# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 21:18:17 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: (2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc2CCN(C[C@H]3C[C@H]3c4ccccc4)Cc2c(c5cc(F)c6OCCCc6c5C)c1[C@H](OC(C)(C)C)C(O)=O
#
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
 KJJ  KJJ  '(2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid'  ligand  82  42  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KJJ
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
 KJJ  C13  C  C      0   0.136  -1.0199   1.1689  -0.3387
 KJJ  C18  C  C      0   0.048  -2.1682   1.8698   0.0224
 KJJ  C17  C  C      0   0.178  -2.0266   3.2313   0.3306
 KJJ  C15  C  C      0   0.184   0.2310   3.1952  -0.1054
 KJJ  C19  C  CH1    0  -0.208  -3.5408   1.2351   0.0249
 KJJ  C20  C  C      0   0.416  -4.2027   1.3050  -1.3847
 KJJ  C34  C  CH1    0  -0.249   5.1435   1.7964  -0.6869
 KJJ  C2   C  CR6    0   0.042  -0.6582  -1.3042   0.0471
 KJJ  C3   C  CR6    0   0.027  -1.0801  -0.2540  -0.7654
 KJJ  C4   C  CR16   0  -0.450  -1.5680  -0.5167  -2.0421
 KJJ  C5   C  CR6    0   0.460  -1.6315  -1.8117  -2.4877
 KJJ  C6   C  CR66   0   0.192  -1.2244  -2.8814  -1.6988
 KJJ  C7   C  CR66   0  -0.017  -0.7430  -2.6247  -0.4164
 KJJ  C8   C  C      0  -0.482  -0.3329  -3.7813   0.4564
 KJJ  C9   C  C      0  -0.489  -0.8726  -5.1002  -0.0778
 KJJ  C10  C  C      0  -0.189  -0.6519  -5.1671  -1.5716
 KJJ  O11  O  O      0  -0.480  -1.3348  -4.1132  -2.2404
 KJJ  F12  F  F      0  -0.322  -2.0963  -2.0738  -3.7237
 KJJ  C14  C  C      0  -0.043   0.2097   1.8382  -0.3942
 KJJ  N16  N  N      0  -0.465  -0.8614   3.8598   0.2602
 KJJ  O21  O  O      0  -0.583  -5.0792   0.4655  -1.6334
 KJJ  O22  O  OC    -1  -0.604  -3.8286   2.2479  -2.1114
 KJJ  O23  O  O2     0  -0.476  -3.5299  -0.0737   0.5158
 KJJ  C28  C  CH3    0  -0.764  -3.1992   4.0837   0.7258
 KJJ  C29  C  CH2    0  -0.498   1.5016   3.9838  -0.2405
 KJJ  C30  C  CH2    0  -0.310   2.4951   3.2549  -1.1243
 KJJ  N31  N  NT     0  -0.423   2.6569   1.9059  -0.6249
 KJJ  C32  C  CH2    0  -0.311   1.4597   1.1225  -0.8338
 KJJ  C35  C  CH2    0  -0.470   5.2566   2.6382   0.5412
 KJJ  C36  C  CH1    0  -0.355   5.8528   1.2640   0.5478
 KJJ  C37  C  CR6    0   0.184   5.3129   0.1606   1.3766
 KJJ  C38  C  CR16   0  -0.341   4.0097   0.1423   1.8789
 KJJ  C39  C  CR16   0  -0.242   3.5696  -0.9079   2.6733
 KJJ  C40  C  CR16   0  -0.277   4.4136  -1.9672   2.9796
 KJJ  C41  C  CR16   0  -0.241   5.7092  -1.9649   2.4809
 KJJ  C42  C  CR16   0  -0.329   6.1496  -0.9127   1.6902
 KJJ  H1   H  HCH1   0   0.223  -4.1857   1.8700   0.6441
 KJJ  H2   H  HCH1   0   0.264   5.8219   2.0587  -1.4909
 KJJ  H3   H  HCH3   0   0.227  -3.8627   0.1326   3.8664
 KJJ  H4   H  HCH3   0   0.235  -2.3836   0.2340   2.9072
 KJJ  H5   H  HCH3   0   0.222  -3.5970   1.5119   2.8136
 KJJ  H6   H  HCH2   0   0.216   3.8156   1.2404  -2.2636
 KJJ  H7   H  HCH2   0   0.237   3.7428   0.1732  -0.8787
 KJJ  H8   H  HCH3   0   0.249  -0.7178  -1.5793   2.1847
 KJJ  H9   H  HCH3   0   0.243   0.8969  -1.4215   1.5323
 KJJ  H10  H  HCH3   0   0.257  -0.1330  -0.0030   1.6907
 KJJ  H11  H  HCR6   0   0.258  -1.9021   0.2913  -2.6804
 KJJ  H12  H  H      0   0.251   0.7596  -3.8258   0.5197
 KJJ  H13  H  H      0   0.251  -0.6832  -3.6243   1.4784
 KJJ  H14  H  H      0   0.253  -0.3728  -5.9433   0.4008
 KJJ  H15  H  H      0   0.242  -1.9398  -5.1943   0.1396
 KJJ  H16  H  H      0   0.223   0.4193  -5.1110  -1.7982
 KJJ  H17  H  H      0   0.248  -1.0388  -6.0910  -1.9993
 KJJ  H19  H  HCH3   0   0.225  -4.4357  -2.4018   1.1775
 KJJ  H20  H  HCH3   0   0.233  -2.8996  -2.1002   1.9858
 KJJ  H21  H  HCH3   0   0.213  -4.3953  -2.1482   2.9248
 KJJ  H22  H  HCH3   0   0.221  -5.8383   1.0563   1.6497
 KJJ  H23  H  HCH3   0   0.233  -6.1246  -0.5151   0.9039
 KJJ  H24  H  HCH3   0   0.221  -6.1141  -0.3460   2.6671
 KJJ  H25  H  HCH3   0   0.241  -3.6585   3.7468   1.6584
 KJJ  H26  H  HCH3   0   0.250  -2.8738   5.1118   0.8702
 KJJ  H27  H  HCH3   0   0.248  -3.9754   4.0721  -0.0399
 KJJ  H28  H  HCH2   0   0.240   1.2724   4.9705  -0.6480
 KJJ  H29  H  HCH2   0   0.245   1.9492   4.1450   0.7458
 KJJ  H30  H  HCH2   0   0.204   2.1515   3.2623  -2.1737
 KJJ  H31  H  HCH2   0   0.257   3.4556   3.7703  -1.1069
 KJJ  H33  H  HCH2   0   0.255   1.5698   0.1860  -0.2806
 KJJ  H34  H  HCH2   0   0.213   1.3360   0.8313  -1.8935
 KJJ  H35  H  HCH2   0   0.258   5.9359   3.4811   0.5309
 KJJ  H36  H  HCH2   0   0.259   4.3521   2.7978   1.1152
 KJJ  H37  H  HCH1   0   0.257   6.9328   1.2269   0.4502
 KJJ  H38  H  HCR6   0   0.259   3.3251   0.9508   1.6517
 KJJ  H39  H  HCR6   0   0.252   2.5599  -0.8897   3.0636
 KJJ  H40  H  HCR6   0   0.251   4.0671  -2.7817   3.6025
 KJJ  H41  H  HCR6   0   0.252   6.3839  -2.7792   2.7130
 KJJ  H42  H  HCR6   0   0.247   7.1665  -0.9200   1.3151
 KJJ  C24  C  CT     0   0.207  -4.1442  -0.3343   1.7686
 KJJ  C33  C  CH2    0  -0.292   3.8186   1.2268  -1.1620
 KJJ  C25  C  CH3    0  -0.659  -3.9574  -1.8337   1.9770
 KJJ  C26  C  CH3    0  -0.671  -5.6406  -0.0134   1.7417
 KJJ  C1   C  CH3    0  -0.785  -0.1279  -1.0582   1.4282
 KJJ  C27  C  CH3    0  -0.677  -3.4562   0.4323   2.8992

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
 KJJ  C8   C9   single    1.522  0.020  1.522
 KJJ  C8   C7   single    1.506  0.020  1.506
 KJJ  C9   C10  single    1.511  0.020  1.511
 KJJ  C1   C2   single    1.500  0.020  1.500
 KJJ  O21  C20  deloc     1.239  0.020  1.239
 KJJ  C10  O11  single    1.423  0.020  1.423
 KJJ  O22  C20  deloc     1.248  0.020  1.248
 KJJ  C7   C2   aromatic  1.402  0.020  1.402
 KJJ  C7   C6   aromatic  1.394  0.020  1.394
 KJJ  C20  C19  single    1.559  0.020  1.559
 KJJ  C2   C3   aromatic  1.393  0.020  1.393
 KJJ  C35  C36  single    1.498  0.020  1.498
 KJJ  C35  C34  single    1.493  0.020  1.493
 KJJ  C38  C39  aromatic  1.388  0.020  1.388
 KJJ  C38  C37  aromatic  1.397  0.020  1.397
 KJJ  C39  C40  aromatic  1.389  0.020  1.389
 KJJ  O11  C6   single    1.350  0.020  1.350
 KJJ  C6   C5   aromatic  1.390  0.020  1.390
 KJJ  C36  C37  single    1.482  0.020  1.482
 KJJ  C36  C34  single    1.520  0.020  1.520
 KJJ  C19  C18  single    1.512  0.020  1.512
 KJJ  C19  O23  single    1.398  0.020  1.398
 KJJ  C3   C13  single    1.487  0.020  1.487
 KJJ  C3   C4   aromatic  1.392  0.020  1.392
 KJJ  C37  C42  aromatic  1.397  0.020  1.397
 KJJ  C34  C33  single    1.518  0.020  1.518
 KJJ  C13  C18  aromatic  1.393  0.020  1.393
 KJJ  C13  C14  aromatic  1.401  0.020  1.401
 KJJ  C18  C17  aromatic  1.403  0.020  1.403
 KJJ  C40  C41  aromatic  1.388  0.020  1.388
 KJJ  N31  C32  single    1.446  0.020  1.446
 KJJ  N31  C33  single    1.449  0.020  1.449
 KJJ  N31  C30  single    1.448  0.020  1.448
 KJJ  C32  C14  single    1.506  0.020  1.506
 KJJ  C14  C15  aromatic  1.388  0.020  1.388
 KJJ  C17  C28  single    1.503  0.020  1.503
 KJJ  C17  N16  aromatic  1.326  0.020  1.326
 KJJ  C15  N16  aromatic  1.330  0.020  1.330
 KJJ  C15  C29  single    1.502  0.020  1.502
 KJJ  O23  C24  single    1.419  0.020  1.419
 KJJ  C5   C4   aromatic  1.371  0.020  1.371
 KJJ  C5   F12  single    1.346  0.020  1.346
 KJJ  C29  C30  single    1.516  0.020  1.516
 KJJ  C42  C41  aromatic  1.388  0.020  1.388
 KJJ  C25  C24  single    1.525  0.020  1.525
 KJJ  C24  C26  single    1.531  0.020  1.531
 KJJ  C24  C27  single    1.529  0.020  1.529
 KJJ  C19  H1   single    0.970  0.020  1.090
 KJJ  C34  H2   single    0.970  0.020  1.090
 KJJ  C27  H3   single    0.970  0.020  1.090
 KJJ  C27  H4   single    0.970  0.020  1.090
 KJJ  C27  H5   single    0.970  0.020  1.090
 KJJ  C33  H6   single    0.970  0.020  1.090
 KJJ  C33  H7   single    0.970  0.020  1.090
 KJJ  C1   H8   single    0.970  0.020  1.090
 KJJ  C1   H9   single    0.970  0.020  1.090
 KJJ  C1   H10  single    0.970  0.020  1.090
 KJJ  C4   H11  single    0.930  0.020  1.080
 KJJ  C8   H12  single    0.970  0.020  1.090
 KJJ  C8   H13  single    0.970  0.020  1.090
 KJJ  C9   H14  single    0.970  0.020  1.090
 KJJ  C9   H15  single    0.970  0.020  1.090
 KJJ  C10  H16  single    0.970  0.020  1.090
 KJJ  C10  H17  single    0.970  0.020  1.090
 KJJ  C25  H19  single    0.970  0.020  1.090
 KJJ  C25  H20  single    0.970  0.020  1.090
 KJJ  C25  H21  single    0.970  0.020  1.090
 KJJ  C26  H22  single    0.970  0.020  1.090
 KJJ  C26  H23  single    0.970  0.020  1.090
 KJJ  C26  H24  single    0.970  0.020  1.090
 KJJ  C28  H25  single    0.970  0.020  1.090
 KJJ  C28  H26  single    0.970  0.020  1.090
 KJJ  C28  H27  single    0.970  0.020  1.090
 KJJ  C29  H28  single    0.970  0.020  1.090
 KJJ  C29  H29  single    0.970  0.020  1.090
 KJJ  C30  H30  single    0.970  0.020  1.090
 KJJ  C30  H31  single    0.970  0.020  1.090
 KJJ  C32  H33  single    0.970  0.020  1.090
 KJJ  C32  H34  single    0.970  0.020  1.090
 KJJ  C35  H35  single    0.970  0.020  1.090
 KJJ  C35  H36  single    0.970  0.020  1.090
 KJJ  C36  H37  single    0.970  0.020  1.090
 KJJ  C38  H38  single    0.930  0.020  1.080
 KJJ  C39  H39  single    0.930  0.020  1.080
 KJJ  C40  H40  single    0.930  0.020  1.080
 KJJ  C41  H41  single    0.930  0.020  1.080
 KJJ  C42  H42  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
 KJJ  C14  C13  C3   118.77  3.000
 KJJ  C14  C13  C18  119.56  3.000
 KJJ  C3   C13  C18  121.51  3.000
 KJJ  C19  C18  C17  119.90  3.000
 KJJ  C17  C18  C13  117.52  3.000
 KJJ  C19  C18  C13  122.51  3.000
 KJJ  C28  C17  N16  115.53  3.000
 KJJ  N16  C17  C18  122.48  3.000
 KJJ  C28  C17  C18  121.97  3.000
 KJJ  C29  C15  N16  117.21  3.000
 KJJ  C29  C15  C14  120.52  3.000
 KJJ  N16  C15  C14  122.23  3.000
 KJJ  H1   C19  O23  110.39  3.000
 KJJ  H1   C19  C20  103.59  3.000
 KJJ  O23  C19  C20  111.28  3.000
 KJJ  H1   C19  C18  106.96  3.000
 KJJ  O23  C19  C18  112.73  3.000
 KJJ  C20  C19  C18  111.41  3.000
 KJJ  O22  C20  O21  127.39  3.000
 KJJ  O22  C20  C19  115.67  3.000
 KJJ  O21  C20  C19  116.84  3.000
 KJJ  H2   C34  C36  113.27  3.000
 KJJ  H2   C34  C35  115.22  3.000
 KJJ  C36  C34  C35   59.61  3.000
 KJJ  H2   C34  C33  113.87  3.000
 KJJ  C36  C34  C33  122.00  3.000
 KJJ  C35  C34  C33  122.34  3.000
 KJJ  C7   C2   C3   119.92  3.000
 KJJ  C3   C2   C1   121.36  3.000
 KJJ  C7   C2   C1   118.71  3.000
 KJJ  C4   C3   C2   119.92  3.000
 KJJ  C4   C3   C13  117.27  3.000
 KJJ  C2   C3   C13  122.81  3.000
 KJJ  H11  C4   C5   119.93  3.000
 KJJ  H11  C4   C3   120.55  3.000
 KJJ  C5   C4   C3   119.52  3.000
 KJJ  F12  C5   C6   118.18  3.000
 KJJ  F12  C5   C4   119.89  3.000
 KJJ  C6   C5   C4   121.93  3.000
 KJJ  O11  C6   C7   124.43  3.000
 KJJ  O11  C6   C5   116.77  3.000
 KJJ  C7   C6   C5   118.79  3.000
 KJJ  C8   C7   C6   119.07  3.000
 KJJ  C6   C7   C2   119.91  3.000
 KJJ  C8   C7   C2   121.02  3.000
 KJJ  H13  C8   H12  105.77  3.000
 KJJ  H13  C8   C9   109.84  3.000
 KJJ  H12  C8   C9   109.81  3.000
 KJJ  H13  C8   C7   110.16  3.000
 KJJ  H12  C8   C7   109.66  3.000
 KJJ  C9   C8   C7   111.45  3.000
 KJJ  H15  C9   H14  107.07  3.000
 KJJ  H15  C9   C10  109.59  3.000
 KJJ  H14  C9   C10  109.42  3.000
 KJJ  H15  C9   C8   110.55  3.000
 KJJ  H14  C9   C8   110.70  3.000
 KJJ  C10  C9   C8   109.48  3.000
 KJJ  H17  C10  H16  108.01  3.000
 KJJ  H17  C10  O11  105.86  3.000
 KJJ  H16  C10  O11  109.50  3.000
 KJJ  H17  C10  C9   111.95  3.000
 KJJ  H16  C10  C9   110.16  3.000
 KJJ  O11  C10  C9   111.21  3.000
 KJJ  C10  O11  C6   116.61  3.000
 KJJ  C32  C14  C15  120.85  3.000
 KJJ  C15  C14  C13  118.19  3.000
 KJJ  C32  C14  C13  120.87  3.000
 KJJ  C15  N16  C17  119.97  3.000
 KJJ  C24  O23  C19  118.59  3.000
 KJJ  H27  C28  H26  108.43  3.000
 KJJ  H27  C28  H25  107.27  3.000
 KJJ  H26  C28  H25  107.68  3.000
 KJJ  H27  C28  C17  111.40  3.000
 KJJ  H26  C28  C17  109.73  3.000
 KJJ  H25  C28  C17  112.18  3.000
 KJJ  H29  C29  H28  106.79  3.000
 KJJ  H29  C29  C30  109.14  3.000
 KJJ  H28  C29  C30  110.76  3.000
 KJJ  H29  C29  C15  110.01  3.000
 KJJ  H28  C29  C15  109.30  3.000
 KJJ  C30  C29  C15  110.76  3.000
 KJJ  H31  C30  H30  106.63  3.000
 KJJ  H31  C30  N31  109.67  3.000
 KJJ  H30  C30  N31  111.64  3.000
 KJJ  H31  C30  C29  109.92  3.000
 KJJ  H30  C30  C29  110.29  3.000
 KJJ  N31  C30  C29  108.67  3.000
 KJJ  C32  N31  C30  111.26  3.000
 KJJ  C30  N31  C33  113.49  3.000
 KJJ  C32  N31  C33  110.88  3.000
 KJJ  H34  C32  H33  105.69  3.000
 KJJ  H34  C32  N31  111.95  3.000
 KJJ  H33  C32  N31  107.92  3.000
 KJJ  H34  C32  C14  108.18  3.000
 KJJ  H33  C32  C14  110.06  3.000
 KJJ  N31  C32  C14  112.81  3.000
 KJJ  H36  C35  H35  114.48  3.000
 KJJ  H36  C35  C36  117.72  3.000
 KJJ  H35  C35  C36  117.68  3.000
 KJJ  H36  C35  C34  117.11  3.000
 KJJ  H35  C35  C34  118.60  3.000
 KJJ  C36  C35  C34   61.09  3.000
 KJJ  H37  C36  C37  112.80  3.000
 KJJ  H37  C36  C35  115.29  3.000
 KJJ  C37  C36  C35  122.72  3.000
 KJJ  H37  C36  C34  113.79  3.000
 KJJ  C37  C36  C34  123.03  3.000
 KJJ  C35  C36  C34   59.30  3.000
 KJJ  C42  C37  C38  117.91  3.000
 KJJ  C42  C37  C36  118.66  3.000
 KJJ  C38  C37  C36  123.43  3.000
 KJJ  H38  C38  C39  118.95  3.000
 KJJ  H38  C38  C37  120.29  3.000
 KJJ  C39  C38  C37  120.76  3.000
 KJJ  H39  C39  C40  120.00  3.000
 KJJ  H39  C39  C38  119.29  3.000
 KJJ  C40  C39  C38  120.70  3.000
 KJJ  H40  C40  C41  120.45  3.000
 KJJ  H40  C40  C39  120.43  3.000
 KJJ  C41  C40  C39  119.13  3.000
 KJJ  H41  C41  C42  119.64  3.000
 KJJ  H41  C41  C40  120.22  3.000
 KJJ  C42  C41  C40  120.13  3.000
 KJJ  H42  C42  C41  119.33  3.000
 KJJ  H42  C42  C37  119.31  3.000
 KJJ  C41  C42  C37  121.36  3.000
 KJJ  C26  C24  C25  109.15  3.000
 KJJ  C26  C24  O23  111.66  3.000
 KJJ  C25  C24  O23  104.36  3.000
 KJJ  C26  C24  C27  110.35  3.000
 KJJ  C25  C24  C27  109.67  3.000
 KJJ  O23  C24  C27  111.45  3.000
 KJJ  H7   C33  H6   105.71  3.000
 KJJ  H7   C33  N31  107.46  3.000
 KJJ  H6   C33  N31  111.27  3.000
 KJJ  H7   C33  C34  109.93  3.000
 KJJ  H6   C33  C34  108.09  3.000
 KJJ  N31  C33  C34  114.07  3.000
 KJJ  H21  C25  H20  108.17  3.000
 KJJ  H21  C25  H19  108.10  3.000
 KJJ  H20  C25  H19  107.68  3.000
 KJJ  H21  C25  C24  110.68  3.000
 KJJ  H20  C25  C24  111.10  3.000
 KJJ  H19  C25  C24  110.98  3.000
 KJJ  H24  C26  H23  108.60  3.000
 KJJ  H24  C26  H22  106.95  3.000
 KJJ  H23  C26  H22  107.81  3.000
 KJJ  H24  C26  C24  110.20  3.000
 KJJ  H23  C26  C24  110.56  3.000
 KJJ  H22  C26  C24  112.57  3.000
 KJJ  H10  C1   H9   107.70  3.000
 KJJ  H10  C1   H8   107.06  3.000
 KJJ  H9   C1   H8   106.39  3.000
 KJJ  H10  C1   C2   112.33  3.000
 KJJ  H9   C1   C2   111.40  3.000
 KJJ  H8   C1   C2   111.64  3.000
 KJJ  H5   C27  H4   107.88  3.000
 KJJ  H5   C27  H3   107.03  3.000
 KJJ  H4   C27  H3   108.05  3.000
 KJJ  H5   C27  C24  112.30  3.000
 KJJ  H4   C27  C24  110.89  3.000
 KJJ  H3   C27  C24  110.49  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
 KJJ  CONST_01  C7   C2   C3   C13   180.00   0.0  0
 KJJ  CONST_02  C5   C4   C3   C13   180.00   0.0  0
 KJJ  CONST_03  N16  C17  C18  C13     0.00   0.0  0
 KJJ  CONST_04  N16  C15  C14  C13     0.00   0.0  0
 KJJ  CONST_07  C15  C14  C13  C18     0.00   0.0  0
 KJJ  CONST_08  C15  N16  C17  C18     0.00   0.0  0
 KJJ  CONST_09  C3   C13  C18  C17   180.00   0.0  0
 KJJ  CONST_10  C14  C13  C18  C17     0.00   0.0  0
 KJJ  CONST_11  C14  C15  N16  C17     0.00   0.0  0
 KJJ  CONST_12  C3   C13  C14  C15   180.00   0.0  0
 KJJ  CONST_13  C5   C6   C7   C2      0.00   0.0  0
 KJJ  CONST_15  C5   C4   C3   C2      0.00   0.0  0
 KJJ  CONST_16  C6   C7   C2   C3      0.00   0.0  0
 KJJ  CONST_17  C6   C5   C4   C3      0.00   0.0  0
 KJJ  CONST_18  C7   C2   C3   C4      0.00   0.0  0
 KJJ  CONST_20  C7   C6   C5   C4      0.00   0.0  0
 KJJ  CONST_21  C40  C39  C38  C37     0.00   0.0  0
 KJJ  CONST_22  C40  C41  C42  C37     0.00   0.0  0
 KJJ  CONST_23  C41  C40  C39  C38     0.00   0.0  0
 KJJ  CONST_24  C41  C42  C37  C38     0.00   0.0  0
 KJJ  CONST_25  C42  C37  C38  C39     0.00   0.0  0
 KJJ  CONST_26  C42  C41  C40  C39     0.00   0.0  0
 KJJ  CONST_27  C32  C14  C13  C3      0.00   0.0  0
 KJJ  CONST_28  C39  C38  C37  C36   180.00   0.0  0
 KJJ  CONST_29  C41  C42  C37  C36   180.00   0.0  0
 KJJ  CONST_30  C1   C2   C3   C13     0.00   0.0  0
 KJJ  CONST_31  C28  C17  C18  C13   180.00   0.0  0
 KJJ  CONST_32  C28  C17  N16  C15   180.00   0.0  0
 KJJ  CONST_33  C3   C13  C18  C19     0.00   0.0  0
 KJJ  CONST_34  C14  C13  C18  C19   180.00   0.0  0
 KJJ  CONST_35  N16  C17  C18  C19   180.00   0.0  0
 KJJ  CONST_36  C8   C7   C2   C1      0.00   0.0  0
 KJJ  CONST_37  C6   C7   C2   C1    180.00   0.0  0
 KJJ  CONST_38  C4   C3   C2   C1    180.00   0.0  0
 KJJ  CONST_39  F12  C5   C4   C3    180.00   0.0  0
 KJJ  CONST_40  F12  C5   C6   C7    180.00   0.0  0
 KJJ  CONST_41  F12  C5   C6   O11     0.00   0.0  0
 KJJ  CONST_42  H11  C4   C3   C13     0.00   0.0  0
 KJJ  CONST_43  H38  C38  C37  C36     0.00   0.0  0
 KJJ  CONST_44  H42  C42  C37  C36     0.00   0.0  0
 KJJ  CONST_45  H39  C39  C38  C37   180.00   0.0  0
 KJJ  CONST_46  H41  C41  C42  C37   180.00   0.0  0
 KJJ  CONST_47  H40  C40  C39  C38   180.00   0.0  0
 KJJ  Var_01    N31  C32  C14  C13  -170.72  30.0  1
 KJJ  Var_02    N31  C30  C29  C15   -52.49  30.0  1
 KJJ  Var_03    C37  C36  C35  C34  -111.83  30.0  1
 KJJ  Var_04    C38  C37  C36  C34   -51.15  30.0  2
 KJJ  Var_05    C9   C8   C7   C2    163.62  30.0  1
 KJJ  Var_06    C9   C10  O11  C6     45.23  30.0  1
 KJJ  Var_07    C10  C9   C8   C7     44.95  30.0  1
 KJJ  Var_08    O11  C10  C9   C8    -60.91  30.0  1
 KJJ  Var_09    C30  N31  C32  C14   -47.94  30.0  1
 KJJ  Var_10    C30  C29  C15  C14    19.05  30.0  1
 KJJ  Var_11    C32  N31  C30  C29    69.17  30.0  1
 KJJ  Var_12    C36  C35  C34  C33   110.84  30.0  1
 KJJ  Var_13    C35  C34  C33  N31    19.65  30.0  2
 KJJ  Var_14    H25  C28  C17  C18    63.22  30.0  2
 KJJ  Var_15    H8   C1   C2   C3    120.97  30.0  2
 KJJ  Var_16    C25  C24  O23  C19   179.50  30.0  3
 KJJ  Var_17    H19  C25  C24  C27  -179.65  30.0  3
 KJJ  Var_18    H22  C26  C24  C27    56.26  30.0  3
 KJJ  Var_19    H3   C27  C24  O23  -173.37  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
 KJJ  chir_01  C19  C20  C18  O23  positiv
 KJJ  chir_02  C34  C35  C36  C33  both
 KJJ  chir_03  C36  C34  C37  C35  both

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
 KJJ  plan-1  C36  0.020
 KJJ  plan-1  C37  0.020
 KJJ  plan-1  C38  0.020
 KJJ  plan-1  C39  0.020
 KJJ  plan-1  C40  0.020
 KJJ  plan-1  C41  0.020
 KJJ  plan-1  C42  0.020
 KJJ  plan-1  H38  0.020
 KJJ  plan-1  H39  0.020
 KJJ  plan-1  H40  0.020
 KJJ  plan-1  H41  0.020
 KJJ  plan-1  H42  0.020
 KJJ  plan-2  C13  0.020
 KJJ  plan-2  C18  0.020
 KJJ  plan-2  C17  0.020
 KJJ  plan-2  C15  0.020
 KJJ  plan-2  C19  0.020
 KJJ  plan-2  C3   0.020
 KJJ  plan-2  C14  0.020
 KJJ  plan-2  N16  0.020
 KJJ  plan-2  C28  0.020
 KJJ  plan-2  C29  0.020
 KJJ  plan-2  C32  0.020
 KJJ  plan-3  C13  0.020
 KJJ  plan-3  C2   0.020
 KJJ  plan-3  C3   0.020
 KJJ  plan-3  C4   0.020
 KJJ  plan-3  C5   0.020
 KJJ  plan-3  C6   0.020
 KJJ  plan-3  C7   0.020
 KJJ  plan-3  C8   0.020
 KJJ  plan-3  O11  0.020
 KJJ  plan-3  F12  0.020
 KJJ  plan-3  H11  0.020
 KJJ  plan-3  C1   0.020
 KJJ  plan-4  C19  0.020
 KJJ  plan-4  C20  0.020
 KJJ  plan-4  O21  0.020
 KJJ  plan-4  O22  0.020

