 RPF  C32   C  CH2   0  -0.501   3.4741  -0.0941   0.2957
 RPF  C33   C  CH2   0  -0.125   4.7755  -0.6169  -0.2823
 RPF  C34   C  CH2   0  -0.462  -5.5801   5.8019   0.4037
 RPF  C35   C  CH2   0  -0.283  -5.4281   5.0444   1.7118
 RPF  N1    N  NH1   0  -0.695  -5.7598   3.6534   1.5033
 RPF  C36   C  CH2   0  -0.478  -4.6559   5.2020  -0.6493
 RPF  H1C1  H  HCH3  0   0.229  11.5014  -0.2583  -1.8502
 RPF  H1C2  H  HCH3  0   0.229  11.6417  -1.0461  -0.2625
 RPF  H1C3  H  HCH3  0   0.259  10.9869  -1.9420  -1.6448
 RPF  H4C1  H  HCH2  0   0.218   7.0762  -0.2889  -1.4417
 RPF  H4C2  H  HCH2  0   0.218   7.3176  -1.1540   0.0693
 RPF  H5    H  HCR6  0   0.278  11.5002   1.2654  -0.0999
 RPF  H6    H  HCR6  0   0.256  10.9026   3.3487   1.0316
 RPF  H7    H  HCR6  0   0.249   8.5292   3.8559   1.5516
 RPF  H8    H  HCR6  0   0.253   6.7745   2.2530   0.9234
 RPF  H10   H  HCR6  0   0.251  -5.7520   1.0403   1.1910
 RPF  H13   H  HCR6  0   0.243  -3.9821   3.5191  -2.6688
 RPF  H14   H  HCR6  0   0.263  -4.1065   1.0881  -2.7813
 RPF  H20   H  HCH1  0   0.264  -3.9946  -3.2482  -2.1040
 RPF  H211  H  HCH2  0   0.219  -6.5701  -2.5028  -0.6674
 RPF  H212  H  HCH2  0   0.257  -6.3443  -3.2442  -2.2564
 RPF  H2    H  HNH1  0   0.369  -6.8276  -4.9629  -0.7595
 RPF  H221  H  HCH2  0   0.242  -6.3127  -3.9120   1.3377
 RPF  H222  H  HCH2  0   0.271  -5.4558  -5.4391   1.1502
 RPF  H241  H  HCH2  0   0.246  -3.4318  -0.9175  -1.9207
 RPF  H242  H  HCH2  0   0.246  -5.0076  -1.1216  -2.6867
 RPF  H25   H  HCR6  0   0.258  -3.2229  -0.7172   1.3875
 RPF  H27   H  HCR6  0   0.265  -1.5574  -3.7207  -1.1575
 RPF  H28   H  HCR6  0   0.282   0.6428  -2.6910  -0.9723
 RPF  H30   H  HCR6  0   0.263  -1.0097   0.3283   1.6029
 RPF  H311  H  HCH2  0   0.226   2.1984  -1.0073  -1.1871
 RPF  H312  H  HCH2  0   0.226   2.4827  -2.0109   0.2407
 RPF  H321  H  HCH2  0   0.243   3.5509  -0.0553   1.3852
 RPF  H322  H  HCH2  0   0.243   3.2976   0.9233  -0.0627
 RPF  H331  H  HCH2  0   0.203   4.7077  -0.6836  -1.3777
 RPF  H332  H  HCH2  0   0.203   4.9708  -1.6338   0.0868
 RPF  H341  H  HCH2  0   0.240  -5.3441   6.8554   0.5590
 RPF  H342  H  HCH2  0   0.230  -6.6208   5.7477   0.0735
 RPF  H351  H  HCH2  0   0.212  -4.4033   5.1721   2.0877
 RPF  H352  H  HCH2  0   0.243  -6.0996   5.4462   2.4713
 RPF  H1    H  HNH1  0   0.379  -5.8749   3.0985   2.3354
 RPF  H361  H  HCH2  0   0.237  -3.6237   5.4815  -0.4129
 RPF  H362  H  HCH2  0   0.244  -4.8698   5.6303  -1.6312
 RPF  O5    O  O     0  -0.497  -3.6254  -3.8718   1.9776

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
 RPF  C1   O1    single    1.413  0.020  1.413
 RPF  C1   H1C1  single    0.970  0.020  1.090
 RPF  C1   H1C2  single    0.970  0.020  1.090
 RPF  C1   H1C3  single    0.970  0.020  1.090
 RPF  O1   C2    single    1.349  0.020  1.349
 RPF  C2   C3    aromatic  1.404  0.020  1.404
 RPF  C2   C5    aromatic  1.390  0.020  1.390
 RPF  C3   C4    single    1.504  0.020  1.504
 RPF  C3   C8    aromatic  1.386  0.020  1.386
 RPF  C4   O2    single    1.400  0.020  1.400
 RPF  C4   H4C1  single    0.970  0.020  1.090
 RPF  C4   H4C2  single    0.970  0.020  1.090
 RPF  O2   C33   single    1.406  0.020  1.406
 RPF  C5   C6    aromatic  1.391  0.020  1.391
 RPF  C5   H5    single    0.930  0.020  1.080
 RPF  C6   C7    aromatic  1.383  0.020  1.383
 RPF  C6   H6    single    0.930  0.020  1.080
 RPF  C7   C8    aromatic  1.392  0.020  1.392
 RPF  C7   H7    single    0.930  0.020  1.080
 RPF  C8   H8    single    0.930  0.020  1.080
 RPF  C9   C10   aromatic  1.390  0.020  1.390
 RPF  C9   C14   aromatic  1.392  0.020  1.392
 RPF  C9   O6    single    1.352  0.020  1.352
 RPF  C10  C11   aromatic  1.397  0.020  1.397
 RPF  C10  H10   single    0.930  0.020  1.080
 RPF  C11  C12   aromatic  1.410  0.020  1.410
 RPF  C11  N1    single    1.373  0.020  1.373
 RPF  C12  C13   aromatic  1.384  0.020  1.384
 RPF  C12  C36   single    1.508  0.020  1.508
 RPF  C13  C14   aromatic  1.391  0.020  1.391
 RPF  C13  H13   single    0.930  0.020  1.080
 RPF  C14  H14   single    0.930  0.020  1.080
 RPF  C20  C21   single    1.519  0.020  1.519
 RPF  C20  N3    single    1.468  0.020  1.468
 RPF  C20  C24   single    1.519  0.020  1.519
 RPF  C20  H20   single    0.970  0.020  1.090
 RPF  C21  N2    single    1.445  0.020  1.445
 RPF  C21  H211  single    0.970  0.020  1.090
 RPF  C21  H212  single    0.970  0.020  1.090
 RPF  N2   C22   single    1.444  0.020  1.444
 RPF  N2   H2    single    0.890  0.020  1.040
 RPF  C22  C23   single    1.511  0.020  1.511
 RPF  C22  H221  single    0.970  0.020  1.090
 RPF  C22  H222  single    0.970  0.020  1.090
 RPF  C23  N3    single    1.354  0.020  1.354
 RPF  C23  O5    double    1.222  0.020  1.222
 RPF  N3   C26   single    1.423  0.020  1.423
 RPF  C24  O6    single    1.409  0.020  1.409
 RPF  C24  H241  single    0.970  0.020  1.090
 RPF  C24  H242  single    0.970  0.020  1.090
 RPF  C25  C26   aromatic  1.391  0.020  1.391
 RPF  C25  C30   aromatic  1.381  0.020  1.381
 RPF  C25  H25   single    0.930  0.020  1.080
 RPF  C26  C27   aromatic  1.384  0.020  1.384
 RPF  C27  C28   aromatic  1.390  0.020  1.390
 RPF  C27  H27   single    0.930  0.020  1.080
 RPF  C28  C29   aromatic  1.392  0.020  1.392
 RPF  C28  H28   single    0.930  0.020  1.080
 RPF  C29  C30   aromatic  1.397  0.020  1.397
 RPF  C29  O7    single    1.346  0.020  1.346
 RPF  C30  H30   single    0.930  0.020  1.080
 RPF  O7   C31   single    1.418  0.020  1.418
 RPF  C31  C32   single    1.515  0.020  1.515
 RPF  C31  H311  single    0.970  0.020  1.090
 RPF  C31  H312  single    0.970  0.020  1.090
 RPF  C32  C33   single    1.517  0.020  1.517
 RPF  C32  H321  single    0.970  0.020  1.090
 RPF  C32  H322  single    0.970  0.020  1.090
 RPF  C33  H331  single    0.970  0.020  1.090
 RPF  C33  H332  single    0.970  0.020  1.090
 RPF  C34  C35   single    1.519  0.020  1.519
 RPF  C34  C36   single    1.524  0.020  1.524
 RPF  C34  H341  single    0.970  0.020  1.090
 RPF  C34  H342  single    0.970  0.020  1.090
 RPF  C35  N1    single    1.445  0.020  1.445
 RPF  C35  H351  single    0.970  0.020  1.090
 RPF  C35  H352  single    0.970  0.020  1.090
 RPF  N1   H1    single    0.890  0.020  1.040
 RPF  C36  H361  single    0.970  0.020  1.090
 RPF  C36  H362  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
 RPF  H1C3  C1   H1C2  108.80  3.000
 RPF  H1C3  C1   H1C1  108.78  3.000
 RPF  H1C2  C1   H1C1  108.85  3.000
 RPF  H1C3  C1   O1    106.50  3.000
 RPF  H1C2  C1   O1    111.85  3.000
 RPF  H1C1  C1   O1    111.96  3.000
 RPF  C2    O1   C1    118.80  3.000
 RPF  C5    C2   C3    120.47  3.000
 RPF  C5    C2   O1    124.03  3.000
 RPF  C3    C2   O1    115.50  3.000
 RPF  C8    C3   C4    122.56  3.000
 RPF  C8    C3   C2    118.60  3.000
 RPF  C4    C3   C2    118.84  3.000
 RPF  H4C2  C4   H4C1  106.04  3.000
 RPF  H4C2  C4   O2    110.58  3.000
 RPF  H4C1  C4   O2    110.63  3.000
 RPF  H4C2  C4   C3    109.94  3.000
 RPF  H4C1  C4   C3    109.65  3.000
 RPF  O2    C4   C3    109.93  3.000
 RPF  C33   O2   C4    113.03  3.000
 RPF  H5    C5   C6    119.10  3.000
 RPF  H5    C5   C2    121.12  3.000
 RPF  C6    C5   C2    119.78  3.000
 RPF  H6    C6   C7    120.47  3.000
 RPF  H6    C6   C5    119.17  3.000
 RPF  C7    C6   C5    120.35  3.000
 RPF  H7    C7   C8    119.89  3.000
 RPF  H7    C7   C6    120.56  3.000
 RPF  C8    C7   C6    119.55  3.000
 RPF  H8    C8   C7    119.16  3.000
 RPF  H8    C8   C3    119.59  3.000
 RPF  C7    C8   C3    121.25  3.000
 RPF  O6    C9   C14   124.15  3.000
 RPF  O6    C9   C10   115.74  3.000
 RPF  C14   C9   C10   120.12  3.000
 RPF  H10   C10  C11   119.71  3.000
 RPF  H10   C10  C9    119.28  3.000
 RPF  C11   C10  C9    121.01  3.000
 RPF  N1    C11  C12   120.54  3.000
 RPF  N1    C11  C10   119.95  3.000
 RPF  C12   C11  C10   119.49  3.000
 RPF  C36   C12  C13   121.63  3.000
 RPF  C36   C12  C11   120.34  3.000
 RPF  C13   C12  C11   118.02  3.000
 RPF  H13   C13  C14   118.32  3.000
 RPF  H13   C13  C12   118.55  3.000
 RPF  C14   C13  C12   123.13  3.000
 RPF  H14   C14  C13   119.43  3.000
 RPF  H14   C14  C9    122.35  3.000
 RPF  C13   C14  C9    118.22  3.000
 RPF  H20   C20  C24   106.28  3.000
 RPF  H20   C20  N3    108.73  3.000
 RPF  C24   C20  N3    111.17  3.000
 RPF  H20   C20  C21   108.07  3.000
 RPF  C24   C20  C21   111.75  3.000
 RPF  N3    C20  C21   110.65  3.000
 RPF  H212  C21  H211  107.63  3.000
 RPF  H212  C21  N2    109.71  3.000
 RPF  H211  C21  N2    112.62  3.000
 RPF  H212  C21  C20   108.13  3.000
 RPF  H211  C21  C20   110.29  3.000
 RPF  N2    C21  C20   108.38  3.000
 RPF  H2    N2   C22   109.43  3.000
 RPF  H2    N2   C21   110.24  3.000
 RPF  C22   N2   C21   109.37  3.000
 RPF  H222  C22  H221  106.82  3.000
 RPF  H222  C22  C23   107.22  3.000
 RPF  H221  C22  C23   106.50  3.000
 RPF  H222  C22  N2    110.21  3.000
 RPF  H221  C22  N2    113.43  3.000
 RPF  C23   C22  N2    112.30  3.000
 RPF  O5    C23  N3    122.06  3.000
 RPF  O5    C23  C22   120.34  3.000
 RPF  N3    C23  C22   117.59  3.000
 RPF  C26   N3   C23   117.83  3.000
 RPF  C26   N3   C20   117.22  3.000
 RPF  C23   N3   C20   124.62  3.000
 RPF  H242  C24  H241  107.18  3.000
 RPF  H242  C24  O6    111.52  3.000
 RPF  H241  C24  O6    110.82  3.000
 RPF  H242  C24  C20   108.27  3.000
 RPF  H241  C24  C20   110.39  3.000
 RPF  O6    C24  C20   108.63  3.000
 RPF  C24   O6   C9    118.87  3.000
 RPF  H25   C25  C30   119.54  3.000
 RPF  H25   C25  C26   120.00  3.000
 RPF  C30   C25  C26   120.46  3.000
 RPF  C27   C26  C25   119.12  3.000
 RPF  C27   C26  N3    120.08  3.000
 RPF  C25   C26  N3    120.78  3.000
 RPF  H27   C27  C28   119.12  3.000
 RPF  H27   C27  C26   119.84  3.000
 RPF  C28   C27  C26   121.03  3.000
 RPF  H28   C28  C29   121.67  3.000
 RPF  H28   C28  C27   118.69  3.000
 RPF  C29   C28  C27   119.65  3.000
 RPF  O7    C29  C30   116.21  3.000
 RPF  O7    C29  C28   124.44  3.000
 RPF  C30   C29  C28   119.36  3.000
 RPF  H30   C30  C29   119.49  3.000
 RPF  H30   C30  C25   120.12  3.000
 RPF  C29   C30  C25   120.38  3.000
 RPF  C31   O7   C29   118.88  3.000
 RPF  H312  C31  H311  107.51  3.000
 RPF  H312  C31  C32   110.51  3.000
 RPF  H311  C31  C32   110.53  3.000
 RPF  H312  C31  O7    110.23  3.000
 RPF  H311  C31  O7    110.36  3.000
 RPF  C32   C31  O7    107.71  3.000
 RPF  H322  C32  H321  107.76  3.000
 RPF  H322  C32  C33   109.54  3.000
 RPF  H321  C32  C33   109.38  3.000
 RPF  H322  C32  C31   109.67  3.000
 RPF  H321  C32  C31   109.47  3.000
 RPF  C33   C32  C31   110.96  3.000
 RPF  H332  C33  H331  106.81  3.000
 RPF  H332  C33  C32   110.08  3.000
 RPF  H331  C33  C32   110.34  3.000
 RPF  H332  C33  O2    110.63  3.000
 RPF  H331  C33  O2    110.54  3.000
 RPF  C32   C33  O2    108.45  3.000
 RPF  H342  C34  H341  107.27  3.000
 RPF  H342  C34  C36   110.44  3.000
 RPF  H341  C34  C36   110.32  3.000
 RPF  H342  C34  C35   109.31  3.000
 RPF  H341  C34  C35   109.71  3.000
 RPF  C36   C34  C35   109.75  3.000
 RPF  H352  C35  H351  107.05  3.000
 RPF  H352  C35  N1    108.29  3.000
 RPF  H351  C35  N1    112.04  3.000
 RPF  H352  C35  C34   110.75  3.000
 RPF  H351  C35  C34   109.26  3.000
 RPF  N1    C35  C34   109.43  3.000
 RPF  H1    N1   C35   115.94  3.000
 RPF  H1    N1   C11   115.91  3.000
 RPF  C35   N1   C11   120.36  3.000
 RPF  H362  C36  H361  106.17  3.000
 RPF  H362  C36  C34   110.36  3.000
 RPF  H361  C36  C34   108.78  3.000
 RPF  H362  C36  C12   110.07  3.000
 RPF  H361  C36  C12   109.68  3.000
 RPF  C34   C36  C12   111.62  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
 RPF  CONST_01  C7    C8   C3   C2      0.00   0.0  0
 RPF  CONST_02  C7    C6   C5   C2      0.00   0.0  0
 RPF  CONST_03  C6    C5   C2   C3      0.00   0.0  0
 RPF  CONST_04  C6    C7   C8   C3      0.00   0.0  0
 RPF  CONST_05  C8    C3   C2   C5      0.00   0.0  0
 RPF  CONST_06  C8    C7   C6   C5      0.00   0.0  0
 RPF  CONST_07  C12   C11  C10  C9      0.00   0.0  0
 RPF  CONST_08  C12   C13  C14  C9      0.00   0.0  0
 RPF  CONST_09  C13   C14  C9   C10     0.00   0.0  0
 RPF  CONST_10  C13   C12  C11  C10     0.00   0.0  0
 RPF  CONST_11  C14   C9   C10  C11     0.00   0.0  0
 RPF  CONST_12  C14   C13  C12  C11     0.00   0.0  0
 RPF  CONST_13  C28   C27  C26  C25     0.00   0.0  0
 RPF  CONST_14  C28   C29  C30  C25     0.00   0.0  0
 RPF  CONST_15  C29   C30  C25  C26     0.00   0.0  0
 RPF  CONST_16  C29   C28  C27  C26     0.00   0.0  0
 RPF  CONST_17  C30   C25  C26  C27     0.00   0.0  0
 RPF  CONST_18  C30   C29  C28  C27     0.00   0.0  0
 RPF  CONST_19  C30   C25  C26  N3    180.00   0.0  0
 RPF  CONST_20  C28   C27  C26  N3    180.00   0.0  0
 RPF  CONST_21  C22   C23  N3   C20     0.00   0.0  0
 RPF  CONST_22  C26   N3   C23  C22   180.00   0.0  0
 RPF  CONST_23  C8    C3   C2   O1    180.00   0.0  0
 RPF  CONST_24  C6    C5   C2   O1    180.00   0.0  0
 RPF  CONST_25  C5    C2   C3   C4    180.00   0.0  0
 RPF  CONST_26  C7    C8   C3   C4    180.00   0.0  0
 RPF  CONST_27  O6    C9   C10  C11   180.00   0.0  0
 RPF  CONST_28  O6    C9   C14  C13   180.00   0.0  0
 RPF  CONST_29  O7    C29  C30  C25   180.00   0.0  0
 RPF  CONST_30  O7    C29  C28  C27   180.00   0.0  0
 RPF  CONST_31  O5    C23  N3   C20   180.00   0.0  0
 RPF  CONST_32  C26   N3   C23  O5      0.00   0.0  0
 RPF  CONST_33  H8    C8   C3   C2    180.00   0.0  0
 RPF  CONST_34  H6    C6   C5   C2    180.00   0.0  0
 RPF  CONST_35  H5    C5   C2   C3    180.00   0.0  0
 RPF  CONST_36  H7    C7   C8   C3    180.00   0.0  0
 RPF  CONST_37  H13   C13  C14  C9    180.00   0.0  0
 RPF  CONST_38  H14   C14  C9   C10   180.00   0.0  0
 RPF  CONST_39  H10   C10  C11  C12   180.00   0.0  0
 RPF  CONST_40  H25   C25  C26  N3      0.00   0.0  0
 RPF  CONST_41  H27   C27  C26  N3      0.00   0.0  0
 RPF  CONST_42  H30   C30  C25  C26   180.00   0.0  0
 RPF  CONST_43  H28   C28  C27  C26   180.00   0.0  0
 RPF  Var_01    C35   N1   C11  C10   165.86  30.0  1
 RPF  Var_02    C34   C36  C12  C11   -20.99  30.0  1
 RPF  Var_03    C34   C35  N1   C11    43.99  30.0  1
 RPF  Var_04    C35   C34  C36  C12    48.24  30.0  1
 RPF  Var_05    C22   N2   C21  C20    69.89  30.0  1
 RPF  Var_06    C25   C26  N3   C20   104.31  30.0  2
 RPF  Var_07    C23   C22  N2   C21   -55.63  30.0  1
 RPF  Var_08    N3    C23  C22  N2     21.35  30.0  1
 RPF  Var_09    C36   C34  C35  N1    -59.40  30.0  1
 RPF  Var_10    C3    C2   O1   C1   -178.53  30.0  2
 RPF  Var_11    O2    C4   C3   C2    176.70  30.0  2
 RPF  Var_12    C20   C24  O6   C9    170.13  30.0  2
 RPF  Var_13    C32   C31  O7   C29  -178.14  30.0  3
 RPF  Var_14    H1C1  C1   O1   C2    -62.42  30.0  3
 RPF  Var_15    C32   C33  O2   C4    177.76  30.0  3
 RPF  Var_16    C31   C32  C33  O2    179.08  30.0  1
 RPF  Var_17    C33   C32  C31  O7    178.34  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
 RPF  chir_01  C20  C21  N3  C24  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
 RPF  plan-1  O1   0.020
 RPF  plan-1  C2   0.020
 RPF  plan-1  C3   0.020
 RPF  plan-1  C4   0.020
 RPF  plan-1  C5   0.020
 RPF  plan-1  C6   0.020
 RPF  plan-1  C7   0.020
 RPF  plan-1  C8   0.020
 RPF  plan-1  H5   0.020
 RPF  plan-1  H6   0.020
 RPF  plan-1  H7   0.020
 RPF  plan-1  H8   0.020
 RPF  plan-2  C9   0.020
 RPF  plan-2  C10  0.020
 RPF  plan-2  C11  0.020
 RPF  plan-2  C12  0.020
 RPF  plan-2  C13  0.020
 RPF  plan-2  C14  0.020
 RPF  plan-2  O6   0.020
 RPF  plan-2  N1   0.020
 RPF  plan-2  C36  0.020
 RPF  plan-2  H10  0.020
 RPF  plan-2  H13  0.020
 RPF  plan-2  H14  0.020
 RPF  plan-3  N3   0.020
 RPF  plan-3  C25  0.020
 RPF  plan-3  C26  0.020
 RPF  plan-3  C27  0.020
 RPF  plan-3  C28  0.020
 RPF  plan-3  C29  0.020
 RPF  plan-3  C30  0.020
 RPF  plan-3  O7   0.020
 RPF  plan-3  H25  0.020
 RPF  plan-3  H27  0.020
 RPF  plan-3  H28  0.020
 RPF  plan-3  H30  0.020
 RPF  plan-4  C20  0.020
 RPF  plan-4  C22  0.020
 RPF  plan-4  C23  0.020
 RPF  plan-4  N3   0.020
 RPF  plan-4  C26  0.020
 RPF  plan-4  O5   0.020

