# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 13:58:04 2021
#   Inital geometry file: a 215 line input string
#   Ligand name: 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CN(C(=O)c2n1c3c(ccc(Cl)c3c4c(C)nn(C)c4C)c2CCCOc5cc(C)c(Cl)c(C)c5)c6cn(C)c7ccc(cc67)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
 KJP  KJP  '3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid'  ligand  89  50  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KJP
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
 KJP  C10   C   CH2   0  -0.465   -6.5221  -13.3552   93.6493
 KJP  C13   C   CR5   0   0.126   -5.4255  -15.0643   96.2928
 KJP  C20   C   CH3   0  -0.650   -6.3505  -18.1244   96.6806
 KJP  C21   C   CR6   0  -0.208   -2.9048  -17.1206   90.1638
 KJP  C26   C   CR6   0   0.441   -4.6373  -15.2498   91.2256
 KJP  C28   C   CR6   0   0.229   -3.9916  -17.5577   90.9102
 KJP  C01   C   CR56  0   0.277   -3.7808  -16.4021   95.5896
 KJP  C02   C   CR6   0   0.149   -2.8836  -17.4640   95.3588
 KJP  C03   C   CR6   0  -0.186   -2.0356  -17.2879   94.2760
 KJP  C05   C   CR16  0  -0.184   -1.9982  -16.1289   93.4880
 KJP  C06   C   CR16  0  -0.379   -2.8609  -15.0957   93.7546
 KJP  C07   C   CR56  0   0.053   -3.7914  -15.2372   94.7883
 KJP  C08   C   CR5   0   0.024   -4.8573  -14.4011   95.2331
 KJP  C09   C   CH2   0  -0.526   -5.2986  -13.1447   94.5549
 KJP  C11   C   CH2   0  -0.188   -6.4049  -14.5223   92.6922
 KJP  C14   C   C     0   0.533   -6.5800  -14.6659   97.1075
 KJP  C16   C   CH2   0  -0.296   -5.9305  -16.5057   98.5971
 KJP  C19   C   CH1   0  -0.169   -5.3430  -17.2505   97.4135
 KJP  C23   C   CR6   0   0.204   -2.6716  -15.7699   89.9053
 KJP  C25   C   CR16  0  -0.434   -3.5540  -14.8485   90.4455
 KJP  C27   C   CR16  0  -0.452   -4.8683  -16.6052   91.4251
 KJP  C29   C   CH3   0  -0.731   -4.2214  -19.0122   91.1848
 KJP  C32   C   CR5   0   0.451   -3.2552  -19.9308   95.9465
 KJP  C33   C   CH3   0  -0.764   -3.9603  -20.4783   94.7614
 KJP  C34   C   CR5   0  -0.249   -2.8016  -18.6543   96.2128
 KJP  C35   C   CR5   0   0.257   -2.1896  -18.7441   97.4813
 KJP  C36   C   CH3   0  -0.747   -1.5140  -17.6521   98.2359
 KJP  C40   C   CR15  0  -0.033   -9.0988  -15.7762   99.1637
 KJP  C41   C   CR5   0   0.172   -7.9138  -15.1141   99.0305
 KJP  C42   C   CR56  0   0.122   -7.9350  -14.0324   99.9641
 KJP  C43   C   CR56  0   0.365   -9.1793  -14.1101  100.6272
 KJP  C44   C   CR16  0  -0.295   -9.5439  -13.1956  101.6156
 KJP  C45   C   CR16  0  -0.283   -8.6445  -12.2006  101.9295
 KJP  C46   C   CR6   0  -0.104   -7.3954  -12.1064  101.2784
 KJP  C47   C   C     0   0.532   -6.4247  -11.0414  101.6095
 KJP  C50   C   CR16  0  -0.382   -7.0416  -13.0204  100.2959
 KJP  N15   N   NT    0  -0.611   -6.8632  -15.4715   98.1681
 KJP  N18   N   NR5   0  -0.607   -4.7620  -16.2553   96.5266
 KJP  N30   N   NR5   0  -0.323   -2.9154  -20.6772   97.0138
 KJP  N37   N   N     0  -0.309   -2.2765  -19.9730   97.9526
 KJP  N38   N   NR5   0  -0.530   -9.8618  -15.1764  100.1265
 KJP  O12   O   O2    0  -0.483   -5.3682  -14.2530   91.7588
 KJP  O17   O   O     0  -0.462   -7.2510  -13.6809   96.8408
 KJP  O48   O   OH1   0  -0.599   -6.8566  -10.2122  102.5528
 KJP  O49   O   O     0  -0.449   -5.3423  -10.9217  101.0820
 KJP  CL22  CL  CL    0  -0.144   -1.7906  -18.2996   89.5298
 KJP  H1    H   HCH2  0   0.238   -6.7242  -12.4334   93.0975
 KJP  H2    H   HCH2  0   0.244   -7.3961  -13.5418   94.2745
 KJP  H3    H   HCH3  0   0.244   -6.7018  -18.9240   97.3328
 KJP  H4    H   HCH3  0   0.236   -7.2165  -17.5527   96.3452
 KJP  H5    H   HCH3  0   0.249   -5.8923  -18.5856   95.8060
 KJP  H6    H   HCH3  0   0.249   -1.5454  -15.6942   88.0719
 KJP  H7    H   HCH3  0   0.250   -1.4714  -14.2226   89.0388
 KJP  H8    H   HCH3  0   0.248   -0.5570  -15.6506   89.5202
 KJP  H9    H   HCR6  0   0.265   -1.2951  -16.0614   92.6705
 KJP  H10   H   HCR6  0   0.262   -2.8267  -14.1943   93.1581
 KJP  H11   H   HCH2  0   0.242   -4.4688  -12.7486   93.9664
 KJP  H12   H   HCH2  0   0.253   -5.5444  -12.3767   95.2884
 KJP  H13   H   HCH2  0   0.238   -7.3476  -14.6757   92.1572
 KJP  H14   H   HCH2  0   0.224   -6.2007  -15.4333   93.2598
 KJP  H15   H   HCH2  0   0.278   -6.4670  -17.2103   99.2291
 KJP  H16   H   HCH2  0   0.267   -5.1265  -16.0701   99.1995
 KJP  H17   H   HCH1  0   0.300   -4.5441  -17.8734   97.8065
 KJP  H18   H   HCR6  0   0.255   -3.3823  -13.7906   90.2849
 KJP  H19   H   HCR6  0   0.264   -5.7155  -16.9557   91.9991
 KJP  H20   H   HCH3  0   0.245   -3.3751  -19.4449   91.7212
 KJP  H21   H   HCH3  0   0.246   -5.1148  -19.1556   91.7905
 KJP  H22   H   HCH3  0   0.253   -4.3416  -19.5841   90.2639
 KJP  H23   H   HCH3  0   0.271   -2.6581  -22.4175   98.0871
 KJP  H24   H   HCH3  0   0.254   -4.2792  -22.2267   97.4006
 KJP  H25   H   HCH3  0   0.256   -2.9170  -22.6628   96.3561
 KJP  H26   H   HCH3  0   0.266   -3.3465  -21.2126   94.2356
 KJP  H27   H   HCH3  0   0.259   -4.8992  -20.9648   95.0311
 KJP  H28   H   HCH3  0   0.258   -4.1859  -19.6762   94.0615
 KJP  H29   H   HCH3  0   0.251   -1.2187  -17.9880   99.2284
 KJP  H30   H   HCH3  0   0.248   -0.6187  -17.3096   97.7141
 KJP  H31   H   HCH3  0   0.239   -2.1652  -16.7841   98.3512
 KJP  H32   H   HCH3  0   0.259  -11.1646  -15.8865  101.6071
 KJP  H33   H   HCH3  0   0.259  -11.9047  -14.8090  100.4093
 KJP  H34   H   HCH3  0   0.269  -11.4777  -16.4635   99.9676
 KJP  H35   H   HCR5  0   0.303   -9.4565  -16.6484   98.6382
 KJP  H36   H   HCR6  0   0.275  -10.4973  -13.2537  102.1243
 KJP  H37   H   HCR6  0   0.264   -8.9130  -11.4834  102.6921
 KJP  H38   H   HCR6  0   0.253   -6.0817  -12.9493   99.8007
 KJP  H39   H   HOH1  0   0.485   -6.1829   -9.5392  102.7289
 KJP  CL04  CL  CL    0  -0.131   -0.9282  -18.5595   93.8640
 KJP  C24   C   CH3   0  -0.723   -1.5005  -15.3093   89.0919
 KJP  C31   C   CH3   0  -0.526   -3.2150  -22.0731   97.2214
 KJP  C39   C   CH3   0  -0.531  -11.1732  -15.6027  100.5554

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
 KJP  CL22  C21   single    1.742  0.020  1.742
 KJP  C24   C23   single    1.498  0.020  1.498
 KJP  C21   C23   aromatic  1.395  0.020  1.395
 KJP  C21   C28   aromatic  1.389  0.020  1.389
 KJP  C23   C25   aromatic  1.385  0.020  1.385
 KJP  C29   C28   single    1.498  0.020  1.498
 KJP  C28   C27   aromatic  1.393  0.020  1.393
 KJP  C25   C26   aromatic  1.394  0.020  1.394
 KJP  C27   C26   aromatic  1.389  0.020  1.389
 KJP  C26   O12   single    1.346  0.020  1.346
 KJP  O12   C11   single    1.421  0.020  1.421
 KJP  C11   C10   single    1.514  0.020  1.514
 KJP  C10   C09   single    1.537  0.020  1.537
 KJP  C06   C05   aromatic  1.372  0.020  1.372
 KJP  C06   C07   aromatic  1.398  0.020  1.398
 KJP  C05   C03   aromatic  1.402  0.020  1.402
 KJP  C09   C08   single    1.494  0.020  1.494
 KJP  C03   CL04  single    1.736  0.020  1.736
 KJP  C03   C02   aromatic  1.387  0.020  1.387
 KJP  C07   C08   aromatic  1.426  0.020  1.426
 KJP  C07   C01   aromatic  1.414  0.020  1.414
 KJP  C08   C13   aromatic  1.373  0.020  1.373
 KJP  C01   C02   aromatic  1.409  0.020  1.409
 KJP  C01   N18   aromatic  1.365  0.020  1.365
 KJP  C02   C34   single    1.467  0.020  1.467
 KJP  C33   C32   single    1.484  0.020  1.484
 KJP  C13   N18   aromatic  1.383  0.020  1.383
 KJP  C13   C14   single    1.468  0.020  1.468
 KJP  O17   C14   double    1.221  0.020  1.221
 KJP  N18   C19   single    1.454  0.020  1.454
 KJP  C34   C32   aromatic  1.381  0.020  1.381
 KJP  C34   C35   aromatic  1.411  0.020  1.411
 KJP  C32   N30   aromatic  1.346  0.020  1.346
 KJP  C14   N15   single    1.362  0.020  1.362
 KJP  C20   C19   single    1.522  0.020  1.522
 KJP  C19   C16   single    1.517  0.020  1.517
 KJP  C35   C36   single    1.489  0.020  1.489
 KJP  C35   N37   aromatic  1.319  0.020  1.319
 KJP  N30   C31   single    1.443  0.020  1.443
 KJP  N30   N37   aromatic  1.336  0.020  1.336
 KJP  N15   C16   single    1.457  0.020  1.457
 KJP  N15   C41   single    1.405  0.020  1.405
 KJP  C40   C41   aromatic  1.364  0.020  1.364
 KJP  C40   N38   aromatic  1.367  0.020  1.367
 KJP  C41   C42   aromatic  1.429  0.020  1.429
 KJP  N38   C39   single    1.444  0.020  1.444
 KJP  N38   C43   aromatic  1.361  0.020  1.361
 KJP  C42   C43   aromatic  1.412  0.020  1.412
 KJP  C42   C50   aromatic  1.390  0.020  1.390
 KJP  C43   C44   aromatic  1.395  0.020  1.395
 KJP  C50   C46   aromatic  1.388  0.020  1.388
 KJP  O49   C47   double    1.210  0.020  1.210
 KJP  C44   C45   aromatic  1.378  0.020  1.378
 KJP  C46   C45   aromatic  1.412  0.020  1.412
 KJP  C46   C47   single    1.479  0.020  1.479
 KJP  C47   O48   single    1.328  0.020  1.328
 KJP  C10   H1    single    0.970  0.020  1.090
 KJP  C10   H2    single    0.970  0.020  1.090
 KJP  C20   H3    single    0.970  0.020  1.090
 KJP  C20   H4    single    0.970  0.020  1.090
 KJP  C20   H5    single    0.970  0.020  1.090
 KJP  C24   H6    single    0.970  0.020  1.090
 KJP  C24   H7    single    0.970  0.020  1.090
 KJP  C24   H8    single    0.970  0.020  1.090
 KJP  C05   H9    single    0.930  0.020  1.080
 KJP  C06   H10   single    0.930  0.020  1.080
 KJP  C09   H11   single    0.970  0.020  1.090
 KJP  C09   H12   single    0.970  0.020  1.090
 KJP  C11   H13   single    0.970  0.020  1.090
 KJP  C11   H14   single    0.970  0.020  1.090
 KJP  C16   H15   single    0.970  0.020  1.090
 KJP  C16   H16   single    0.970  0.020  1.090
 KJP  C19   H17   single    0.970  0.020  1.090
 KJP  C25   H18   single    0.930  0.020  1.080
 KJP  C27   H19   single    0.930  0.020  1.080
 KJP  C29   H20   single    0.970  0.020  1.090
 KJP  C29   H21   single    0.970  0.020  1.090
 KJP  C29   H22   single    0.970  0.020  1.090
 KJP  C31   H23   single    0.970  0.020  1.090
 KJP  C31   H24   single    0.970  0.020  1.090
 KJP  C31   H25   single    0.970  0.020  1.090
 KJP  C33   H26   single    0.970  0.020  1.090
 KJP  C33   H27   single    0.970  0.020  1.090
 KJP  C33   H28   single    0.970  0.020  1.090
 KJP  C36   H29   single    0.970  0.020  1.090
 KJP  C36   H30   single    0.970  0.020  1.090
 KJP  C36   H31   single    0.970  0.020  1.090
 KJP  C39   H32   single    0.970  0.020  1.090
 KJP  C39   H33   single    0.970  0.020  1.090
 KJP  C39   H34   single    0.970  0.020  1.090
 KJP  C40   H35   single    0.930  0.020  1.080
 KJP  C44   H36   single    0.930  0.020  1.080
 KJP  C45   H37   single    0.930  0.020  1.080
 KJP  C50   H38   single    0.930  0.020  1.080
 KJP  O48   H39   single    0.850  0.020  0.980

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
 KJP  H2    C10  H1   106.58  3.000
 KJP  H2    C10  C11  107.01  3.000
 KJP  H1    C10  C11  110.20  3.000
 KJP  H2    C10  C09  108.88  3.000
 KJP  H1    C10  C09  109.23  3.000
 KJP  C11   C10  C09  114.62  3.000
 KJP  N18   C13  C14  121.14  3.000
 KJP  C14   C13  C08  128.51  3.000
 KJP  N18   C13  C08  110.35  3.000
 KJP  H5    C20  H4   108.00  3.000
 KJP  H5    C20  H3   107.78  3.000
 KJP  H4    C20  H3   108.22  3.000
 KJP  H5    C20  C19  110.56  3.000
 KJP  H4    C20  C19  111.88  3.000
 KJP  H3    C20  C19  110.27  3.000
 KJP  CL22  C21  C23  118.76  3.000
 KJP  C23   C21  C28  122.35  3.000
 KJP  CL22  C21  C28  118.89  3.000
 KJP  O12   C26  C27  125.12  3.000
 KJP  O12   C26  C25  115.49  3.000
 KJP  C27   C26  C25  119.37  3.000
 KJP  C29   C28  C27  119.97  3.000
 KJP  C27   C28  C21  118.41  3.000
 KJP  C29   C28  C21  121.61  3.000
 KJP  N18   C01  C07  107.17  3.000
 KJP  N18   C01  C02  130.64  3.000
 KJP  C07   C01  C02  122.19  3.000
 KJP  C34   C02  C03  121.56  3.000
 KJP  C34   C02  C01  123.47  3.000
 KJP  C03   C02  C01  114.93  3.000
 KJP  CL04  C03  C05  117.08  3.000
 KJP  CL04  C03  C02  118.85  3.000
 KJP  C05   C03  C02  124.07  3.000
 KJP  H9    C05  C06  120.61  3.000
 KJP  H9    C05  C03  119.62  3.000
 KJP  C06   C05  C03  119.76  3.000
 KJP  H10   C06  C07  120.88  3.000
 KJP  H10   C06  C05  120.03  3.000
 KJP  C07   C06  C05  119.08  3.000
 KJP  C08   C07  C06  131.98  3.000
 KJP  C08   C07  C01  108.17  3.000
 KJP  C06   C07  C01  119.83  3.000
 KJP  C09   C08  C07  124.90  3.000
 KJP  C07   C08  C13  105.48  3.000
 KJP  C09   C08  C13  129.35  3.000
 KJP  H12   C09  H11  106.17  3.000
 KJP  H12   C09  C08  110.71  3.000
 KJP  H11   C09  C08  108.98  3.000
 KJP  H12   C09  C10  108.27  3.000
 KJP  H11   C09  C10  109.70  3.000
 KJP  C08   C09  C10  112.79  3.000
 KJP  H14   C11  H13  107.34  3.000
 KJP  H14   C11  O12  111.28  3.000
 KJP  H13   C11  O12  109.50  3.000
 KJP  H14   C11  C10  109.20  3.000
 KJP  H13   C11  C10  110.51  3.000
 KJP  O12   C11  C10  109.01  3.000
 KJP  O17   C14  N15  122.20  3.000
 KJP  N15   C14  C13  115.80  3.000
 KJP  O17   C14  C13  121.99  3.000
 KJP  H16   C16  H15  107.46  3.000
 KJP  H16   C16  N15  110.46  3.000
 KJP  H15   C16  N15  108.36  3.000
 KJP  H16   C16  C19  109.90  3.000
 KJP  H15   C16  C19  109.04  3.000
 KJP  N15   C16  C19  111.51  3.000
 KJP  H17   C19  N18  108.61  3.000
 KJP  H17   C19  C16  106.50  3.000
 KJP  N18   C19  C16  107.13  3.000
 KJP  H17   C19  C20  109.37  3.000
 KJP  C16   C19  C20  113.67  3.000
 KJP  N18   C19  C20  111.33  3.000
 KJP  C25   C23  C24  120.33  3.000
 KJP  C25   C23  C21  117.73  3.000
 KJP  C24   C23  C21  121.93  3.000
 KJP  H18   C25  C23  119.37  3.000
 KJP  H18   C25  C26  119.16  3.000
 KJP  C23   C25  C26  121.44  3.000
 KJP  H19   C27  C28  117.87  3.000
 KJP  H19   C27  C26  121.50  3.000
 KJP  C28   C27  C26  120.62  3.000
 KJP  H22   C29  H21  108.07  3.000
 KJP  H22   C29  H20  107.00  3.000
 KJP  H21   C29  H20  108.10  3.000
 KJP  H22   C29  C28  111.79  3.000
 KJP  H21   C29  C28  110.84  3.000
 KJP  H20   C29  C28  110.86  3.000
 KJP  N30   C32  C34  106.07  3.000
 KJP  N30   C32  C33  123.28  3.000
 KJP  C34   C32  C33  130.64  3.000
 KJP  H28   C33  H27  108.00  3.000
 KJP  H28   C33  H26  107.61  3.000
 KJP  H27   C33  H26  107.63  3.000
 KJP  H28   C33  C32  109.89  3.000
 KJP  H27   C33  C32  112.09  3.000
 KJP  H26   C33  C32  111.45  3.000
 KJP  C35   C34  C32  104.89  3.000
 KJP  C35   C34  C02  126.80  3.000
 KJP  C32   C34  C02  128.28  3.000
 KJP  N37   C35  C36  122.14  3.000
 KJP  N37   C35  C34  110.60  3.000
 KJP  C36   C35  C34  127.26  3.000
 KJP  H31   C36  H30  106.88  3.000
 KJP  H31   C36  H29  108.12  3.000
 KJP  H30   C36  H29  108.07  3.000
 KJP  H31   C36  C35  111.47  3.000
 KJP  H30   C36  C35  111.10  3.000
 KJP  H29   C36  C35  111.02  3.000
 KJP  H35   C40  N38  120.83  3.000
 KJP  H35   C40  C41  129.25  3.000
 KJP  N38   C40  C41  109.92  3.000
 KJP  N15   C41  C42  127.19  3.000
 KJP  C42   C41  C40  106.91  3.000
 KJP  N15   C41  C40  125.87  3.000
 KJP  C50   C42  C43  119.63  3.000
 KJP  C50   C42  C41  134.22  3.000
 KJP  C43   C42  C41  106.15  3.000
 KJP  N38   C43  C44  130.02  3.000
 KJP  C44   C43  C42  121.79  3.000
 KJP  N38   C43  C42  108.19  3.000
 KJP  H36   C44  C45  120.46  3.000
 KJP  H36   C44  C43  121.88  3.000
 KJP  C45   C44  C43  117.67  3.000
 KJP  H37   C45  C46  120.07  3.000
 KJP  H37   C45  C44  118.55  3.000
 KJP  C46   C45  C44  121.38  3.000
 KJP  C50   C46  C47  117.75  3.000
 KJP  C47   C46  C45  121.71  3.000
 KJP  C50   C46  C45  120.55  3.000
 KJP  O49   C47  O48  122.60  3.000
 KJP  O48   C47  C46  113.29  3.000
 KJP  O49   C47  C46  124.12  3.000
 KJP  H38   C50  C46  120.45  3.000
 KJP  H38   C50  C42  120.57  3.000
 KJP  C46   C50  C42  118.98  3.000
 KJP  C41   N15  C16  118.58  3.000
 KJP  C41   N15  C14  118.88  3.000
 KJP  C16   N15  C14  121.06  3.000
 KJP  C19   N18  C01  129.23  3.000
 KJP  C19   N18  C13  120.05  3.000
 KJP  C01   N18  C13  108.75  3.000
 KJP  N37   N30  C32  112.68  3.000
 KJP  N37   N30  C31  120.54  3.000
 KJP  C32   N30  C31  126.74  3.000
 KJP  N30   N37  C35  105.75  3.000
 KJP  C43   N38  C40  108.83  3.000
 KJP  C43   N38  C39  125.25  3.000
 KJP  C40   N38  C39  125.91  3.000
 KJP  C11   O12  C26  121.07  3.000
 KJP  H39   O48  C47  109.69  3.000
 KJP  H8    C24  H7   107.96  3.000
 KJP  H8    C24  H6   106.98  3.000
 KJP  H7    C24  H6   107.92  3.000
 KJP  H8    C24  C23  111.51  3.000
 KJP  H7    C24  C23  110.76  3.000
 KJP  H6    C24  C23  111.52  3.000
 KJP  H25   C31  H24  108.76  3.000
 KJP  H25   C31  H23  108.75  3.000
 KJP  H24   C31  H23  108.97  3.000
 KJP  H25   C31  N30  110.66  3.000
 KJP  H24   C31  N30  111.27  3.000
 KJP  H23   C31  N30  108.38  3.000
 KJP  H34   C39  H33  108.46  3.000
 KJP  H34   C39  H32  108.56  3.000
 KJP  H33   C39  H32  108.94  3.000
 KJP  H34   C39  N38  109.14  3.000
 KJP  H33   C39  N38  110.79  3.000
 KJP  H32   C39  N38  110.89  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
 KJP  CONST_01  C06   C07  C08  C13   180.00   0.0  0
 KJP  CONST_02  C01   C07  C08  C13     0.00   0.0  0
 KJP  CONST_03  C07   C01  N18  C13     0.00   0.0  0
 KJP  CONST_04  C02   C01  N18  C13   180.00   0.0  0
 KJP  CONST_05  C26   C25  C23  C21     0.00   0.0  0
 KJP  CONST_06  C26   C27  C28  C21     0.00   0.0  0
 KJP  CONST_07  C25   C23  C21  C28     0.00   0.0  0
 KJP  CONST_08  C25   C26  C27  C28     0.00   0.0  0
 KJP  CONST_09  C05   C06  C07  C01     0.00   0.0  0
 KJP  CONST_10  C05   C03  C02  C01     0.00   0.0  0
 KJP  CONST_13  C08   C13  N18  C01     0.00   0.0  0
 KJP  CONST_14  C06   C05  C03  C02     0.00   0.0  0
 KJP  CONST_15  C06   C07  C01  C02     0.00   0.0  0
 KJP  CONST_16  C08   C07  C01  C02   180.00   0.0  0
 KJP  CONST_17  N30   C32  C34  C02   180.00   0.0  0
 KJP  CONST_18  N37   C35  C34  C02   180.00   0.0  0
 KJP  CONST_19  C07   C06  C05  C03     0.00   0.0  0
 KJP  CONST_20  C07   C01  C02  C03     0.00   0.0  0
 KJP  CONST_21  N18   C01  C02  C03   180.00   0.0  0
 KJP  CONST_24  C08   C07  C06  C05   180.00   0.0  0
 KJP  CONST_25  C34   C02  C03  C05   180.00   0.0  0
 KJP  CONST_26  N18   C01  C07  C06   180.00   0.0  0
 KJP  CONST_27  N18   C13  C08  C07     0.00   0.0  0
 KJP  CONST_28  C34   C02  C01  C07   180.00   0.0  0
 KJP  CONST_29  N18   C01  C07  C08     0.00   0.0  0
 KJP  CONST_30  C27   C28  C21  C23     0.00   0.0  0
 KJP  CONST_31  C27   C26  C25  C23     0.00   0.0  0
 KJP  CONST_32  N37   C35  C34  C32     0.00   0.0  0
 KJP  CONST_33  C35   N37  N30  C32     0.00   0.0  0
 KJP  CONST_34  N18   C01  C02  C34     0.00   0.0  0
 KJP  CONST_35  N37   N30  C32  C34     0.00   0.0  0
 KJP  CONST_36  N30   N37  C35  C34     0.00   0.0  0
 KJP  CONST_37  N30   C32  C34  C35     0.00   0.0  0
 KJP  CONST_38  C43   C42  C41  C40     0.00   0.0  0
 KJP  CONST_39  C50   C42  C41  C40   180.00   0.0  0
 KJP  CONST_40  C42   C43  N38  C40     0.00   0.0  0
 KJP  CONST_41  C44   C43  N38  C40   180.00   0.0  0
 KJP  CONST_42  C43   N38  C40  C41     0.00   0.0  0
 KJP  CONST_43  N38   C43  C42  C41     0.00   0.0  0
 KJP  CONST_44  C44   C43  C42  C41   180.00   0.0  0
 KJP  CONST_45  C46   C50  C42  C41   180.00   0.0  0
 KJP  CONST_46  N38   C40  C41  C42     0.00   0.0  0
 KJP  CONST_47  C45   C44  C43  C42     0.00   0.0  0
 KJP  CONST_48  C45   C46  C50  C42     0.00   0.0  0
 KJP  CONST_49  C46   C50  C42  C43     0.00   0.0  0
 KJP  CONST_50  C46   C45  C44  C43     0.00   0.0  0
 KJP  CONST_51  C50   C42  C43  C44     0.00   0.0  0
 KJP  CONST_52  C50   C46  C45  C44     0.00   0.0  0
 KJP  CONST_53  N38   C43  C44  C45   180.00   0.0  0
 KJP  CONST_54  N38   C43  C42  C50   180.00   0.0  0
 KJP  CONST_55  N15   C41  C42  C43   180.00   0.0  0
 KJP  CONST_56  N15   C41  C42  C50     0.00   0.0  0
 KJP  CONST_57  N38   C40  C41  N15   180.00   0.0  0
 KJP  CONST_58  C16   N15  C14  C13     0.00   0.0  0
 KJP  CONST_59  C41   N15  C14  C13   180.00   0.0  0
 KJP  CONST_60  C28   C21  C23  C24   180.00   0.0  0
 KJP  CONST_61  C26   C25  C23  C24   180.00   0.0  0
 KJP  CONST_62  C29   C28  C27  C26   180.00   0.0  0
 KJP  CONST_63  O12   C26  C27  C28   180.00   0.0  0
 KJP  CONST_64  C09   C08  C07  C01   180.00   0.0  0
 KJP  CONST_65  CL04  C03  C02  C01   180.00   0.0  0
 KJP  CONST_66  C33   C32  C34  C02     0.00   0.0  0
 KJP  CONST_67  C36   C35  C34  C02     0.00   0.0  0
 KJP  CONST_68  CL04  C03  C05  C06   180.00   0.0  0
 KJP  CONST_69  C09   C08  C07  C06     0.00   0.0  0
 KJP  CONST_70  N18   C13  C08  C09   180.00   0.0  0
 KJP  CONST_71  C14   C13  C08  C09     0.00   0.0  0
 KJP  CONST_72  C29   C28  C21  C23   180.00   0.0  0
 KJP  CONST_73  O12   C26  C25  C23   180.00   0.0  0
 KJP  CONST_74  CL22  C21  C23  C25   180.00   0.0  0
 KJP  CONST_75  CL22  C21  C28  C27   180.00   0.0  0
 KJP  CONST_76  C34   C32  N30  C31   180.00   0.0  0
 KJP  CONST_77  C35   N37  N30  C31   180.00   0.0  0
 KJP  CONST_78  C36   C35  C34  C32   180.00   0.0  0
 KJP  CONST_79  C35   C34  C32  C33   180.00   0.0  0
 KJP  CONST_80  N37   N30  C32  C33   180.00   0.0  0
 KJP  CONST_81  CL04  C03  C02  C34     0.00   0.0  0
 KJP  CONST_82  N30   N37  C35  C36   180.00   0.0  0
 KJP  CONST_83  C41   C40  N38  C39   180.00   0.0  0
 KJP  CONST_84  C42   C43  N38  C39   180.00   0.0  0
 KJP  CONST_85  C44   C43  N38  C39     0.00   0.0  0
 KJP  CONST_86  C47   C46  C50  C42   180.00   0.0  0
 KJP  CONST_87  C47   C46  C45  C44   180.00   0.0  0
 KJP  CONST_88  O17   C14  N15  C16   180.00   0.0  0
 KJP  CONST_89  O17   C14  N15  C41     0.00   0.0  0
 KJP  CONST_90  H18   C25  C23  C21   180.00   0.0  0
 KJP  CONST_91  H19   C27  C28  C21   180.00   0.0  0
 KJP  CONST_92  H10   C06  C07  C01   180.00   0.0  0
 KJP  CONST_93  H9    C05  C03  C02   180.00   0.0  0
 KJP  CONST_94  H38   C50  C42  C41     0.00   0.0  0
 KJP  CONST_95  H35   C40  C41  C42   180.00   0.0  0
 KJP  CONST_96  H36   C44  C43  C42   180.00   0.0  0
 KJP  CONST_97  H37   C45  C44  C43   180.00   0.0  0
 KJP  CONST_98  H39   O48  C47  C46   180.00   0.0  0
 KJP  Var_01    N15   C14  C13  C08  -175.05  30.0  1
 KJP  Var_02    C19   C16  N15  C14   -42.55  30.0  1
 KJP  Var_03    C40   C41  N15  C14   111.58  30.0  2
 KJP  Var_04    C07   C08  C09  C10    98.31  30.0  2
 KJP  Var_05    C25   C26  O12  C11  -172.87  30.0  1
 KJP  Var_06    O49   C47  C46  C45   179.82  30.0  2
 KJP  Var_07    H6    C24  C23  C21    62.11  30.0  2
 KJP  Var_08    H20   C29  C28  C21    59.45  30.0  2
 KJP  Var_09    H23   C31  N30  C32   170.17  30.0  2
 KJP  Var_10    H26   C33  C32  C34   114.41  30.0  2
 KJP  Var_11    H29   C36  C35  C34   174.54  30.0  2
 KJP  Var_12    H32   C39  N38  C40   117.73  30.0  2
 KJP  Var_13    C11   C10  C09  C08   -49.39  30.0  1
 KJP  Var_14    H13   C11  O12  C26   -89.86  30.0  3
 KJP  Var_15    O12   C11  C10  C09   -65.58  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
 KJP  chir_01  C19  N18  C20  C16  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
 KJP  plan-1  C02   0.020
 KJP  plan-1  C32   0.020
 KJP  plan-1  C33   0.020
 KJP  plan-1  C34   0.020
 KJP  plan-1  C35   0.020
 KJP  plan-1  C36   0.020
 KJP  plan-1  N30   0.020
 KJP  plan-1  N37   0.020
 KJP  plan-1  C31   0.020
 KJP  plan-2  C21   0.020
 KJP  plan-2  C26   0.020
 KJP  plan-2  C28   0.020
 KJP  plan-2  C23   0.020
 KJP  plan-2  C25   0.020
 KJP  plan-2  C27   0.020
 KJP  plan-2  C29   0.020
 KJP  plan-2  O12   0.020
 KJP  plan-2  CL22  0.020
 KJP  plan-2  H18   0.020
 KJP  plan-2  H19   0.020
 KJP  plan-2  C24   0.020
 KJP  plan-3  C13   0.020
 KJP  plan-3  C01   0.020
 KJP  plan-3  C02   0.020
 KJP  plan-3  C03   0.020
 KJP  plan-3  C05   0.020
 KJP  plan-3  C06   0.020
 KJP  plan-3  C07   0.020
 KJP  plan-3  C08   0.020
 KJP  plan-3  C09   0.020
 KJP  plan-3  C14   0.020
 KJP  plan-3  C19   0.020
 KJP  plan-3  C34   0.020
 KJP  plan-3  N18   0.020
 KJP  plan-3  H9    0.020
 KJP  plan-3  H10   0.020
 KJP  plan-3  CL04  0.020
 KJP  plan-4  C40   0.020
 KJP  plan-4  C41   0.020
 KJP  plan-4  C42   0.020
 KJP  plan-4  C43   0.020
 KJP  plan-4  C44   0.020
 KJP  plan-4  C45   0.020
 KJP  plan-4  C46   0.020
 KJP  plan-4  C47   0.020
 KJP  plan-4  C50   0.020
 KJP  plan-4  N15   0.020
 KJP  plan-4  N38   0.020
 KJP  plan-4  H35   0.020
 KJP  plan-4  H36   0.020
 KJP  plan-4  H37   0.020
 KJP  plan-4  H38   0.020
 KJP  plan-4  C39   0.020
 KJP  plan-5  C13   0.020
 KJP  plan-5  C14   0.020
 KJP  plan-5  C16   0.020
 KJP  plan-5  C41   0.020
 KJP  plan-5  N15   0.020
 KJP  plan-5  O17   0.020
 KJP  plan-6  C46   0.020
 KJP  plan-6  C47   0.020
 KJP  plan-6  O48   0.020
 KJP  plan-6  O49   0.020
 KJP  plan-6  H39   0.020

