# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 17:26:51 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(Cl)cc1N2CCN(CC2)c3ccc(c(F)c3)C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6
#
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
 J5Y  J5Y  Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide  ligand  76  44  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J5Y
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
 J5Y  C     C   CH3   0  -0.741    7.7300   0.6672  -2.0072
 J5Y  F     F   F     0  -0.300   -0.6188   2.7329   1.8573
 J5Y  N     N   NT    0  -0.509    6.2019   0.5073   0.4323
 J5Y  O     O   O     0  -0.480   -2.9506   1.1618   1.6895
 J5Y  CL    CL  CL    0  -0.139   10.3673  -0.3393   3.3103
 J5Y  C1    C   CR6   0   0.079    8.3532   0.3617  -0.6776
 J5Y  N1    N   NT    0  -0.526    3.3629   0.4928   0.5873
 J5Y  C2    C   CR16  0  -0.312    9.7268   0.1708  -0.5855
 J5Y  N2    N   NH1   0  -0.640   -2.9787   0.3835  -0.4157
 J5Y  C3    C   CR16  0  -0.225   10.3693  -0.0493   0.6248
 J5Y  N3    N   NR15  0  -0.687   -3.0756  -3.4180  -2.6709
 J5Y  C4    C   CR6   0  -0.053    9.6012  -0.0775   1.7733
 J5Y  C5    C   CR16  0  -0.268    8.2275   0.0891   1.7262
 J5Y  N5    N   N     0  -0.417   -8.9695   4.7556   1.1320
 J5Y  C6    C   CR6   0   0.281    7.5903   0.3079   0.5036
 J5Y  C7    C   CH2   0  -0.317    5.5293   0.9910   1.6175
 J5Y  C8    C   CH2   0  -0.305    4.1477   1.5101   1.2616
 J5Y  C9    C   CH2   0  -0.305    4.0547  -0.1111  -0.5423
 J5Y  C10   C   CH2   0  -0.315    5.4391  -0.5844  -0.1510
 J5Y  C11   C   CR6   0   0.427    1.9927   0.5931   0.5723
 J5Y  C12   C   CR16  0  -0.351    1.1895  -0.3737  -0.0659
 J5Y  C13   C   CR16  0  -0.248   -0.1843  -0.2871  -0.0366
 J5Y  C14   C   CR6   0  -0.304   -0.8584   0.7447   0.6230
 J5Y  C15   C   C     0   0.552   -2.3387   0.7988   0.6953
 J5Y  C16   C   CH1   0  -0.200   -4.4086   0.3097  -0.4645
 J5Y  C17   C   CH2   0  -0.582   -4.8520  -0.3083  -1.8027
 J5Y  C18   C   CR5   0   0.021   -4.3224  -1.6892  -1.9839
 J5Y  C19   C   CR15  0  -0.086   -3.3162  -2.0826  -2.8214
 J5Y  C20   C   CR56  0   0.357   -3.9213  -3.9266  -1.7290
 J5Y  C21   C   CR16  0  -0.304   -4.0556  -5.2247  -1.2385
 J5Y  C22   C   CR16  0  -0.283   -5.0188  -5.4446  -0.2726
 J5Y  C23   C   CR16  0  -0.267   -5.8355  -4.4016   0.1956
 J5Y  C24   C   CR16  0  -0.378   -5.6992  -3.1172  -0.2932
 J5Y  C25   C   CR56  0   0.036   -4.7285  -2.8628  -1.2691
 J5Y  C26   C   C     0   0.557   -5.0243   1.7017  -0.3255
 J5Y  C27   C   CR6   0   0.469   -7.0838   2.7549   0.5706
 J5Y  C28   C   CR16  0  -0.377   -6.8588   4.0796   0.1960
 J5Y  C29   C   CR16  0  -0.069   -7.8314   5.0189   0.5027
 J5Y  C30   C   CR16  0  -0.062   -9.1721   3.4900   1.4862
 J5Y  C31   C   CR16  0  -0.419   -8.2787   2.4680   1.2345
 J5Y  C32   C   CR6   0   0.588   -0.0519   1.6886   1.2420
 J5Y  C33   C   CR16  0  -0.542    1.3246   1.6486   1.2163
 J5Y  H     H   HCH3  0   0.248    7.3617  -0.2315  -2.5070
 J5Y  HA    H   HCH3  0   0.247    6.8838   1.3456  -1.8984
 J5Y  HB    H   HCH3  0   0.254    8.4575   1.1267  -2.6753
 J5Y  H2    H   HCR6  0   0.258   10.3250   0.2201  -1.4874
 J5Y  HN2   H   HNH1  0   0.404   -2.4605   0.2387  -1.2671
 J5Y  H3    H   HCR6  0   0.273   11.4422  -0.1753   0.6647
 J5Y  HN3   H   HNR5  0   0.410   -2.3870  -3.9414  -3.1847
 J5Y  HN4   H   HNH1  0   0.419   -6.5101   0.8164   0.7239
 J5Y  H5    H   HCR6  0   0.282    7.6542   0.0398   2.6421
 J5Y  H7    H   HCH2  0   0.220    5.4206   0.2097   2.3852
 J5Y  H7A   H   HCH2  0   0.264    6.0978   1.8120   2.0560
 J5Y  H8    H   HCH2  0   0.233    4.2350   2.4172   0.6485
 J5Y  H8A   H   HCH2  0   0.263    3.6645   1.7866   2.1972
 J5Y  H9    H   HCH2  0   0.266    3.5056  -0.9728  -0.9108
 J5Y  H9A   H   HCH2  0   0.234    4.1346   0.6091  -1.3675
 J5Y  H10   H   HCH2  0   0.264    5.9350  -0.9621  -1.0428
 J5Y  H10A  H   HCH2  0   0.231    5.3584  -1.4228   0.5573
 J5Y  H12   H   HCR6  0   0.274    1.6304  -1.2243  -0.5628
 J5Y  H13   H   HCR6  0   0.265   -0.7510  -1.0769  -0.5147
 J5Y  H16   H   HCH1  0   0.283   -4.7627  -0.3280   0.3522
 J5Y  H17   H   HCH2  0   0.276   -5.9445  -0.3067  -1.8348
 J5Y  H17A  H   HCH2  0   0.276   -4.5179   0.3356  -2.6206
 J5Y  H19   H   HCR5  0   0.289   -2.7485  -1.4980  -3.5291
 J5Y  H21   H   HCR6  0   0.260   -3.4287  -6.0307  -1.5984
 J5Y  H22   H   HCR6  0   0.250   -5.1473  -6.4406   0.1309
 J5Y  H23   H   HCR6  0   0.248   -6.5824  -4.6108   0.9505
 J5Y  H24   H   HCR6  0   0.237   -6.3405  -2.3237   0.0721
 J5Y  H28   H   HCR6  0   0.291   -5.9635   4.3916  -0.3140
 J5Y  H29   H   HCR6  0   0.266   -7.6656   6.0517   0.2160
 J5Y  H30   H   HCR6  0   0.268  -10.1000   3.2698   2.0024
 J5Y  H31   H   HCR6  0   0.285   -8.5117   1.4584   1.5486
 J5Y  H33   H   HCR6  0   0.291    1.8557   2.4634   1.6861
 J5Y  N4    N   NH1   0  -0.742   -6.2110   1.7013   0.3407
 J5Y  O1    O   O     0  -0.442   -4.5127   2.6821  -0.8205

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
 J5Y  C    C1    single    1.500  0.020  1.500
 J5Y  F    C32   single    1.338  0.020  1.338
 J5Y  N    C6    single    1.404  0.020  1.404
 J5Y  N    C7    single    1.446  0.020  1.446
 J5Y  N    C10   single    1.454  0.020  1.454
 J5Y  O    C15   double    1.223  0.020  1.223
 J5Y  CL   C4    single    1.737  0.020  1.737
 J5Y  C1   C2    aromatic  1.390  0.020  1.390
 J5Y  C1   C6    aromatic  1.407  0.020  1.407
 J5Y  N1   C8    single    1.451  0.020  1.451
 J5Y  N1   C9    single    1.456  0.020  1.456
 J5Y  N1   C11   single    1.374  0.020  1.374
 J5Y  O1   C26   double    1.212  0.020  1.212
 J5Y  C2   C3    aromatic  1.388  0.020  1.388
 J5Y  N2   C15   single    1.348  0.020  1.348
 J5Y  N2   C16   single    1.433  0.020  1.433
 J5Y  C3   C4    aromatic  1.382  0.020  1.382
 J5Y  N3   C19   aromatic  1.365  0.020  1.365
 J5Y  N3   C20   aromatic  1.364  0.020  1.364
 J5Y  C4   C5    aromatic  1.385  0.020  1.385
 J5Y  N4   C26   single    1.361  0.020  1.361
 J5Y  N4   C27   single    1.387  0.020  1.387
 J5Y  C5   C6    aromatic  1.396  0.020  1.396
 J5Y  N5   C29   aromatic  1.327  0.020  1.327
 J5Y  N5   C30   aromatic  1.330  0.020  1.330
 J5Y  C7   C8    single    1.518  0.020  1.518
 J5Y  C9   C10   single    1.514  0.020  1.514
 J5Y  C11  C12   aromatic  1.410  0.020  1.410
 J5Y  C11  C33   aromatic  1.405  0.020  1.405
 J5Y  C12  C13   aromatic  1.377  0.020  1.377
 J5Y  C13  C14   aromatic  1.398  0.020  1.398
 J5Y  C14  C15   single    1.483  0.020  1.483
 J5Y  C14  C32   aromatic  1.387  0.020  1.387
 J5Y  C16  C17   single    1.539  0.020  1.539
 J5Y  C16  C26   single    1.528  0.020  1.528
 J5Y  C17  C18   single    1.490  0.020  1.490
 J5Y  C18  C19   aromatic  1.367  0.020  1.367
 J5Y  C18  C25   aromatic  1.433  0.020  1.433
 J5Y  C20  C21   aromatic  1.394  0.020  1.394
 J5Y  C20  C25   aromatic  1.412  0.020  1.412
 J5Y  C21  C22   aromatic  1.382  0.020  1.382
 J5Y  C22  C23   aromatic  1.405  0.020  1.405
 J5Y  C23  C24   aromatic  1.381  0.020  1.381
 J5Y  C24  C25   aromatic  1.400  0.020  1.400
 J5Y  C27  C28   aromatic  1.395  0.020  1.395
 J5Y  C27  C31   aromatic  1.397  0.020  1.397
 J5Y  C28  C29   aromatic  1.386  0.020  1.386
 J5Y  C30  C31   aromatic  1.381  0.020  1.381
 J5Y  C32  C33   aromatic  1.377  0.020  1.377
 J5Y  C    H     single    0.970  0.020  1.090
 J5Y  C    HA    single    0.970  0.020  1.090
 J5Y  C    HB    single    0.970  0.020  1.090
 J5Y  C2   H2    single    0.930  0.020  1.080
 J5Y  N2   HN2   single    0.860  0.020  1.020
 J5Y  C3   H3    single    0.930  0.020  1.080
 J5Y  N3   HN3   single    0.860  0.020  1.020
 J5Y  N4   HN4   single    0.860  0.020  1.020
 J5Y  C5   H5    single    0.930  0.020  1.080
 J5Y  C7   H7    single    0.970  0.020  1.090
 J5Y  C7   H7A   single    0.970  0.020  1.090
 J5Y  C8   H8    single    0.970  0.020  1.090
 J5Y  C8   H8A   single    0.970  0.020  1.090
 J5Y  C9   H9    single    0.970  0.020  1.090
 J5Y  C9   H9A   single    0.970  0.020  1.090
 J5Y  C10  H10   single    0.970  0.020  1.090
 J5Y  C10  H10A  single    0.970  0.020  1.090
 J5Y  C12  H12   single    0.930  0.020  1.080
 J5Y  C13  H13   single    0.930  0.020  1.080
 J5Y  C16  H16   single    0.970  0.020  1.090
 J5Y  C17  H17   single    0.970  0.020  1.090
 J5Y  C17  H17A  single    0.970  0.020  1.090
 J5Y  C19  H19   single    0.930  0.020  1.080
 J5Y  C21  H21   single    0.930  0.020  1.080
 J5Y  C22  H22   single    0.930  0.020  1.080
 J5Y  C23  H23   single    0.930  0.020  1.080
 J5Y  C24  H24   single    0.930  0.020  1.080
 J5Y  C28  H28   single    0.930  0.020  1.080
 J5Y  C29  H29   single    0.930  0.020  1.080
 J5Y  C30  H30   single    0.930  0.020  1.080
 J5Y  C31  H31   single    0.930  0.020  1.080
 J5Y  C33  H33   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
 J5Y  HB    C    HA   108.49  3.000
 J5Y  HB    C    H    106.95  3.000
 J5Y  HA    C    H    107.22  3.000
 J5Y  HB    C    C1   110.62  3.000
 J5Y  HA    C    C1   111.15  3.000
 J5Y  H     C    C1   112.22  3.000
 J5Y  C10   N    C7   109.63  3.000
 J5Y  C10   N    C6   115.62  3.000
 J5Y  C7    N    C6   117.76  3.000
 J5Y  C6    C1   C2   118.35  3.000
 J5Y  C6    C1   C    121.78  3.000
 J5Y  C2    C1   C    119.83  3.000
 J5Y  C11   N1   C9   119.72  3.000
 J5Y  C11   N1   C8   119.56  3.000
 J5Y  C9    N1   C8   113.23  3.000
 J5Y  H2    C2   C3   118.53  3.000
 J5Y  H2    C2   C1   118.96  3.000
 J5Y  C3    C2   C1   122.49  3.000
 J5Y  HN2   N2   C16  118.51  3.000
 J5Y  HN2   N2   C15  119.79  3.000
 J5Y  C16   N2   C15  121.19  3.000
 J5Y  H3    C3   C4   121.23  3.000
 J5Y  H3    C3   C2   120.68  3.000
 J5Y  C4    C3   C2   118.08  3.000
 J5Y  HN3   N3   C20  125.66  3.000
 J5Y  HN3   N3   C19  124.97  3.000
 J5Y  C20   N3   C19  109.36  3.000
 J5Y  C5    C4   C3   121.38  3.000
 J5Y  C5    C4   CL   119.07  3.000
 J5Y  C3    C4   CL   119.56  3.000
 J5Y  H5    C5   C6   120.45  3.000
 J5Y  H5    C5   C4   119.44  3.000
 J5Y  C6    C5   C4   120.11  3.000
 J5Y  C30   N5   C29  116.48  3.000
 J5Y  C5    C6   C1   119.58  3.000
 J5Y  C5    C6   N    121.20  3.000
 J5Y  C1    C6   N    119.20  3.000
 J5Y  H7A   C7   H7   107.78  3.000
 J5Y  H7A   C7   C8   108.13  3.000
 J5Y  H7    C7   C8   108.44  3.000
 J5Y  H7A   C7   N    109.81  3.000
 J5Y  H7    C7   N    112.34  3.000
 J5Y  C8    C7   N    110.22  3.000
 J5Y  H8A   C8   H8   107.77  3.000
 J5Y  H8A   C8   C7   106.82  3.000
 J5Y  H8    C8   C7   109.93  3.000
 J5Y  H8A   C8   N1   109.71  3.000
 J5Y  H8    C8   N1   111.26  3.000
 J5Y  C7    C8   N1   111.19  3.000
 J5Y  H9A   C9   H9   107.59  3.000
 J5Y  H9A   C9   C10  109.43  3.000
 J5Y  H9    C9   C10  107.57  3.000
 J5Y  H9A   C9   N1   110.21  3.000
 J5Y  H9    C9   N1   110.62  3.000
 J5Y  C10   C9   N1   111.32  3.000
 J5Y  H10A  C10  H10  107.25  3.000
 J5Y  H10A  C10  C9   109.71  3.000
 J5Y  H10   C10  C9   108.26  3.000
 J5Y  H10A  C10  N    110.63  3.000
 J5Y  H10   C10  N    110.51  3.000
 J5Y  C9    C10  N    110.40  3.000
 J5Y  C33   C11  C12  116.85  3.000
 J5Y  C33   C11  N1   121.59  3.000
 J5Y  C12   C11  N1   121.54  3.000
 J5Y  H12   C12  C13  117.84  3.000
 J5Y  H12   C12  C11  121.08  3.000
 J5Y  C13   C12  C11  121.04  3.000
 J5Y  H13   C13  C14  119.61  3.000
 J5Y  H13   C13  C12  117.82  3.000
 J5Y  C14   C13  C12  122.53  3.000
 J5Y  C32   C14  C15  122.26  3.000
 J5Y  C32   C14  C13  115.62  3.000
 J5Y  C15   C14  C13  122.09  3.000
 J5Y  C14   C15  N2   115.00  3.000
 J5Y  C14   C15  O    123.37  3.000
 J5Y  N2    C15  O    121.62  3.000
 J5Y  H16   C16  C26  109.41  3.000
 J5Y  H16   C16  C17  108.75  3.000
 J5Y  C26   C16  C17  109.19  3.000
 J5Y  H16   C16  N2   109.10  3.000
 J5Y  C26   C16  N2   110.62  3.000
 J5Y  C17   C16  N2   109.74  3.000
 J5Y  H17A  C17  H17  106.42  3.000
 J5Y  H17A  C17  C18  110.26  3.000
 J5Y  H17   C17  C18  110.67  3.000
 J5Y  H17A  C17  C16  109.02  3.000
 J5Y  H17   C17  C16  108.24  3.000
 J5Y  C18   C17  C16  112.05  3.000
 J5Y  C25   C18  C19  106.17  3.000
 J5Y  C25   C18  C17  126.70  3.000
 J5Y  C19   C18  C17  127.07  3.000
 J5Y  H19   C19  C18  129.28  3.000
 J5Y  H19   C19  N3   120.62  3.000
 J5Y  C18   C19  N3   110.10  3.000
 J5Y  C25   C20  C21  122.12  3.000
 J5Y  C25   C20  N3   107.36  3.000
 J5Y  C21   C20  N3   130.52  3.000
 J5Y  H21   C21  C22  121.17  3.000
 J5Y  H21   C21  C20  121.36  3.000
 J5Y  C22   C21  C20  117.47  3.000
 J5Y  H22   C22  C23  119.33  3.000
 J5Y  H22   C22  C21  119.33  3.000
 J5Y  C23   C22  C21  121.34  3.000
 J5Y  H23   C23  C24  119.66  3.000
 J5Y  H23   C23  C22  119.34  3.000
 J5Y  C24   C23  C22  121.00  3.000
 J5Y  H24   C24  C25  120.82  3.000
 J5Y  H24   C24  C23  120.22  3.000
 J5Y  C25   C24  C23  118.96  3.000
 J5Y  C24   C25  C20  119.11  3.000
 J5Y  C24   C25  C18  133.88  3.000
 J5Y  C20   C25  C18  107.01  3.000
 J5Y  C16   C26  N4   113.30  3.000
 J5Y  C16   C26  O1   121.99  3.000
 J5Y  N4    C26  O1   124.64  3.000
 J5Y  C31   C27  C28  117.43  3.000
 J5Y  C31   C27  N4   117.45  3.000
 J5Y  C28   C27  N4   125.12  3.000
 J5Y  H28   C28  C29  119.46  3.000
 J5Y  H28   C28  C27  122.45  3.000
 J5Y  C29   C28  C27  118.09  3.000
 J5Y  H29   C29  C28  118.65  3.000
 J5Y  H29   C29  N5   116.45  3.000
 J5Y  C28   C29  N5   124.90  3.000
 J5Y  H30   C30  C31  119.35  3.000
 J5Y  H30   C30  N5   116.77  3.000
 J5Y  C31   C30  N5   123.87  3.000
 J5Y  H31   C31  C30  119.88  3.000
 J5Y  H31   C31  C27  120.90  3.000
 J5Y  C30   C31  C27  119.22  3.000
 J5Y  C33   C32  C14  123.57  3.000
 J5Y  C33   C32  F    117.04  3.000
 J5Y  C14   C32  F    119.33  3.000
 J5Y  H33   C33  C32  117.48  3.000
 J5Y  H33   C33  C11  122.15  3.000
 J5Y  C32   C33  C11  120.36  3.000
 J5Y  HN4   N4   C27  114.61  3.000
 J5Y  HN4   N4   C26  116.38  3.000
 J5Y  C27   N4   C26  129.01  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
 J5Y  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 J5Y  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 J5Y  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 J5Y  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 J5Y  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 J5Y  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 J5Y  CONST_07  C25  C18  C19  N3      0.00   0.0  0
 J5Y  CONST_08  C22  C21  C20  N3    180.00   0.0  0
 J5Y  CONST_09  C18  C25  C20  N3      0.00   0.0  0
 J5Y  CONST_10  C24  C25  C20  N3    180.00   0.0  0
 J5Y  CONST_11  C27  C28  C29  N5      0.00   0.0  0
 J5Y  CONST_12  C27  C31  C30  N5      0.00   0.0  0
 J5Y  CONST_13  C14  C13  C12  C11     0.00   0.0  0
 J5Y  CONST_14  C14  C32  C33  C11     0.00   0.0  0
 J5Y  CONST_15  C32  C33  C11  C12     0.00   0.0  0
 J5Y  CONST_16  C32  C14  C13  C12     0.00   0.0  0
 J5Y  CONST_17  C33  C11  C12  C13     0.00   0.0  0
 J5Y  CONST_18  C33  C32  C14  C13     0.00   0.0  0
 J5Y  CONST_19  C20  N3   C19  C18     0.00   0.0  0
 J5Y  CONST_20  C21  C20  C25  C18   180.00   0.0  0
 J5Y  CONST_21  C23  C24  C25  C18   180.00   0.0  0
 J5Y  CONST_22  C21  C20  N3   C19   180.00   0.0  0
 J5Y  CONST_23  C25  C20  N3   C19     0.00   0.0  0
 J5Y  CONST_24  C20  C25  C18  C19     0.00   0.0  0
 J5Y  CONST_25  C24  C25  C18  C19   180.00   0.0  0
 J5Y  CONST_26  C23  C22  C21  C20     0.00   0.0  0
 J5Y  CONST_27  C23  C24  C25  C20     0.00   0.0  0
 J5Y  CONST_28  C24  C25  C20  C21     0.00   0.0  0
 J5Y  CONST_29  C24  C23  C22  C21     0.00   0.0  0
 J5Y  CONST_30  C25  C20  C21  C22     0.00   0.0  0
 J5Y  CONST_31  C25  C24  C23  C22     0.00   0.0  0
 J5Y  CONST_32  C30  C31  C27  C28     0.00   0.0  0
 J5Y  CONST_33  C30  N5   C29  C28     0.00   0.0  0
 J5Y  CONST_34  C31  C30  N5   C29     0.00   0.0  0
 J5Y  CONST_35  C31  C27  C28  C29     0.00   0.0  0
 J5Y  CONST_36  C2   C1   C6   N     180.00   0.0  0
 J5Y  CONST_37  C4   C5   C6   N     180.00   0.0  0
 J5Y  CONST_38  C13  C12  C11  N1    180.00   0.0  0
 J5Y  CONST_39  C32  C33  C11  N1    180.00   0.0  0
 J5Y  CONST_40  C3   C2   C1   C     180.00   0.0  0
 J5Y  CONST_41  N    C6   C1   C       0.00   0.0  0
 J5Y  CONST_42  C5   C6   C1   C     180.00   0.0  0
 J5Y  CONST_43  C13  C14  C32  F     180.00   0.0  0
 J5Y  CONST_44  C11  C33  C32  F     180.00   0.0  0
 J5Y  CONST_45  C2   C3   C4   CL    180.00   0.0  0
 J5Y  CONST_46  C6   C5   C4   CL    180.00   0.0  0
 J5Y  CONST_47  C17  C18  C19  N3    180.00   0.0  0
 J5Y  CONST_48  C29  C28  C27  N4    180.00   0.0  0
 J5Y  CONST_49  C30  C31  C27  N4    180.00   0.0  0
 J5Y  CONST_50  C15  C14  C13  C12   180.00   0.0  0
 J5Y  CONST_51  C33  C32  C14  C15   180.00   0.0  0
 J5Y  CONST_52  C20  C25  C18  C17   180.00   0.0  0
 J5Y  CONST_53  C24  C25  C18  C17     0.00   0.0  0
 J5Y  CONST_54  H5   C5   C6   N       0.00   0.0  0
 J5Y  CONST_55  H3   C3   C2   C1    180.00   0.0  0
 J5Y  CONST_56  H12  C12  C11  N1      0.00   0.0  0
 J5Y  CONST_57  H33  C33  C11  N1      0.00   0.0  0
 J5Y  CONST_58  H21  C21  C20  N3      0.00   0.0  0
 J5Y  CONST_59  H2   C2   C3   C4    180.00   0.0  0
 J5Y  CONST_60  H28  C28  C29  N5    180.00   0.0  0
 J5Y  CONST_61  H31  C31  C30  N5    180.00   0.0  0
 J5Y  CONST_62  H13  C13  C12  C11   180.00   0.0  0
 J5Y  CONST_63  HN3  N3   C19  C18   180.00   0.0  0
 J5Y  CONST_64  H24  C24  C25  C18     0.00   0.0  0
 J5Y  CONST_65  H19  C19  N3   C20   180.00   0.0  0
 J5Y  CONST_66  H22  C22  C21  C20   180.00   0.0  0
 J5Y  CONST_67  H23  C23  C22  C21   180.00   0.0  0
 J5Y  CONST_68  H29  C29  C28  C27   180.00   0.0  0
 J5Y  CONST_69  H30  C30  C31  C27   180.00   0.0  0
 J5Y  CONST_70  C28  C27  N4   C26     0.00   0.0  0
 J5Y  CONST_71  C31  C27  N4   C26   180.00   0.0  0
 J5Y  CONST_72  HN4  N4   C27  C28   180.00   0.0  0
 J5Y  CONST_73  C27  N4   C26  O1      0.00   0.0  0
 J5Y  CONST_74  C16  N2   C15  C14   180.00   0.0  0
 J5Y  CONST_75  C27  N4   C26  C16   180.00   0.0  0
 J5Y  CONST_76  HN2  N2   C15  C14     0.00   0.0  0
 J5Y  CONST_77  C16  N2   C15  O       0.00   0.0  0
 J5Y  Var_01    N1   C8   C7   N      56.04  30.0  1
 J5Y  Var_02    N1   C9   C10  N     -55.05  30.0  1
 J5Y  Var_03    C7   N    C6   C1   -155.01  30.0  2
 J5Y  Var_04    C8   C7   N    C6    164.22  30.0  1
 J5Y  Var_05    C9   C10  N    C6   -163.52  30.0  1
 J5Y  Var_06    C9   N1   C8   C7    -51.36  30.0  1
 J5Y  Var_07    C10  C9   N1   C8     51.00  30.0  1
 J5Y  Var_08    C12  C11  N1   C8   -179.76  30.0  2
 J5Y  Var_09    C13  C14  C15  O     141.29  30.0  2
 J5Y  Var_10    C19  C18  C17  C16  -106.48  30.0  2
 J5Y  Var_11    H    C    C1   C2     94.46  30.0  2

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
 J5Y  chir_01  C16  N2  C17  C26  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
 J5Y  plan-1  C    0.020
 J5Y  plan-1  N    0.020
 J5Y  plan-1  CL   0.020
 J5Y  plan-1  C1   0.020
 J5Y  plan-1  C2   0.020
 J5Y  plan-1  C3   0.020
 J5Y  plan-1  C4   0.020
 J5Y  plan-1  C5   0.020
 J5Y  plan-1  C6   0.020
 J5Y  plan-1  H2   0.020
 J5Y  plan-1  H3   0.020
 J5Y  plan-1  H5   0.020
 J5Y  plan-2  N5   0.020
 J5Y  plan-2  C27  0.020
 J5Y  plan-2  C28  0.020
 J5Y  plan-2  C29  0.020
 J5Y  plan-2  C30  0.020
 J5Y  plan-2  C31  0.020
 J5Y  plan-2  H28  0.020
 J5Y  plan-2  H29  0.020
 J5Y  plan-2  H30  0.020
 J5Y  plan-2  H31  0.020
 J5Y  plan-2  N4   0.020
 J5Y  plan-3  F    0.020
 J5Y  plan-3  N1   0.020
 J5Y  plan-3  C11  0.020
 J5Y  plan-3  C12  0.020
 J5Y  plan-3  C13  0.020
 J5Y  plan-3  C14  0.020
 J5Y  plan-3  C15  0.020
 J5Y  plan-3  C32  0.020
 J5Y  plan-3  C33  0.020
 J5Y  plan-3  H12  0.020
 J5Y  plan-3  H13  0.020
 J5Y  plan-3  H33  0.020
 J5Y  plan-4  N3   0.020
 J5Y  plan-4  C17  0.020
 J5Y  plan-4  C18  0.020
 J5Y  plan-4  C19  0.020
 J5Y  plan-4  C20  0.020
 J5Y  plan-4  C21  0.020
 J5Y  plan-4  C22  0.020
 J5Y  plan-4  C23  0.020
 J5Y  plan-4  C24  0.020
 J5Y  plan-4  C25  0.020
 J5Y  plan-4  HN3  0.020
 J5Y  plan-4  H19  0.020
 J5Y  plan-4  H21  0.020
 J5Y  plan-4  H22  0.020
 J5Y  plan-4  H23  0.020
 J5Y  plan-4  H24  0.020
 J5Y  plan-5  C16  0.020
 J5Y  plan-5  C26  0.020
 J5Y  plan-5  C27  0.020
 J5Y  plan-5  HN4  0.020
 J5Y  plan-5  N4   0.020
 J5Y  plan-5  O1   0.020
 J5Y  plan-6  O    0.020
 J5Y  plan-6  N2   0.020
 J5Y  plan-6  C14  0.020
 J5Y  plan-6  C15  0.020
 J5Y  plan-6  C16  0.020
 J5Y  plan-6  HN2  0.020

