# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 19:54:39 2022
#   Inital geometry file: a 169 line input string
#   Ligand name: 4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4C[C@@H]5CC[C@H](C4)N5)c6cccc7cccc(C)c67
#
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
 05I  05I  "4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine"  ligand  75  37  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_05I
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
 05I  C4   C  CR6   0   0.202  -2.9129  -12.3127  11.5254
 05I  C5   C  CR6   0  -0.062  -2.8527  -12.9388  10.2934
 05I  C6   C  CR6   0   0.537  -1.9479  -12.3560   9.3648
 05I  N1   N  N     0  -0.530  -1.3077  -11.2250   9.6760
 05I  N3   N  N     0  -0.493  -2.2126  -11.2228  11.8507
 05I  C2   C  CR6   0   0.561  -1.4691  -10.7270  10.8820
 05I  CAH  C  CH2   0  -0.504  -3.8311  -14.0373   9.9682
 05I  CAI  C  CH2   0  -0.323  -5.0052  -14.0270  10.9324
 05I  CAK  C  CH2   0  -0.347  -3.8519  -12.7799  12.6004
 05I  CAM  C  CH2   0  -0.177   0.0253   -8.9868  10.2587
 05I  CAN  C  CH2   0  -0.311  -1.1262  -12.0473   7.0715
 05I  CAO  C  CR15  0  -0.137   0.2294  -12.6043   6.6337
 05I  CAQ  C  CR15  0  -0.126  -0.2817  -14.6907   7.3531
 05I  CAR  C  CH2   0  -0.320  -1.6781  -14.2905   7.8451
 05I  CAS  C  CR6   0   0.243  -5.3102  -14.5170  13.3145
 05I  CAT  C  CR16  0  -0.311  -6.6632  -14.2705  13.2753
 05I  CAU  C  CR16  0  -0.256  -7.5145  -14.6473  14.3268
 05I  CAV  C  CR16  0  -0.325  -6.9891  -15.2309  15.4417
 05I  CAW  C  CR66  0   0.099  -5.6061  -15.5177  15.5214
 05I  CAX  C  CR66  0   0.074  -4.7363  -15.2149  14.4286
 05I  CAY  C  CR16  0  -0.335  -5.1018  -16.1319  16.6907
 05I  CAZ  C  CR16  0  -0.240  -3.7848  -16.4726  16.7755
 05I  CBA  C  CR16  0  -0.317  -2.9425  -16.2511  15.6733
 05I  CBB  C  CR6   0   0.053  -3.3722  -15.6548  14.5087
 05I  CBC  C  CH3   0  -0.726  -2.3714  -15.5926  13.3832
 05I  CBD  C  CR15  0  -0.078   0.7560   -7.8544  10.9527
 05I  CBF  C  CH2   0  -0.263   0.3183   -6.3532  12.7180
 05I  CBG  C  CH2   0  -0.449   0.8743   -7.6074  13.3676
 05I  CBH  C  CH2   0  -0.483   1.5682   -8.2916  12.1899
 05I  CBJ  C  CH2   0  -0.450   0.8011  -14.2228   8.3357
 05I  CBK  C  CH2   0  -0.451   1.1628  -12.8070   7.8337
 05I  NAG  N  NT    0  -0.491  -1.7199  -12.8616   8.1243
 05I  NAJ  N  NT    0  -0.506  -4.4754  -14.0457  12.2816
 05I  NAP  N  NR15  0  -0.578   0.0944  -13.9728   6.1399
 05I  NBE  N  NR5   0  -0.424  -0.1709   -6.8379  11.4427
 05I  OAL  O  O2    0  -0.450  -0.8229   -9.6129  11.2121
 05I  H1   H  HCH2  0   0.252  -4.1992  -13.9182   8.9458
 05I  H2   H  HCH2  0   0.249  -3.3698  -15.0267  10.0217
 05I  H3   H  HCH2  0   0.214  -5.6467  -13.1520  10.7422
 05I  H4   H  HCH2  0   0.257  -5.6155  -14.9161  10.7725
 05I  H5   H  HCH2  0   0.272  -3.2992  -12.8510  13.5398
 05I  H6   H  HCH2  0   0.250  -4.6050  -11.9873  12.7498
 05I  H7   H  HCH2  0   0.229  -0.5652   -8.6108   9.4168
 05I  H8   H  HCH2  0   0.231   0.7494   -9.6991   9.8530
 05I  H9   H  HCH2  0   0.264  -1.0355  -11.0209   7.4156
 05I  H10  H  HCH2  0   0.243  -1.8047  -12.0505   6.2095
 05I  H11  H  HCR5  0   0.236   0.6532  -11.9502   5.8680
 05I  H12  H  HCR5  0   0.240  -0.2707  -15.7710   7.1893
 05I  H13  H  HCH2  0   0.243  -2.4267  -14.5558   7.0901
 05I  H14  H  HCH2  0   0.262  -1.8994  -14.8546   8.7453
 05I  H15  H  HCR6  0   0.261  -7.0838  -13.7450  12.4274
 05I  H16  H  HCR6  0   0.254  -8.5743  -14.4384  14.2595
 05I  H17  H  HCR6  0   0.250  -7.6226  -15.4926  16.2805
 05I  H18  H  HCR6  0   0.251  -5.7824  -16.3302  17.5099
 05I  H19  H  HCR6  0   0.252  -3.3898  -16.9400  17.6682
 05I  H20  H  HCR6  0   0.248  -1.9143  -16.5871  15.7340
 05I  H21  H  HCH3  0   0.243  -2.0115  -14.5849  13.1785
 05I  H22  H  HCH3  0   0.239  -1.5013  -16.1916  13.6514
 05I  H23  H  HCH3  0   0.246  -2.7726  -15.9829  12.4509
 05I  H24  H  HCR5  0   0.223   1.4416   -7.4337  10.2000
 05I  H25  H  HCH2  0   0.184   1.1169   -5.6003  12.6008
 05I  H26  H  HCH2  0   0.228  -0.4862   -5.8858  13.2913
 05I  H27  H  HCH2  0   0.226   0.0592   -8.2242  13.7503
 05I  H28  H  HCH2  0   0.233   1.5506   -7.3929  14.1946
 05I  H29  H  HCH2  0   0.243   1.6252   -9.3748  12.3007
 05I  H30  H  HCH2  0   0.235   2.5924   -7.9267  12.1003
 05I  H31  H  HCH3  0   0.230  -1.2414   -5.1335  10.9030
 05I  H32  H  HCH3  0   0.190   0.3896   -5.1911  10.2144
 05I  H33  H  HCH3  0   0.231  -0.8920   -6.2311   9.5754
 05I  H34  H  HCH2  0   0.233   0.4476  -14.2290   9.3678
 05I  H35  H  HCH2  0   0.244   1.6639  -14.8876   8.2892
 05I  H36  H  HCH2  0   0.240   2.2034  -12.7622   7.5116
 05I  H37  H  HCH2  0   0.244   1.0198  -12.0379   8.5920
 05I  H38  H  HNR5  0   0.341  -0.6238  -14.0449   5.4256
 05I  CBI  C  CH3   0  -0.521  -0.4838   -5.8026  10.4922

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
 05I  NAP  CAO  single    1.461  0.020  1.461
 05I  NAP  CAQ  single    1.459  0.020  1.459
 05I  CAO  CAN  single    1.530  0.020  1.530
 05I  CAO  CBK  single    1.534  0.020  1.534
 05I  CAN  NAG  single    1.457  0.020  1.457
 05I  CAQ  CAR  single    1.534  0.020  1.534
 05I  CAQ  CBJ  single    1.535  0.020  1.535
 05I  CBK  CBJ  single    1.545  0.020  1.545
 05I  CAR  NAG  single    1.457  0.020  1.457
 05I  NAG  C6   single    1.359  0.020  1.359
 05I  C6   N1   aromatic  1.336  0.020  1.336
 05I  C6   C5   aromatic  1.422  0.020  1.422
 05I  N1   C2   aromatic  1.315  0.020  1.315
 05I  CAH  C5   single    1.507  0.020  1.507
 05I  CAH  CAI  single    1.519  0.020  1.519
 05I  CAM  CBD  single    1.516  0.020  1.516
 05I  CAM  OAL  single    1.421  0.020  1.421
 05I  C5   C4   aromatic  1.383  0.020  1.383
 05I  CBI  NBE  single    1.440  0.020  1.440
 05I  CBD  NBE  single    1.460  0.020  1.460
 05I  CBD  CBH  single    1.543  0.020  1.543
 05I  C2   OAL  single    1.330  0.020  1.330
 05I  C2   N3   aromatic  1.318  0.020  1.318
 05I  CAI  NAJ  single    1.450  0.020  1.450
 05I  NBE  CBF  single    1.449  0.020  1.449
 05I  C4   N3   aromatic  1.336  0.020  1.336
 05I  C4   CAK  single    1.502  0.020  1.502
 05I  CBH  CBG  single    1.529  0.020  1.529
 05I  NAJ  CAK  single    1.447  0.020  1.447
 05I  NAJ  CAS  single    1.409  0.020  1.409
 05I  CBF  CBG  single    1.518  0.020  1.518
 05I  CAS  CAT  aromatic  1.376  0.020  1.376
 05I  CAS  CAX  aromatic  1.435  0.020  1.435
 05I  CAT  CAU  aromatic  1.404  0.020  1.404
 05I  CBC  CBB  single    1.507  0.020  1.507
 05I  CAU  CAV  aromatic  1.364  0.020  1.364
 05I  CAX  CBB  aromatic  1.436  0.020  1.436
 05I  CAX  CAW  aromatic  1.429  0.020  1.429
 05I  CBB  CBA  aromatic  1.377  0.020  1.377
 05I  CAV  CAW  aromatic  1.415  0.020  1.415
 05I  CAW  CAY  aromatic  1.414  0.020  1.414
 05I  CBA  CAZ  aromatic  1.405  0.020  1.405
 05I  CAY  CAZ  aromatic  1.363  0.020  1.363
 05I  CAH  H1   single    0.970  0.020  1.090
 05I  CAH  H2   single    0.970  0.020  1.090
 05I  CAI  H3   single    0.970  0.020  1.090
 05I  CAI  H4   single    0.970  0.020  1.090
 05I  CAK  H5   single    0.970  0.020  1.090
 05I  CAK  H6   single    0.970  0.020  1.090
 05I  CAM  H7   single    0.970  0.020  1.090
 05I  CAM  H8   single    0.970  0.020  1.090
 05I  CAN  H9   single    0.970  0.020  1.090
 05I  CAN  H10  single    0.970  0.020  1.090
 05I  CAO  H11  single    0.970  0.020  1.090
 05I  CAQ  H12  single    0.970  0.020  1.090
 05I  CAR  H13  single    0.970  0.020  1.090
 05I  CAR  H14  single    0.970  0.020  1.090
 05I  CAT  H15  single    0.930  0.020  1.080
 05I  CAU  H16  single    0.930  0.020  1.080
 05I  CAV  H17  single    0.930  0.020  1.080
 05I  CAY  H18  single    0.930  0.020  1.080
 05I  CAZ  H19  single    0.930  0.020  1.080
 05I  CBA  H20  single    0.930  0.020  1.080
 05I  CBC  H21  single    0.970  0.020  1.090
 05I  CBC  H22  single    0.970  0.020  1.090
 05I  CBC  H23  single    0.970  0.020  1.090
 05I  CBD  H24  single    0.970  0.020  1.090
 05I  CBF  H25  single    0.970  0.020  1.090
 05I  CBF  H26  single    0.970  0.020  1.090
 05I  CBG  H27  single    0.970  0.020  1.090
 05I  CBG  H28  single    0.970  0.020  1.090
 05I  CBH  H29  single    0.970  0.020  1.090
 05I  CBH  H30  single    0.970  0.020  1.090
 05I  CBI  H31  single    0.970  0.020  1.090
 05I  CBI  H32  single    0.970  0.020  1.090
 05I  CBI  H33  single    0.970  0.020  1.090
 05I  CBJ  H34  single    0.970  0.020  1.090
 05I  CBJ  H35  single    0.970  0.020  1.090
 05I  CBK  H36  single    0.970  0.020  1.090
 05I  CBK  H37  single    0.970  0.020  1.090
 05I  NAP  H38  single    0.890  0.020  1.040

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
 05I  CAK  C4   N3   114.04  3.000
 05I  CAK  C4   C5   121.59  3.000
 05I  N3   C4   C5   124.29  3.000
 05I  CAH  C5   C6   124.84  3.000
 05I  CAH  C5   C4   119.61  3.000
 05I  C6   C5   C4   115.08  3.000
 05I  NAG  C6   N1   116.56  3.000
 05I  N1   C6   C5   119.98  3.000
 05I  NAG  C6   C5   123.41  3.000
 05I  C2   N1   C6   118.39  3.000
 05I  C2   N3   C4   115.07  3.000
 05I  OAL  C2   N3   114.01  3.000
 05I  N3   C2   N1   126.94  3.000
 05I  OAL  C2   N1   119.05  3.000
 05I  H2   CAH  H1   106.65  3.000
 05I  H2   CAH  CAI  107.54  3.000
 05I  H1   CAH  CAI  109.43  3.000
 05I  H2   CAH  C5   112.04  3.000
 05I  H1   CAH  C5   109.94  3.000
 05I  CAI  CAH  C5   111.09  3.000
 05I  H4   CAI  H3   107.25  3.000
 05I  H4   CAI  NAJ  109.30  3.000
 05I  H3   CAI  NAJ  112.57  3.000
 05I  H4   CAI  CAH  109.51  3.000
 05I  H3   CAI  CAH  110.24  3.000
 05I  NAJ  CAI  CAH  107.95  3.000
 05I  H6   CAK  H5   106.00  3.000
 05I  H6   CAK  NAJ  111.36  3.000
 05I  H5   CAK  NAJ  110.53  3.000
 05I  H6   CAK  C4   107.47  3.000
 05I  H5   CAK  C4   108.63  3.000
 05I  NAJ  CAK  C4   112.58  3.000
 05I  H8   CAM  H7   107.19  3.000
 05I  H8   CAM  OAL  110.91  3.000
 05I  H7   CAM  OAL  110.19  3.000
 05I  H8   CAM  CBD  109.71  3.000
 05I  H7   CAM  CBD  110.82  3.000
 05I  OAL  CAM  CBD  108.04  3.000
 05I  H10  CAN  H9   107.65  3.000
 05I  H10  CAN  NAG  108.30  3.000
 05I  H9   CAN  NAG  109.46  3.000
 05I  H10  CAN  CAO  108.79  3.000
 05I  H9   CAN  CAO  111.15  3.000
 05I  NAG  CAN  CAO  111.37  3.000
 05I  H11  CAO  NAP  111.08  3.000
 05I  H11  CAO  CBK  113.04  3.000
 05I  NAP  CAO  CBK  101.35  3.000
 05I  H11  CAO  CAN  109.05  3.000
 05I  CBK  CAO  CAN  111.32  3.000
 05I  NAP  CAO  CAN  110.85  3.000
 05I  H12  CAQ  NAP  111.06  3.000
 05I  H12  CAQ  CBJ  112.96  3.000
 05I  NAP  CAQ  CBJ  101.56  3.000
 05I  H12  CAQ  CAR  108.37  3.000
 05I  CBJ  CAQ  CAR  110.94  3.000
 05I  NAP  CAQ  CAR  111.91  3.000
 05I  H14  CAR  H13  107.84  3.000
 05I  H14  CAR  NAG  110.19  3.000
 05I  H13  CAR  NAG  110.49  3.000
 05I  H14  CAR  CAQ  108.43  3.000
 05I  H13  CAR  CAQ  109.75  3.000
 05I  NAG  CAR  CAQ  110.09  3.000
 05I  NAJ  CAS  CAX  119.66  3.000
 05I  CAX  CAS  CAT  120.18  3.000
 05I  NAJ  CAS  CAT  120.12  3.000
 05I  H15  CAT  CAU  118.76  3.000
 05I  H15  CAT  CAS  119.43  3.000
 05I  CAU  CAT  CAS  121.79  3.000
 05I  H16  CAU  CAV  120.71  3.000
 05I  H16  CAU  CAT  119.68  3.000
 05I  CAV  CAU  CAT  119.57  3.000
 05I  H17  CAV  CAW  118.63  3.000
 05I  H17  CAV  CAU  120.74  3.000
 05I  CAW  CAV  CAU  120.62  3.000
 05I  CAY  CAW  CAX  120.49  3.000
 05I  CAY  CAW  CAV  118.90  3.000
 05I  CAX  CAW  CAV  120.60  3.000
 05I  CBB  CAX  CAW  118.08  3.000
 05I  CAW  CAX  CAS  116.97  3.000
 05I  CBB  CAX  CAS  124.93  3.000
 05I  H18  CAY  CAZ  120.95  3.000
 05I  H18  CAY  CAW  118.74  3.000
 05I  CAZ  CAY  CAW  120.31  3.000
 05I  H19  CAZ  CBA  119.76  3.000
 05I  H19  CAZ  CAY  120.79  3.000
 05I  CBA  CAZ  CAY  119.42  3.000
 05I  H20  CBA  CBB  118.54  3.000
 05I  H20  CBA  CAZ  118.43  3.000
 05I  CBB  CBA  CAZ  123.01  3.000
 05I  CBC  CBB  CBA  116.24  3.000
 05I  CBA  CBB  CAX  118.45  3.000
 05I  CBC  CBB  CAX  125.21  3.000
 05I  H23  CBC  H22  107.95  3.000
 05I  H23  CBC  H21  107.02  3.000
 05I  H22  CBC  H21  106.91  3.000
 05I  H23  CBC  CBB  112.36  3.000
 05I  H22  CBC  CBB  108.88  3.000
 05I  H21  CBC  CBB  113.44  3.000
 05I  H24  CBD  NBE  111.00  3.000
 05I  H24  CBD  CBH  109.17  3.000
 05I  NBE  CBD  CBH  105.20  3.000
 05I  H24  CBD  CAM  105.81  3.000
 05I  CBH  CBD  CAM  114.15  3.000
 05I  NBE  CBD  CAM  111.58  3.000
 05I  H26  CBF  H25  107.25  3.000
 05I  H26  CBF  NBE  110.86  3.000
 05I  H25  CBF  NBE  112.26  3.000
 05I  H26  CBF  CBG  113.48  3.000
 05I  H25  CBF  CBG  110.12  3.000
 05I  NBE  CBF  CBG  102.94  3.000
 05I  H28  CBG  H27  107.97  3.000
 05I  H28  CBG  CBH  113.03  3.000
 05I  H27  CBG  CBH  110.87  3.000
 05I  H28  CBG  CBF  112.92  3.000
 05I  H27  CBG  CBF  110.09  3.000
 05I  CBH  CBG  CBF  101.91  3.000
 05I  H30  CBH  H29  106.95  3.000
 05I  H30  CBH  CBG  109.86  3.000
 05I  H29  CBH  CBG  112.96  3.000
 05I  H30  CBH  CBD  109.48  3.000
 05I  H29  CBH  CBD  112.98  3.000
 05I  CBG  CBH  CBD  104.60  3.000
 05I  H35  CBJ  H34  107.06  3.000
 05I  H35  CBJ  CBK  111.08  3.000
 05I  H34  CBJ  CBK  112.86  3.000
 05I  H35  CBJ  CAQ  110.19  3.000
 05I  H34  CBJ  CAQ  112.04  3.000
 05I  CBK  CBJ  CAQ  103.67  3.000
 05I  H37  CBK  H36  107.57  3.000
 05I  H37  CBK  CBJ  112.95  3.000
 05I  H36  CBK  CBJ  110.92  3.000
 05I  H37  CBK  CAO  111.80  3.000
 05I  H36  CBK  CAO  110.14  3.000
 05I  CBJ  CBK  CAO  103.47  3.000
 05I  CAR  NAG  CAN  113.46  3.000
 05I  CAR  NAG  C6   123.01  3.000
 05I  CAN  NAG  C6   121.32  3.000
 05I  CAS  NAJ  CAK  112.73  3.000
 05I  CAS  NAJ  CAI  118.03  3.000
 05I  CAK  NAJ  CAI  110.57  3.000
 05I  H38  NAP  CAQ  111.57  3.000
 05I  H38  NAP  CAO  111.69  3.000
 05I  CAQ  NAP  CAO  101.75  3.000
 05I  CBI  NBE  CBF  114.44  3.000
 05I  CBF  NBE  CBD  108.29  3.000
 05I  CBI  NBE  CBD  114.64  3.000
 05I  CAM  OAL  C2   119.51  3.000
 05I  H33  CBI  H32  107.62  3.000
 05I  H33  CBI  H31  107.30  3.000
 05I  H32  CBI  H31  107.76  3.000
 05I  H33  CBI  NBE  110.71  3.000
 05I  H32  CBI  NBE  113.16  3.000
 05I  H31  CBI  NBE  110.08  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
 05I  CONST_01  N1   C6   C5   C4      0.00   0.0  0
 05I  CONST_02  N1   C2   N3   C4      0.00   0.0  0
 05I  CONST_03  CAS  NAJ  CAK  C4    180.00   0.0  0
 05I  CONST_04  C2   N1   C6   C5      0.00   0.0  0
 05I  CONST_05  C2   N3   C4   C5      0.00   0.0  0
 05I  CONST_06  N3   C2   N1   C6      0.00   0.0  0
 05I  CONST_07  N3   C4   C5   C6      0.00   0.0  0
 05I  CONST_08  CAV  CAU  CAT  CAS     0.00   0.0  0
 05I  CONST_09  CBA  CBB  CAX  CAS   180.00   0.0  0
 05I  CONST_10  CAV  CAW  CAX  CAS     0.00   0.0  0
 05I  CONST_11  CAY  CAW  CAX  CAS   180.00   0.0  0
 05I  CONST_12  CBB  CAX  CAS  CAT   180.00   0.0  0
 05I  CONST_13  CAW  CAX  CAS  CAT     0.00   0.0  0
 05I  CONST_14  CAW  CAV  CAU  CAT     0.00   0.0  0
 05I  CONST_15  CAX  CAS  CAT  CAU     0.00   0.0  0
 05I  CONST_16  CAX  CAW  CAV  CAU     0.00   0.0  0
 05I  CONST_17  CAY  CAW  CAV  CAU   180.00   0.0  0
 05I  CONST_18  CBB  CAX  CAW  CAV   180.00   0.0  0
 05I  CONST_19  CAZ  CAY  CAW  CAV   180.00   0.0  0
 05I  CONST_20  CBA  CBB  CAX  CAW     0.00   0.0  0
 05I  CONST_21  CBA  CAZ  CAY  CAW     0.00   0.0  0
 05I  CONST_22  CAZ  CBA  CBB  CAX     0.00   0.0  0
 05I  CONST_23  CAZ  CAY  CAW  CAX     0.00   0.0  0
 05I  CONST_24  CBB  CAX  CAW  CAY     0.00   0.0  0
 05I  CONST_25  CBB  CBA  CAZ  CAY     0.00   0.0  0
 05I  CONST_26  NAG  C6   C5   C4    180.00   0.0  0
 05I  CONST_27  NAG  C6   N1   C2    180.00   0.0  0
 05I  CONST_28  NAG  C6   C5   CAH     0.00   0.0  0
 05I  CONST_29  NAJ  CAS  CAT  CAU   180.00   0.0  0
 05I  CONST_30  NAJ  CAS  CAX  CAW   180.00   0.0  0
 05I  CONST_31  NAJ  CAS  CAX  CBB     0.00   0.0  0
 05I  CONST_32  OAL  C2   N3   C4    180.00   0.0  0
 05I  CONST_33  OAL  C2   N1   C6    180.00   0.0  0
 05I  CONST_34  CBC  CBB  CAX  CAS     0.00   0.0  0
 05I  CONST_35  CBC  CBB  CAX  CAW   180.00   0.0  0
 05I  CONST_36  CBC  CBB  CBA  CAZ   180.00   0.0  0
 05I  CONST_37  H16  CAU  CAT  CAS   180.00   0.0  0
 05I  CONST_38  H17  CAV  CAU  CAT   180.00   0.0  0
 05I  CONST_39  H15  CAT  CAU  CAV   180.00   0.0  0
 05I  CONST_40  H18  CAY  CAW  CAV     0.00   0.0  0
 05I  CONST_41  H16  CAU  CAV  CAW   180.00   0.0  0
 05I  CONST_42  H19  CAZ  CAY  CAW   180.00   0.0  0
 05I  CONST_43  H15  CAT  CAS  CAX   180.00   0.0  0
 05I  CONST_44  H20  CBA  CBB  CAX   180.00   0.0  0
 05I  CONST_45  H17  CAV  CAW  CAX   180.00   0.0  0
 05I  CONST_46  H18  CAY  CAW  CAX   180.00   0.0  0
 05I  CONST_47  H17  CAV  CAW  CAY     0.00   0.0  0
 05I  CONST_48  H20  CBA  CAZ  CAY   180.00   0.0  0
 05I  CONST_49  H18  CAY  CAZ  CBA   180.00   0.0  0
 05I  CONST_50  H19  CAZ  CBA  CBB   180.00   0.0  0
 05I  CONST_51  H15  CAT  CAS  NAJ     0.00   0.0  0
 05I  Var_01    CAI  CAH  C5   C4     16.00  30.0  1
 05I  Var_02    CAI  NAJ  CAK  C4    -48.16  30.0  1
 05I  Var_03    CAN  NAG  C6   C5    160.95  30.0  1
 05I  Var_04    CAR  NAG  C6   C5    -37.03  30.0  1
 05I  Var_05    NAJ  CAI  CAH  C5    -52.55  30.0  1
 05I  Var_06    NAJ  CAK  C4   C5      9.92  30.0  1
 05I  Var_07    CAO  CAN  NAG  C6    116.60  30.0  1
 05I  Var_08    CAQ  CAR  NAG  C6   -116.84  30.0  1
 05I  Var_09    CAI  CAH  C5   C6   -155.73  30.0  1
 05I  Var_10    CAN  NAG  C6   N1    -16.59  30.0  1
 05I  Var_11    CAR  NAG  C6   N1    145.43  30.0  1
 05I  Var_12    NAJ  CAK  C4   N3   -173.14  30.0  1
 05I  Var_13    CAK  NAJ  CAI  CAH    70.62  30.0  1
 05I  Var_14    CAS  NAJ  CAI  CAH  -157.51  30.0  1
 05I  Var_15    CAT  CAS  NAJ  CAI   -35.18  30.0  2
 05I  Var_16    CAX  CAS  NAJ  CAI   146.94  30.0  2
 05I  Var_17    CAT  CAS  NAJ  CAK    95.71  30.0  2
 05I  Var_18    CAX  CAS  NAJ  CAK   -82.17  30.0  2
 05I  Var_19    CAQ  CAR  NAG  CAN    46.45  30.0  1
 05I  Var_20    CAR  NAG  CAN  CAO   -47.01  30.0  1
 05I  Var_21    CAQ  CBJ  CBK  CAO     1.06  30.0  3
 05I  Var_22    CBG  CBF  NBE  CBD   -37.48  30.0  1
 05I  Var_23    CBF  CBG  CBH  CBD   -29.77  30.0  1
 05I  Var_24    NBE  CBF  CBG  CBH    40.92  30.0  1
 05I  Var_25    CBI  NBE  CBF  CBG  -166.73  30.0  1
 05I  Var_26    H1   CAH  C5   C4    137.28  30.0  1
 05I  Var_27    H2   CAH  C5   C4   -104.31  30.0  1
 05I  Var_28    H3   CAI  CAH  C5     70.78  30.0  1
 05I  Var_29    H4   CAI  CAH  C5   -171.45  30.0  1
 05I  Var_30    H5   CAK  C4   C5    132.67  30.0  1
 05I  Var_31    H6   CAK  C4   C5   -113.05  30.0  1
 05I  Var_32    H9   CAN  NAG  C6     -6.71  30.0  1
 05I  Var_33    H10  CAN  NAG  C6   -123.82  30.0  1
 05I  Var_34    H13  CAR  NAG  C6    121.78  30.0  1
 05I  Var_35    H14  CAR  NAG  C6      2.71  30.0  1
 05I  Var_36    H1   CAH  C5   C6    -34.45  30.0  1
 05I  Var_37    H2   CAH  C5   C6     83.96  30.0  1
 05I  Var_38    H5   CAK  C4   N3    -50.38  30.0  1
 05I  Var_39    H6   CAK  C4   N3     63.89  30.0  1
 05I  Var_40    H5   CAK  NAJ  CAI  -169.85  30.0  1
 05I  Var_41    H6   CAK  NAJ  CAI    72.61  30.0  1
 05I  Var_42    H3   CAI  NAJ  CAK   -51.27  30.0  1
 05I  Var_43    H4   CAI  NAJ  CAK  -170.34  30.0  1
 05I  Var_44    H13  CAR  NAG  CAN   -74.93  30.0  1
 05I  Var_45    H14  CAR  NAG  CAN   166.00  30.0  1
 05I  Var_46    H34  CBJ  CBK  CAO  -120.38  30.0  3
 05I  Var_47    H35  CBJ  CBK  CAO   119.38  30.0  3
 05I  Var_48    H36  CBK  CBJ  CAQ  -117.01  30.0  3
 05I  Var_49    H37  CBK  CBJ  CAQ   122.13  30.0  3
 05I  Var_50    H9   CAN  NAG  CAR  -170.31  30.0  1
 05I  Var_51    H10  CAN  NAG  CAR    72.58  30.0  1
 05I  Var_52    H3   CAI  NAJ  CAS    80.59  30.0  1
 05I  Var_53    H4   CAI  NAJ  CAS   -38.47  30.0  1
 05I  Var_54    H5   CAK  NAJ  CAS    55.61  30.0  1
 05I  Var_55    H6   CAK  NAJ  CAS   -61.94  30.0  1
 05I  Var_56    H25  CBF  NBE  CBD    80.91  30.0  1
 05I  Var_57    H26  CBF  NBE  CBD  -159.16  30.0  1
 05I  Var_58    H27  CBG  CBH  CBD    87.36  30.0  1
 05I  Var_59    H28  CBG  CBH  CBD  -151.25  30.0  1
 05I  Var_60    H29  CBH  CBG  CBF  -153.03  30.0  1
 05I  Var_61    H30  CBH  CBG  CBF    87.65  30.0  1
 05I  Var_62    H25  CBF  CBG  CBH   -78.96  30.0  1
 05I  Var_63    H26  CBF  CBG  CBH   160.80  30.0  1
 05I  Var_64    H1   CAH  CAI  NAJ  -174.13  30.0  1
 05I  Var_65    H2   CAH  CAI  NAJ    70.39  30.0  1
 05I  Var_66    H27  CBG  CBF  NBE   -76.78  30.0  1
 05I  Var_67    H28  CBG  CBF  NBE   162.47  30.0  1
 05I  Var_68    CAM  OAL  C2   N1     -0.02  30.0  2
 05I  Var_69    CAM  OAL  C2   N3    179.30  30.0  2
 05I  Var_70    CBD  CAM  OAL  C2   -173.04  30.0  1
 05I  Var_71    H21  CBC  CBB  CAX    73.78  30.0  2
 05I  Var_72    H22  CBC  CBB  CAX  -167.32  30.0  2
 05I  Var_73    H23  CBC  CBB  CAX   -47.78  30.0  2
 05I  Var_74    H21  CBC  CBB  CBA  -109.93  30.0  2
 05I  Var_75    H22  CBC  CBB  CBA     8.98  30.0  2
 05I  Var_76    H23  CBC  CBB  CBA   128.52  30.0  2
 05I  Var_77    H31  CBI  NBE  CBD   175.29  30.0  3
 05I  Var_78    H32  CBI  NBE  CBD   -64.08  30.0  3
 05I  Var_79    H33  CBI  NBE  CBD    56.82  30.0  3
 05I  Var_80    H31  CBI  NBE  CBF   -58.71  30.0  3
 05I  Var_81    H32  CBI  NBE  CBF    61.92  30.0  3
 05I  Var_82    H33  CBI  NBE  CBF  -177.18  30.0  3
 05I  Var_83    H25  CBF  NBE  CBI   -48.33  30.0  1
 05I  Var_84    H26  CBF  NBE  CBI    71.60  30.0  1
 05I  Var_85    H7   CAM  OAL  C2     65.76  30.0  1
 05I  Var_86    H8   CAM  OAL  C2    -52.76  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
 05I  chir_01  CAO  NAP  CAN  CBK  negativ
 05I  chir_02  CAQ  NAP  CBJ  CAR  negativ
 05I  chir_03  CBD  CAM  NBE  CBH  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
 05I  plan-1  C4   0.020
 05I  plan-1  C5   0.020
 05I  plan-1  C6   0.020
 05I  plan-1  N1   0.020
 05I  plan-1  N3   0.020
 05I  plan-1  C2   0.020
 05I  plan-1  CAH  0.020
 05I  plan-1  CAK  0.020
 05I  plan-1  NAG  0.020
 05I  plan-1  OAL  0.020
 05I  plan-2  CAS  0.020
 05I  plan-2  CAT  0.020
 05I  plan-2  CAU  0.020
 05I  plan-2  CAV  0.020
 05I  plan-2  CAW  0.020
 05I  plan-2  CAX  0.020
 05I  plan-2  CAY  0.020
 05I  plan-2  CAZ  0.020
 05I  plan-2  CBA  0.020
 05I  plan-2  CBB  0.020
 05I  plan-2  CBC  0.020
 05I  plan-2  NAJ  0.020
 05I  plan-2  H15  0.020
 05I  plan-2  H16  0.020
 05I  plan-2  H17  0.020
 05I  plan-2  H18  0.020
 05I  plan-2  H19  0.020
 05I  plan-2  H20  0.020

