# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 13:56:33 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCC(CC4)C(=O)N5CCc6cccc7C(=O)NC[C@H]5c67
#
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
 15R  15R  (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one  ligand  73  43  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_15R
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
 15R  OAA  O  O     0  -0.483  -10.0595   0.6682   1.2668
 15R  CBA  C  C     0   0.513   -8.8829   0.5708   0.9423
 15R  NAY  N  NH1   0  -0.649   -7.9424   1.4527   1.3164
 15R  CAV  C  CH2   0  -0.292   -6.6054   1.4870   0.7497
 15R  CBO  C  CH1   0  -0.099   -6.0536   0.0660   0.8144
 15R  CBJ  C  CR6   0   0.050   -7.0107  -0.8440   0.0595
 15R  CBG  C  CR6   0  -0.065   -8.3797  -0.5637   0.1195
 15R  CAJ  C  CR16  0  -0.297   -9.2949  -1.3607  -0.5554
 15R  CAH  C  CR16  0  -0.245   -8.8493  -2.4414  -1.2989
 15R  CAI  C  CR16  0  -0.299   -7.4958  -2.7348  -1.3393
 15R  CBF  C  CR6   0   0.080   -6.5664  -1.9540  -0.6567
 15R  CAP  C  CH2   0  -0.479   -5.1081  -2.3210  -0.6716
 15R  CAS  C  CH2   0  -0.377   -4.3733  -1.5863   0.4323
 15R  NBQ  N  NT    0  -0.485   -4.6845  -0.1652   0.3621
 15R  CBC  C  C     0   0.597   -3.8720   0.7543  -0.2144
 15R  OAC  O  O     0  -0.486   -4.1665   1.9360  -0.3110
 15R  CBN  C  CH1   0  -0.431   -2.5135   0.2777  -0.7153
 15R  CAR  C  CH2   0  -0.420   -1.4968   0.2581   0.4348
 15R  CAU  C  CH2   0  -0.315   -0.1241  -0.1760  -0.0654
 15R  CAQ  C  CH2   0  -0.409   -1.9891   1.1691  -1.8400
 15R  CAT  C  CH2   0  -0.328   -0.6120   0.6902  -2.2804
 15R  NBP  N  NT    0  -0.430    0.3128   0.6764  -1.1574
 15R  CBB  C  C     0   0.520    1.3081   1.5761  -1.0775
 15R  OAB  O  O     0  -0.481    1.5229   2.4343  -1.9213
 15R  CBH  C  CR6   0  -0.285    2.2321   1.4628   0.0988
 15R  CAO  C  CR16  0  -0.271    3.1718   0.4422   0.1786
 15R  CBE  C  CR6   0   0.538    2.2358   2.4328   1.0844
 15R  FAE  F  F     0  -0.304    1.3152   3.4083   1.0269
 15R  CAL  C  CR16  0  -0.396    3.1314   2.4091   2.1330
 15R  CAK  C  CR16  0  -0.292    4.0649   1.3838   2.1861
 15R  CBD  C  CR6   0   0.157    4.0970   0.3902   1.2142
 15R  CAW  C  CH2   0  -0.614    5.1095  -0.7154   1.2732
 15R  CBI  C  CR6   0   0.196    6.3508  -0.4525   0.4634
 15R  NAX  N  N     0  -0.222    6.4345   0.6575  -0.1743
 15R  NAZ  N  NR16  0  -0.509    7.5293   0.9058  -0.9015
 15R  CBK  C  CR6   0   0.511    8.6212   0.1113  -1.0774
 15R  OAD  O  O     0  -0.472    9.5588   0.4603  -1.7806
 15R  CBM  C  CR66  0  -0.055    8.5442  -1.1580  -0.3546
 15R  CBL  C  CR66  0   0.115    7.4095  -1.4408   0.4175
 15R  CAM  C  CR16  0  -0.333    7.3453  -2.6573   1.1082
 15R  CAF  C  CR16  0  -0.225    8.3872  -3.5572   1.0218
 15R  CAG  C  CR16  0  -0.246    9.5139  -3.2683   0.2482
 15R  CAN  C  CR16  0  -0.272    9.5932  -2.0743  -0.4369
 15R  H1   H  HCH2  0   0.252   -6.6336   1.8625  -0.2737
 15R  H2   H  HCH1  0   0.279   -6.0857  -0.2214   1.8746
 15R  H3   H  HCR6  0   0.261  -10.3508  -1.1315  -0.4995
 15R  H4   H  HCR6  0   0.261   -9.5548  -3.0621  -1.8349
 15R  H5   H  HCR6  0   0.259   -7.1496  -3.5945  -1.9012
 15R  H6   H  HCH2  0   0.263   -4.9919  -3.3990  -0.5426
 15R  H7   H  HCH2  0   0.258   -4.6655  -2.0730  -1.6416
 15R  H8   H  HCH2  0   0.275   -4.6967  -1.9542   1.4097
 15R  H9   H  HCH2  0   0.283   -3.3049  -1.7662   0.3862
 15R  H10  H  HCH1  0   0.264   -2.5929  -0.7345  -1.1237
 15R  H11  H  HCH2  0   0.247   -1.4257   1.2578   0.8738
 15R  H12  H  HCH2  0   0.258   -1.8054  -0.4198   1.2338
 15R  H13  H  HCH2  0   0.281    0.5941  -0.1557   0.7497
 15R  H14  H  HCH2  0   0.253   -0.1701  -1.2075  -0.4272
 15R  H15  H  HCH2  0   0.252   -2.6653   1.1432  -2.6967
 15R  H16  H  HCH2  0   0.239   -1.9204   2.2066  -1.5090
 15R  H17  H  HCH2  0   0.249   -0.6771  -0.3288  -2.6753
 15R  H18  H  HCH2  0   0.272   -0.2153   1.3225  -3.0700
 15R  H19  H  HCR6  0   0.269    3.1772  -0.3289  -0.5834
 15R  H20  H  HCR6  0   0.283    3.0984   3.1746   2.8967
 15R  H21  H  HCR6  0   0.265    4.7729   1.3606   3.0051
 15R  H22  H  HCH2  0   0.285    5.4017  -0.8968   2.3114
 15R  H23  H  HCH2  0   0.284    4.6590  -1.6500   0.9262
 15R  H24  H  HNR6  0   0.422    7.5157   1.7998  -1.3726
 15R  H25  H  HCR6  0   0.275    6.4833  -2.9005   1.7143
 15R  H26  H  HCR6  0   0.275    8.3307  -4.4948   1.5587
 15R  H27  H  HCR6  0   0.274   10.3237  -3.9827   0.1883
 15R  H28  H  HCR6  0   0.271   10.4616  -1.8415  -1.0380
 15R  H29  H  HNH1  0   0.404   -8.2526   2.2659   1.8269
 15R  H30  H  HCH2  0   0.277   -6.0145   2.1696   1.3514

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
 15R  OAA  CBA  double    1.224  0.020  1.224
 15R  CBA  NAY  single    1.343  0.020  1.343
 15R  CBA  CBG  single    1.489  0.020  1.489
 15R  NAY  CAV  single    1.453  0.020  1.453
 15R  CAJ  CBG  aromatic  1.389  0.020  1.389
 15R  CAJ  CAH  aromatic  1.385  0.020  1.385
 15R  CBG  CBJ  aromatic  1.399  0.020  1.399
 15R  CAV  CBO  single    1.526  0.020  1.526
 15R  CAH  CAI  aromatic  1.386  0.020  1.386
 15R  CBJ  CBO  single    1.521  0.020  1.521
 15R  CBJ  CBF  aromatic  1.394  0.020  1.394
 15R  CBO  NBQ  single    1.460  0.020  1.460
 15R  CAI  CBF  aromatic  1.393  0.020  1.393
 15R  CBF  CAP  single    1.504  0.020  1.504
 15R  CAS  NBQ  single    1.457  0.020  1.457
 15R  CAS  CAP  single    1.516  0.020  1.516
 15R  NBQ  CBC  single    1.356  0.020  1.356
 15R  CBC  OAC  double    1.222  0.020  1.222
 15R  CBC  CBN  single    1.524  0.020  1.524
 15R  CAR  CBN  single    1.535  0.020  1.535
 15R  CAR  CAU  single    1.524  0.020  1.524
 15R  CBN  CAQ  single    1.528  0.020  1.528
 15R  OAB  CBB  double    1.223  0.020  1.223
 15R  CAU  NBP  single    1.453  0.020  1.453
 15R  CAQ  CAT  single    1.523  0.020  1.523
 15R  CBB  NBP  single    1.344  0.020  1.344
 15R  CBB  CBH  single    1.500  0.020  1.500
 15R  NBP  CAT  single    1.455  0.020  1.455
 15R  CAO  CBH  aromatic  1.390  0.020  1.390
 15R  CAO  CBD  aromatic  1.390  0.020  1.390
 15R  CAW  CBD  single    1.500  0.020  1.500
 15R  CAW  CBI  single    1.505  0.020  1.505
 15R  CBH  CBE  aromatic  1.383  0.020  1.383
 15R  CAM  CAF  aromatic  1.379  0.020  1.379
 15R  CAM  CBL  aromatic  1.400  0.020  1.400
 15R  CAF  CAG  aromatic  1.397  0.020  1.397
 15R  CBD  CAK  aromatic  1.390  0.020  1.390
 15R  CBE  FAE  single    1.343  0.020  1.343
 15R  CBE  CAL  aromatic  1.379  0.020  1.379
 15R  CAK  CAL  aromatic  1.388  0.020  1.388
 15R  CBL  CBI  single    1.449  0.020  1.449
 15R  CBL  CBM  aromatic  1.401  0.020  1.401
 15R  CAG  CAN  aromatic  1.379  0.020  1.379
 15R  CBI  NAX  double    1.283  0.020  1.283
 15R  NAX  NAZ  single    1.338  0.020  1.338
 15R  CBM  CAN  aromatic  1.395  0.020  1.395
 15R  CBM  CBK  single    1.463  0.020  1.463
 15R  NAZ  CBK  single    1.362  0.020  1.362
 15R  CBK  OAD  double    1.223  0.020  1.223
 15R  CAV  H1   single    0.970  0.020  1.090
 15R  CBO  H2   single    0.970  0.020  1.090
 15R  CAJ  H3   single    0.930  0.020  1.080
 15R  CAH  H4   single    0.930  0.020  1.080
 15R  CAI  H5   single    0.930  0.020  1.080
 15R  CAP  H6   single    0.970  0.020  1.090
 15R  CAP  H7   single    0.970  0.020  1.090
 15R  CAS  H8   single    0.970  0.020  1.090
 15R  CAS  H9   single    0.970  0.020  1.090
 15R  CBN  H10  single    0.970  0.020  1.090
 15R  CAR  H11  single    0.970  0.020  1.090
 15R  CAR  H12  single    0.970  0.020  1.090
 15R  CAU  H13  single    0.970  0.020  1.090
 15R  CAU  H14  single    0.970  0.020  1.090
 15R  CAQ  H15  single    0.970  0.020  1.090
 15R  CAQ  H16  single    0.970  0.020  1.090
 15R  CAT  H17  single    0.970  0.020  1.090
 15R  CAT  H18  single    0.970  0.020  1.090
 15R  CAO  H19  single    0.930  0.020  1.080
 15R  CAL  H20  single    0.930  0.020  1.080
 15R  CAK  H21  single    0.930  0.020  1.080
 15R  CAW  H22  single    0.970  0.020  1.090
 15R  CAW  H23  single    0.970  0.020  1.090
 15R  NAZ  H24  single    0.860  0.020  1.020
 15R  CAM  H25  single    0.930  0.020  1.080
 15R  CAF  H26  single    0.930  0.020  1.080
 15R  CAG  H27  single    0.930  0.020  1.080
 15R  CAN  H28  single    0.930  0.020  1.080
 15R  NAY  H29  single    0.860  0.020  1.020
 15R  CAV  H30  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
 15R  CBG  CBA  NAY  114.69  3.000
 15R  CBG  CBA  OAA  122.13  3.000
 15R  NAY  CBA  OAA  123.17  3.000
 15R  H29  NAY  CAV  117.47  3.000
 15R  H29  NAY  CBA  117.06  3.000
 15R  CAV  NAY  CBA  123.48  3.000
 15R  H30  CAV  H1   108.54  3.000
 15R  H30  CAV  CBO  111.44  3.000
 15R  H1   CAV  CBO  111.70  3.000
 15R  H30  CAV  NAY  107.45  3.000
 15R  H1   CAV  NAY  110.52  3.000
 15R  CBO  CAV  NAY  107.12  3.000
 15R  H2   CBO  NBQ  106.54  3.000
 15R  H2   CBO  CBJ  107.69  3.000
 15R  NBQ  CBO  CBJ  109.97  3.000
 15R  H2   CBO  CAV  105.90  3.000
 15R  NBQ  CBO  CAV  118.26  3.000
 15R  CBJ  CBO  CAV  107.97  3.000
 15R  CBF  CBJ  CBG  119.58  3.000
 15R  CBF  CBJ  CBO  122.06  3.000
 15R  CBG  CBJ  CBO  118.34  3.000
 15R  CAJ  CBG  CBJ  120.61  3.000
 15R  CBJ  CBG  CBA  120.47  3.000
 15R  CAJ  CBG  CBA  118.89  3.000
 15R  H3   CAJ  CAH  120.46  3.000
 15R  H3   CAJ  CBG  119.77  3.000
 15R  CAH  CAJ  CBG  119.77  3.000
 15R  H4   CAH  CAI  120.07  3.000
 15R  H4   CAH  CAJ  120.25  3.000
 15R  CAI  CAH  CAJ  119.67  3.000
 15R  H5   CAI  CBF  119.06  3.000
 15R  H5   CAI  CAH  119.68  3.000
 15R  CBF  CAI  CAH  121.26  3.000
 15R  CAP  CBF  CAI  120.36  3.000
 15R  CAP  CBF  CBJ  120.57  3.000
 15R  CAI  CBF  CBJ  119.05  3.000
 15R  H7   CAP  H6   106.58  3.000
 15R  H7   CAP  CAS  109.85  3.000
 15R  H6   CAP  CAS  109.93  3.000
 15R  H7   CAP  CBF  110.22  3.000
 15R  H6   CAP  CBF  110.06  3.000
 15R  CAS  CAP  CBF  110.15  3.000
 15R  H9   CAS  H8   105.88  3.000
 15R  H9   CAS  NBQ  111.73  3.000
 15R  H8   CAS  NBQ  107.95  3.000
 15R  H9   CAS  CAP  111.48  3.000
 15R  H8   CAS  CAP  110.16  3.000
 15R  NBQ  CAS  CAP  109.53  3.000
 15R  CBC  NBQ  CAS  123.66  3.000
 15R  CBC  NBQ  CBO  125.89  3.000
 15R  CAS  NBQ  CBO  109.87  3.000
 15R  CBN  CBC  OAC  119.43  3.000
 15R  CBN  CBC  NBQ  117.50  3.000
 15R  OAC  CBC  NBQ  123.04  3.000
 15R  H10  CBN  CAQ  106.84  3.000
 15R  H10  CBN  CAR  108.41  3.000
 15R  CAQ  CBN  CAR  109.36  3.000
 15R  H10  CBN  CBC  110.32  3.000
 15R  CAQ  CBN  CBC  111.43  3.000
 15R  CAR  CBN  CBC  110.37  3.000
 15R  H12  CAR  H11  106.97  3.000
 15R  H12  CAR  CAU  108.53  3.000
 15R  H11  CAR  CAU  109.47  3.000
 15R  H12  CAR  CBN  111.64  3.000
 15R  H11  CAR  CBN  109.39  3.000
 15R  CAU  CAR  CBN  110.75  3.000
 15R  H14  CAU  H13  107.07  3.000
 15R  H14  CAU  NBP  108.50  3.000
 15R  H13  CAU  NBP  110.74  3.000
 15R  H14  CAU  CAR  109.83  3.000
 15R  H13  CAU  CAR  110.11  3.000
 15R  NBP  CAU  CAR  110.52  3.000
 15R  H16  CAQ  H15  107.43  3.000
 15R  H16  CAQ  CAT  109.25  3.000
 15R  H15  CAQ  CAT  109.01  3.000
 15R  H16  CAQ  CBN  110.67  3.000
 15R  H15  CAQ  CBN  110.56  3.000
 15R  CAT  CAQ  CBN  109.86  3.000
 15R  H18  CAT  H17  107.53  3.000
 15R  H18  CAT  NBP  109.53  3.000
 15R  H17  CAT  NBP  107.90  3.000
 15R  H18  CAT  CAQ  110.93  3.000
 15R  H17  CAT  CAQ  110.07  3.000
 15R  NBP  CAT  CAQ  110.77  3.000
 15R  CBB  NBP  CAT  120.68  3.000
 15R  CAT  NBP  CAU  113.24  3.000
 15R  CBB  NBP  CAU  124.81  3.000
 15R  CBH  CBB  OAB  119.08  3.000
 15R  CBH  CBB  NBP  116.89  3.000
 15R  OAB  CBB  NBP  123.98  3.000
 15R  CBE  CBH  CAO  118.20  3.000
 15R  CBE  CBH  CBB  120.49  3.000
 15R  CAO  CBH  CBB  121.14  3.000
 15R  H19  CAO  CBD  119.60  3.000
 15R  H19  CAO  CBH  119.04  3.000
 15R  CBD  CAO  CBH  121.36  3.000
 15R  CAL  CBE  FAE  119.36  3.000
 15R  CAL  CBE  CBH  122.11  3.000
 15R  FAE  CBE  CBH  118.51  3.000
 15R  H20  CAL  CAK  121.09  3.000
 15R  H20  CAL  CBE  120.31  3.000
 15R  CAK  CAL  CBE  118.60  3.000
 15R  H21  CAK  CBD  119.90  3.000
 15R  H21  CAK  CAL  118.98  3.000
 15R  CBD  CAK  CAL  121.12  3.000
 15R  CAW  CBD  CAK  120.97  3.000
 15R  CAK  CBD  CAO  118.61  3.000
 15R  CAW  CBD  CAO  120.41  3.000
 15R  H23  CAW  H22  105.63  3.000
 15R  H23  CAW  CBI  108.55  3.000
 15R  H22  CAW  CBI  108.63  3.000
 15R  H23  CAW  CBD  109.83  3.000
 15R  H22  CAW  CBD  109.87  3.000
 15R  CBI  CAW  CBD  114.00  3.000
 15R  CBL  CBI  NAX  121.79  3.000
 15R  NAX  CBI  CAW  118.18  3.000
 15R  CBL  CBI  CAW  120.03  3.000
 15R  NAZ  NAX  CBI  118.96  3.000
 15R  H24  NAZ  CBK  117.82  3.000
 15R  H24  NAZ  NAX  113.99  3.000
 15R  CBK  NAZ  NAX  128.19  3.000
 15R  CBM  CBK  OAD  124.90  3.000
 15R  OAD  CBK  NAZ  121.50  3.000
 15R  CBM  CBK  NAZ  113.60  3.000
 15R  CAN  CBM  CBL  120.58  3.000
 15R  CAN  CBM  CBK  120.08  3.000
 15R  CBL  CBM  CBK  119.34  3.000
 15R  CAM  CBL  CBM  118.96  3.000
 15R  CBM  CBL  CBI  118.13  3.000
 15R  CAM  CBL  CBI  122.91  3.000
 15R  H25  CAM  CAF  119.37  3.000
 15R  H25  CAM  CBL  120.56  3.000
 15R  CAF  CAM  CBL  120.08  3.000
 15R  H26  CAF  CAG  119.74  3.000
 15R  H26  CAF  CAM  119.66  3.000
 15R  CAG  CAF  CAM  120.60  3.000
 15R  H27  CAG  CAN  120.08  3.000
 15R  H27  CAG  CAF  119.87  3.000
 15R  CAN  CAG  CAF  120.04  3.000
 15R  H28  CAN  CAG  120.58  3.000
 15R  H28  CAN  CBM  119.67  3.000
 15R  CAG  CAN  CBM  119.74  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
 15R  CONST_01  CAH  CAJ  CBG  CBJ     0.00   0.0  0
 15R  CONST_02  CAH  CAI  CBF  CBJ     0.00   0.0  0
 15R  CONST_03  CAI  CAH  CAJ  CBG     0.00   0.0  0
 15R  CONST_04  CAI  CBF  CBJ  CBG     0.00   0.0  0
 15R  CONST_05  CBF  CBJ  CBG  CAJ     0.00   0.0  0
 15R  CONST_06  CBF  CAI  CAH  CAJ     0.00   0.0  0
 15R  CONST_07  CAK  CBD  CAO  CBH     0.00   0.0  0
 15R  CONST_08  CAK  CAL  CBE  CBH     0.00   0.0  0
 15R  CONST_09  CAL  CBE  CBH  CAO     0.00   0.0  0
 15R  CONST_10  CAL  CAK  CBD  CAO     0.00   0.0  0
 15R  CONST_11  CBD  CAO  CBH  CBE     0.00   0.0  0
 15R  CONST_12  CBD  CAK  CAL  CBE     0.00   0.0  0
 15R  CONST_13  CAF  CAM  CBL  CBM     0.00   0.0  0
 15R  CONST_14  CAF  CAG  CAN  CBM     0.00   0.0  0
 15R  CONST_15  CAG  CAF  CAM  CBL     0.00   0.0  0
 15R  CONST_16  CAG  CAN  CBM  CBL     0.00   0.0  0
 15R  CONST_17  CAN  CAG  CAF  CAM     0.00   0.0  0
 15R  CONST_18  CAN  CBM  CBL  CAM     0.00   0.0  0
 15R  CONST_19  CBG  CBA  NAY  CAV     0.00   0.0  0
 15R  CONST_20  CBM  CBK  NAZ  NAX     0.00   0.0  0
 15R  CONST_21  CBD  CAO  CBH  CBB   180.00   0.0  0
 15R  CONST_22  CAL  CBE  CBH  CBB   180.00   0.0  0
 15R  CONST_23  CAW  CBD  CAO  CBH   180.00   0.0  0
 15R  CONST_24  FAE  CBE  CBH  CAO   180.00   0.0  0
 15R  CONST_25  CAK  CAL  CBE  FAE   180.00   0.0  0
 15R  CONST_26  CAW  CBD  CAK  CAL   180.00   0.0  0
 15R  CONST_27  CBN  CBC  NBQ  CBO   180.00   0.0  0
 15R  CONST_28  CBN  CBC  NBQ  CAS     0.00   0.0  0
 15R  CONST_30  CBH  CBB  NBP  CAT   180.00   0.0  0
 15R  CONST_31  CAV  NAY  CBA  OAA   180.00   0.0  0
 15R  CONST_32  OAD  CBK  NAZ  NAX   180.00   0.0  0
 15R  CONST_33  H3   CAJ  CBG  CBA     0.00   0.0  0
 15R  CONST_34  H5   CAI  CBF  CBJ   180.00   0.0  0
 15R  CONST_35  H4   CAH  CAJ  CBG   180.00   0.0  0
 15R  CONST_36  H20  CAL  CBE  CBH   180.00   0.0  0
 15R  CONST_37  H21  CAK  CBD  CAO   180.00   0.0  0
 15R  CONST_38  H19  CAO  CBH  CBE   180.00   0.0  0
 15R  CONST_39  H25  CAM  CBL  CBI     0.00   0.0  0
 15R  CONST_40  H28  CAN  CBM  CBK     0.00   0.0  0
 15R  CONST_41  H27  CAG  CAN  CBM   180.00   0.0  0
 15R  CONST_42  H26  CAF  CAM  CBL   180.00   0.0  0
 15R  CONST_43  H29  NAY  CBA  CBG   180.00   0.0  0
 15R  CONST_44  H24  NAZ  CBK  CBM   180.00   0.0  0
 15R  CONST_45  OAC  CBC  NBQ  CBO     0.00   0.0  0
 15R  CONST_46  OAC  CBC  NBQ  CAS   180.00   0.0  0
 15R  CONST_47  OAB  CBB  NBP  CAU   180.00   0.0  0
 15R  CONST_48  OAB  CBB  NBP  CAT     0.00   0.0  0
 15R  Var_01    CBO  CAV  NAY  CBA   -50.31  30.0  1
 15R  Var_02    CAJ  CBG  CBA  NAY  -166.15  30.0  1
 15R  Var_03    CAP  CAS  NBQ  CBO    72.56  30.0  1
 15R  Var_04    CAS  CAP  CBF  CBJ    14.97  30.0  1
 15R  Var_05    NBQ  CAS  CAP  CBF   -50.74  30.0  1
 15R  Var_06    NBP  CAU  CAR  CBN    55.53  30.0  1
 15R  Var_07    NBP  CAT  CAQ  CBN   -57.23  30.0  1
 15R  Var_08    CAT  NBP  CAU  CAR   -57.67  30.0  1
 15R  Var_09    CAQ  CAT  NBP  CAU    58.82  30.0  1
 15R  Var_10    CAO  CBH  CBB  NBP    73.15  30.0  2
 15R  Var_11    CBI  CAW  CBD  CAO    85.32  30.0  1
 15R  Var_12    CBL  CBI  CAW  CBD  -179.41  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
 15R  chir_01  CBO  CAV  CBJ  NBQ  negativ
 15R  chir_02  CBN  CAQ  CAR  CBC  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
 15R  plan-1  CBB  0.020
 15R  plan-1  CBH  0.020
 15R  plan-1  CAO  0.020
 15R  plan-1  CBE  0.020
 15R  plan-1  FAE  0.020
 15R  plan-1  CAL  0.020
 15R  plan-1  CAK  0.020
 15R  plan-1  CBD  0.020
 15R  plan-1  CAW  0.020
 15R  plan-1  H19  0.020
 15R  plan-1  H20  0.020
 15R  plan-1  H21  0.020
 15R  plan-2  CBA  0.020
 15R  plan-2  CBO  0.020
 15R  plan-2  CBJ  0.020
 15R  plan-2  CBG  0.020
 15R  plan-2  CAJ  0.020
 15R  plan-2  CAH  0.020
 15R  plan-2  CAI  0.020
 15R  plan-2  CBF  0.020
 15R  plan-2  CAP  0.020
 15R  plan-2  H3   0.020
 15R  plan-2  H4   0.020
 15R  plan-2  H5   0.020
 15R  plan-3  CAW  0.020
 15R  plan-3  CBI  0.020
 15R  plan-3  NAX  0.020
 15R  plan-3  NAZ  0.020
 15R  plan-3  CBK  0.020
 15R  plan-3  OAD  0.020
 15R  plan-3  CBM  0.020
 15R  plan-3  CBL  0.020
 15R  plan-3  CAM  0.020
 15R  plan-3  CAF  0.020
 15R  plan-3  CAG  0.020
 15R  plan-3  CAN  0.020
 15R  plan-3  H24  0.020
 15R  plan-3  H25  0.020
 15R  plan-3  H26  0.020
 15R  plan-3  H27  0.020
 15R  plan-3  H28  0.020
 15R  plan-4  CBO  0.020
 15R  plan-4  CAS  0.020
 15R  plan-4  NBQ  0.020
 15R  plan-4  CBC  0.020
 15R  plan-4  OAC  0.020
 15R  plan-4  CBN  0.020
 15R  plan-5  CAU  0.020
 15R  plan-5  CAT  0.020
 15R  plan-5  NBP  0.020
 15R  plan-5  CBB  0.020
 15R  plan-5  OAB  0.020
 15R  plan-5  CBH  0.020
 15R  plan-6  OAA  0.020
 15R  plan-6  CBA  0.020
 15R  plan-6  NAY  0.020
 15R  plan-6  CAV  0.020
 15R  plan-6  CBG  0.020
 15R  plan-6  H29  0.020

