# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  1 04:39:25 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: (9~{R},10~{R},11~{S})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2cc(n3C[C@@H]4[C@@H](O)[C@@H](O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C
#
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
 CG5  CG5  (9~{R},10~{R},11~{S})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide  ligand  80  46  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CG5
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
 CG5  C1    C  CH2   0  -0.359   4.8618   1.1913   0.3209
 CG5  C02   C  CH2   0  -0.311   4.5012   3.2728  -0.9670
 CG5  C03   C  CH1   0  -0.014   3.6554   4.5397  -0.7223
 CG5  C05   C  CH1   0   0.048   3.1421   4.4030   0.7345
 CG5  C07   C  CH1   0  -0.174   3.2819   2.9106   0.9889
 CG5  C08   C  CH2   0  -0.325   2.0891   2.1648   0.3863
 CG5  C10   C  CR5   0   0.292   3.6796   0.2759   0.1788
 CG5  C11   C  CR5   0  -0.021   3.6256  -1.1112   0.1802
 CG5  C12   C  CR15  0  -0.388   2.2625  -1.4609   0.2337
 CG5  C13   C  CR5   0   0.203   1.5249  -0.2986   0.2365
 CG5  C14   C  C     0   0.509   0.0600  -0.2360   0.2028
 CG5  C17   C  CR6   0   0.508  -1.8073   1.1853  -0.6356
 CG5  C19   C  CR16  0  -0.051  -3.1850   2.6929  -1.6471
 CG5  C20   C  CR16  0  -0.400  -4.3171   2.1409  -1.0752
 CG5  C21   C  CR6   0   0.112  -4.1571   1.0450  -0.2298
 CG5  C22   C  CR16  0  -0.424  -2.8767   0.5528  -0.0041
 CG5  C23   C  CR5   0  -0.193  -5.3094   0.4154   0.4173
 CG5  C24   C  CR5   0   0.494  -6.3003   1.0199   1.1291
 CG5  C27   C  CR5   0   0.260  -5.6350  -0.9722   0.5056
 CG5  C28   C  CR6   0   0.016  -4.9276  -2.1224  -0.0666
 CG5  C29   C  CR16  0  -0.266  -4.3901  -2.0568  -1.3509
 CG5  C30   C  CR16  0  -0.394  -3.7290  -3.1436  -1.8986
 CG5  C31   C  CR6   0   0.528  -3.6129  -4.2955  -1.1443
 CG5  C33   C  CR16  0  -0.399  -4.1375  -4.3974   0.1297
 CG5  C34   C  CR16  0  -0.264  -4.7976  -3.3021   0.6640
 CG5  C35   C  CH1   0  -0.382  -6.5802   2.4412   1.4772
 CG5  C36   C  CH3   0  -0.652  -7.8208   2.9527   0.7401
 CG5  C37   C  CH3   0  -0.649  -6.7102   2.6368   2.9888
 CG5  C38   C  CR6   0   0.041   4.7541  -2.0481   0.1869
 CG5  C39   C  CR16  0  -0.302   4.7249  -3.1770   1.0129
 CG5  C40   C  CR16  0  -0.326   5.7659  -4.0844   1.0344
 CG5  C41   C  CR6   0   0.366   6.8873  -3.8902   0.2249
 CG5  C43   C  CH3   0  -0.436   9.0296  -4.6453  -0.4584
 CG5  C44   C  CR16  0  -0.366   6.9339  -2.7768  -0.6092
 CG5  C45   C  CR16  0  -0.317   5.8733  -1.8786  -0.6233
 CG5  F32   F  F     0  -0.311  -2.9705  -5.3492  -1.6674
 CG5  N01   N  NT    0  -0.419   4.5237   2.5925   0.3202
 CG5  N09   N  NR5   0  -0.531   2.4103   0.7564   0.2129
 CG5  N16   N  NH1   0  -0.736  -0.4757   0.8144  -0.4887
 CG5  N18   N  N     0  -0.456  -1.9609   2.2329  -1.4389
 CG5  N26   N  N     0  -0.169  -6.7231  -1.1491   1.1989
 CG5  O04   O  OH1   0  -0.679   4.3585   5.7512  -0.8352
 CG5  O06   O  OH1   0  -0.673   3.9474   5.0942   1.6485
 CG5  O15   O  O     0  -0.452  -0.6141  -1.1047   0.7290
 CG5  O25   O  O     0  -0.341  -7.1320   0.0875   1.5920
 CG5  O42   O  O2    0  -0.471   7.8585  -4.8197   0.3132
 CG5  H1    H  HCH2  0   0.266   5.3741   0.9363   1.2560
 CG5  H11   H  HCH2  0   0.266   5.5857   1.0105  -0.4741
 CG5  H021  H  HCH2  0   0.218   4.0493   2.6666  -1.7649
 CG5  H022  H  HCH2  0   0.250   5.5143   3.5238  -1.2893
 CG5  H031  H  HCH1  0   0.236   2.7959   4.5374  -1.3997
 CG5  H051  H  HCH1  0   0.225   2.0950   4.7279   0.8078
 CG5  H071  H  HCH1  0   0.278   3.3477   2.6780   2.0565
 CG5  H081  H  HCH2  0   0.292   1.2270   2.2590   1.0453
 CG5  H082  H  HCH2  0   0.256   1.8198   2.6025  -0.5792
 CG5  H121  H  HCR5  0   0.255   1.8555  -2.4605   0.2160
 CG5  H191  H  HCR6  0   0.271  -3.2702   3.5451  -2.3112
 CG5  H201  H  HCR6  0   0.268  -5.2946   2.5425  -1.3038
 CG5  H221  H  HCR6  0   0.292  -2.7186  -0.2932   0.6435
 CG5  H291  H  HCR6  0   0.272  -4.4942  -1.1580  -1.9442
 CG5  H301  H  HCR6  0   0.285  -3.3152  -3.0944  -2.8970
 CG5  H331  H  HCR6  0   0.285  -4.0305  -5.3113   0.6989
 CG5  H341  H  HCR6  0   0.269  -5.2018  -3.3672   1.6654
 CG5  H351  H  HCH1  0   0.269  -5.7167   3.0152   1.1315
 CG5  H363  H  HCH3  0   0.234  -8.7209   2.4338   1.0719
 CG5  H362  H  HCH3  0   0.245  -7.9552   4.0158   0.9402
 CG5  H361  H  HCH3  0   0.241  -7.7324   2.8231  -0.3389
 CG5  H372  H  HCH3  0   0.242  -5.8203   2.2933   3.5161
 CG5  H373  H  HCH3  0   0.243  -6.8424   3.6960   3.2088
 CG5  H371  H  HCH3  0   0.232  -7.5733   2.1041   3.3890
 CG5  H391  H  HCR6  0   0.249   3.8747  -3.3423   1.6636
 CG5  H401  H  HCR6  0   0.261   5.7231  -4.9478   1.6869
 CG5  H432  H  HCH3  0   0.228   8.8207  -4.6720  -1.5312
 CG5  H431  H  HCH3  0   0.228   9.5380  -3.7067  -0.2225
 CG5  H433  H  HCH3  0   0.259   9.6901  -5.4728  -0.2110
 CG5  H441  H  HCR6  0   0.277   7.7746  -2.5946  -1.2654
 CG5  H451  H  HCR6  0   0.251   5.9235  -1.0408  -1.3071
 CG5  H161  H  HNH1  0   0.415   0.1441   1.3745  -1.0554
 CG5  H041  H  HOH1  0   0.465   4.4315   5.9863  -1.7644
 CG5  H061  H  HOH1  0   0.450   4.2085   5.9278   1.2409

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
 CG5  F32  C31   single    1.340  0.020  1.340
 CG5  C30  C31   aromatic  1.382  0.020  1.382
 CG5  C30  C29   aromatic  1.385  0.020  1.385
 CG5  C31  C33   aromatic  1.382  0.020  1.382
 CG5  C29  C28   aromatic  1.394  0.020  1.394
 CG5  C33  C34   aromatic  1.386  0.020  1.386
 CG5  C28  C34   aromatic  1.394  0.020  1.394
 CG5  C28  C27   single    1.467  0.020  1.467
 CG5  N26  C27   aromatic  1.302  0.020  1.302
 CG5  N26  O25   aromatic  1.360  0.020  1.360
 CG5  C27  C23   aromatic  1.428  0.020  1.428
 CG5  O25  C24   aromatic  1.332  0.020  1.332
 CG5  C23  C24   aromatic  1.362  0.020  1.362
 CG5  C23  C21   single    1.464  0.020  1.464
 CG5  C20  C21   aromatic  1.393  0.020  1.393
 CG5  C20  C19   aromatic  1.383  0.020  1.383
 CG5  C24  C35   single    1.490  0.020  1.490
 CG5  C21  C22   aromatic  1.390  0.020  1.390
 CG5  C19  N18   aromatic  1.324  0.020  1.324
 CG5  C36  C35   single    1.531  0.020  1.531
 CG5  C35  C37   single    1.530  0.020  1.530
 CG5  C22  C17   aromatic  1.394  0.020  1.394
 CG5  N18  C17   aromatic  1.329  0.020  1.329
 CG5  C17  N16   single    1.390  0.020  1.390
 CG5  N16  C14   single    1.367  0.020  1.367
 CG5  O15  C14   double    1.219  0.020  1.219
 CG5  C14  C13   single    1.467  0.020  1.467
 CG5  C13  C12   aromatic  1.377  0.020  1.377
 CG5  C13  N09   aromatic  1.377  0.020  1.377
 CG5  C12  C11   aromatic  1.408  0.020  1.408
 CG5  N09  C08   single    1.455  0.020  1.455
 CG5  N09  C10   aromatic  1.358  0.020  1.358
 CG5  C08  C07   single    1.530  0.020  1.530
 CG5  C11  C10   aromatic  1.388  0.020  1.388
 CG5  C11  C38   single    1.467  0.020  1.467
 CG5  O06  C05   single    1.401  0.020  1.401
 CG5  C10  C1    single    1.502  0.020  1.502
 CG5  C07  C05   single    1.520  0.020  1.520
 CG5  C07  N01   single    1.446  0.020  1.446
 CG5  C05  C03   single    1.551  0.020  1.551
 CG5  C45  C38   aromatic  1.392  0.020  1.392
 CG5  C45  C44   aromatic  1.390  0.020  1.390
 CG5  C38  C39   aromatic  1.399  0.020  1.399
 CG5  N01  C1    single    1.441  0.020  1.441
 CG5  N01  C02   single    1.456  0.020  1.456
 CG5  C44  C41   aromatic  1.392  0.020  1.392
 CG5  C39  C40   aromatic  1.381  0.020  1.381
 CG5  C03  O04   single    1.405  0.020  1.405
 CG5  C03  C02   single    1.543  0.020  1.543
 CG5  C41  C40   aromatic  1.397  0.020  1.397
 CG5  C41  O42   single    1.347  0.020  1.347
 CG5  O42  C43   single    1.413  0.020  1.413
 CG5  C1   H1    single    0.970  0.020  1.090
 CG5  C1   H11   single    0.970  0.020  1.090
 CG5  C02  H021  single    0.970  0.020  1.090
 CG5  C02  H022  single    0.970  0.020  1.090
 CG5  C03  H031  single    0.970  0.020  1.090
 CG5  C05  H051  single    0.970  0.020  1.090
 CG5  C07  H071  single    0.970  0.020  1.090
 CG5  C08  H081  single    0.970  0.020  1.090
 CG5  C08  H082  single    0.970  0.020  1.090
 CG5  C12  H121  single    0.930  0.020  1.080
 CG5  C19  H191  single    0.930  0.020  1.080
 CG5  C20  H201  single    0.930  0.020  1.080
 CG5  C22  H221  single    0.930  0.020  1.080
 CG5  C29  H291  single    0.930  0.020  1.080
 CG5  C30  H301  single    0.930  0.020  1.080
 CG5  C33  H331  single    0.930  0.020  1.080
 CG5  C34  H341  single    0.930  0.020  1.080
 CG5  C35  H351  single    0.970  0.020  1.090
 CG5  C36  H363  single    0.970  0.020  1.090
 CG5  C36  H362  single    0.970  0.020  1.090
 CG5  C36  H361  single    0.970  0.020  1.090
 CG5  C37  H372  single    0.970  0.020  1.090
 CG5  C37  H373  single    0.970  0.020  1.090
 CG5  C37  H371  single    0.970  0.020  1.090
 CG5  C39  H391  single    0.930  0.020  1.080
 CG5  C40  H401  single    0.930  0.020  1.080
 CG5  C43  H432  single    0.970  0.020  1.090
 CG5  C43  H431  single    0.970  0.020  1.090
 CG5  C43  H433  single    0.970  0.020  1.090
 CG5  C44  H441  single    0.930  0.020  1.080
 CG5  C45  H451  single    0.930  0.020  1.080
 CG5  N16  H161  single    0.860  0.020  1.020
 CG5  O04  H041  single    0.850  0.020  0.980
 CG5  O06  H061  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
 CG5  H11   C1   H1    105.85  3.000
 CG5  H11   C1   N01   108.46  3.000
 CG5  H1    C1   N01   109.64  3.000
 CG5  H11   C1   C10   110.64  3.000
 CG5  H1    C1   C10   107.86  3.000
 CG5  N01   C1   C10   114.07  3.000
 CG5  H022  C02  H021  107.09  3.000
 CG5  H022  C02  N01   110.72  3.000
 CG5  H021  C02  N01   112.98  3.000
 CG5  H022  C02  C03   111.51  3.000
 CG5  H021  C02  C03   110.04  3.000
 CG5  N01   C02  C03   104.59  3.000
 CG5  H031  C03  O04   110.18  3.000
 CG5  H031  C03  C05   108.75  3.000
 CG5  O04   C03  C05   108.48  3.000
 CG5  H031  C03  C02   109.31  3.000
 CG5  O04   C03  C02   114.89  3.000
 CG5  C05   C03  C02   104.96  3.000
 CG5  H051  C05  O06   111.01  3.000
 CG5  H051  C05  C07   111.52  3.000
 CG5  O06   C05  C07   108.80  3.000
 CG5  H051  C05  C03   110.61  3.000
 CG5  C07   C05  C03   102.31  3.000
 CG5  O06   C05  C03   112.29  3.000
 CG5  H071  C07  N01   110.66  3.000
 CG5  H071  C07  C08   109.11  3.000
 CG5  N01   C07  C08   112.34  3.000
 CG5  H071  C07  C05   112.16  3.000
 CG5  N01   C07  C05   102.56  3.000
 CG5  C08   C07  C05   109.92  3.000
 CG5  H082  C08  H081  107.74  3.000
 CG5  H082  C08  N09   109.66  3.000
 CG5  H081  C08  N09   109.31  3.000
 CG5  H082  C08  C07   110.15  3.000
 CG5  H081  C08  C07   109.66  3.000
 CG5  N09   C08  C07   110.28  3.000
 CG5  N09   C10  C11   108.50  3.000
 CG5  C11   C10  C1    129.76  3.000
 CG5  N09   C10  C1    121.19  3.000
 CG5  C38   C11  C12   125.87  3.000
 CG5  C38   C11  C10   127.47  3.000
 CG5  C12   C11  C10   106.61  3.000
 CG5  H121  C12  C13   125.44  3.000
 CG5  H121  C12  C11   126.46  3.000
 CG5  C13   C12  C11   108.00  3.000
 CG5  N09   C13  C14   127.51  3.000
 CG5  N09   C13  C12   107.59  3.000
 CG5  C14   C13  C12   124.83  3.000
 CG5  O15   C14  N16   123.32  3.000
 CG5  O15   C14  C13   120.80  3.000
 CG5  N16   C14  C13   115.84  3.000
 CG5  N18   C17  N16   112.63  3.000
 CG5  N16   C17  C22   124.48  3.000
 CG5  N18   C17  C22   122.88  3.000
 CG5  H191  C19  N18   116.24  3.000
 CG5  H191  C19  C20   120.19  3.000
 CG5  N18   C19  C20   123.57  3.000
 CG5  H201  C20  C21   121.62  3.000
 CG5  H201  C20  C19   120.28  3.000
 CG5  C21   C20  C19   118.08  3.000
 CG5  C23   C21  C22   120.06  3.000
 CG5  C22   C21  C20   118.87  3.000
 CG5  C23   C21  C20   121.07  3.000
 CG5  H221  C22  C21   120.73  3.000
 CG5  H221  C22  C17   121.08  3.000
 CG5  C21   C22  C17   118.19  3.000
 CG5  C27   C23  C24   103.48  3.000
 CG5  C24   C23  C21   127.81  3.000
 CG5  C27   C23  C21   128.66  3.000
 CG5  O25   C24  C35   117.98  3.000
 CG5  C35   C24  C23   133.03  3.000
 CG5  O25   C24  C23   108.98  3.000
 CG5  N26   C27  C28   120.28  3.000
 CG5  N26   C27  C23   110.82  3.000
 CG5  C28   C27  C23   128.90  3.000
 CG5  C34   C28  C29   119.14  3.000
 CG5  C34   C28  C27   120.28  3.000
 CG5  C29   C28  C27   120.57  3.000
 CG5  H291  C29  C30   118.74  3.000
 CG5  H291  C29  C28   120.48  3.000
 CG5  C30   C29  C28   120.77  3.000
 CG5  H301  C30  C31   120.63  3.000
 CG5  H301  C30  C29   120.79  3.000
 CG5  C31   C30  C29   118.58  3.000
 CG5  F32   C31  C33   118.94  3.000
 CG5  C33   C31  C30   122.21  3.000
 CG5  F32   C31  C30   118.85  3.000
 CG5  H331  C33  C34   120.79  3.000
 CG5  H331  C33  C31   120.65  3.000
 CG5  C34   C33  C31   118.56  3.000
 CG5  H341  C34  C33   119.16  3.000
 CG5  H341  C34  C28   120.09  3.000
 CG5  C33   C34  C28   120.75  3.000
 CG5  H351  C35  C37   108.21  3.000
 CG5  H351  C35  C36   108.21  3.000
 CG5  C37   C35  C36   111.35  3.000
 CG5  H351  C35  C24   106.19  3.000
 CG5  C37   C35  C24   111.64  3.000
 CG5  C36   C35  C24   111.01  3.000
 CG5  H361  C36  H362  107.92  3.000
 CG5  H361  C36  H363  108.14  3.000
 CG5  H362  C36  H363  107.84  3.000
 CG5  H361  C36  C35   111.78  3.000
 CG5  H362  C36  C35   109.71  3.000
 CG5  H363  C36  C35   111.31  3.000
 CG5  H371  C37  H373  107.74  3.000
 CG5  H371  C37  H372  108.34  3.000
 CG5  H373  C37  H372  107.92  3.000
 CG5  H371  C37  C35   111.56  3.000
 CG5  H373  C37  C35   109.52  3.000
 CG5  H372  C37  C35   111.62  3.000
 CG5  C45   C38  C39   117.30  3.000
 CG5  C39   C38  C11   120.13  3.000
 CG5  C45   C38  C11   122.56  3.000
 CG5  H391  C39  C40   118.81  3.000
 CG5  H391  C39  C38   119.61  3.000
 CG5  C40   C39  C38   121.57  3.000
 CG5  H401  C40  C41   119.45  3.000
 CG5  H401  C40  C39   120.22  3.000
 CG5  C41   C40  C39   120.32  3.000
 CG5  O42   C41  C44   124.54  3.000
 CG5  O42   C41  C40   116.42  3.000
 CG5  C44   C41  C40   119.04  3.000
 CG5  H433  C43  H431  108.77  3.000
 CG5  H433  C43  H432  108.71  3.000
 CG5  H431  C43  H432  108.76  3.000
 CG5  H433  C43  O42   106.57  3.000
 CG5  H431  C43  O42   111.93  3.000
 CG5  H432  C43  O42   111.98  3.000
 CG5  H441  C44  C45   118.56  3.000
 CG5  H441  C44  C41   121.61  3.000
 CG5  C45   C44  C41   119.83  3.000
 CG5  H451  C45  C44   118.10  3.000
 CG5  H451  C45  C38   119.94  3.000
 CG5  C44   C45  C38   121.94  3.000
 CG5  C07   N01  C02   107.03  3.000
 CG5  C02   N01  C1    117.27  3.000
 CG5  C07   N01  C1    114.52  3.000
 CG5  C13   N09  C10   109.29  3.000
 CG5  C10   N09  C08   123.50  3.000
 CG5  C13   N09  C08   126.69  3.000
 CG5  H161  N16  C17   112.39  3.000
 CG5  H161  N16  C14   118.02  3.000
 CG5  C17   N16  C14   129.34  3.000
 CG5  C19   N18  C17   118.40  3.000
 CG5  O25   N26  C27   106.35  3.000
 CG5  H041  O04  C03   109.06  3.000
 CG5  H061  O06  C05   107.85  3.000
 CG5  N26   O25  C24   110.37  3.000
 CG5  C43   O42  C41   118.45  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
 CG5  CONST_01  C12   C13  N09  C10     0.00   0.0  0
 CG5  CONST_02  C13   C12  C11  C10     0.00   0.0  0
 CG5  CONST_05  N09   C13  C12  C11     0.00   0.0  0
 CG5  CONST_06  C13   N09  C10  C11     0.00   0.0  0
 CG5  CONST_07  C44   C45  C38  C11   180.00   0.0  0
 CG5  CONST_08  C40   C39  C38  C11   180.00   0.0  0
 CG5  CONST_09  N09   C10  C11  C12     0.00   0.0  0
 CG5  CONST_12  C38   C11  C12  C13   180.00   0.0  0
 CG5  CONST_13  C23   C21  C22  C17   180.00   0.0  0
 CG5  CONST_14  C20   C21  C22  C17     0.00   0.0  0
 CG5  CONST_15  C20   C19  N18  C17     0.00   0.0  0
 CG5  CONST_16  C23   C21  C20  C19   180.00   0.0  0
 CG5  CONST_17  C22   C21  C20  C19     0.00   0.0  0
 CG5  CONST_18  C22   C17  N18  C19     0.00   0.0  0
 CG5  CONST_21  C28   C27  C23  C21     0.00   0.0  0
 CG5  CONST_22  N26   C27  C23  C21   180.00   0.0  0
 CG5  CONST_23  O25   C24  C23  C21   180.00   0.0  0
 CG5  CONST_24  N18   C19  C20  C21     0.00   0.0  0
 CG5  CONST_25  N18   C17  C22  C21     0.00   0.0  0
 CG5  CONST_30  O25   N26  C27  C23     0.00   0.0  0
 CG5  CONST_31  N26   O25  C24  C23     0.00   0.0  0
 CG5  CONST_32  C27   N26  O25  C24     0.00   0.0  0
 CG5  CONST_33  C28   C27  C23  C24   180.00   0.0  0
 CG5  CONST_34  N26   C27  C23  C24     0.00   0.0  0
 CG5  CONST_35  C30   C29  C28  C27   180.00   0.0  0
 CG5  CONST_36  C33   C34  C28  C27   180.00   0.0  0
 CG5  CONST_37  O25   C24  C23  C27     0.00   0.0  0
 CG5  CONST_38  C31   C30  C29  C28     0.00   0.0  0
 CG5  CONST_39  C31   C33  C34  C28     0.00   0.0  0
 CG5  CONST_40  O25   N26  C27  C28   180.00   0.0  0
 CG5  CONST_41  C33   C31  C30  C29     0.00   0.0  0
 CG5  CONST_42  C33   C34  C28  C29     0.00   0.0  0
 CG5  CONST_44  C34   C33  C31  C30     0.00   0.0  0
 CG5  CONST_45  C34   C28  C29  C30     0.00   0.0  0
 CG5  CONST_47  N09   C10  C11  C38   180.00   0.0  0
 CG5  CONST_48  C41   C44  C45  C38     0.00   0.0  0
 CG5  CONST_49  C41   C40  C39  C38     0.00   0.0  0
 CG5  CONST_50  C44   C45  C38  C39     0.00   0.0  0
 CG5  CONST_51  C44   C41  C40  C39     0.00   0.0  0
 CG5  CONST_52  C45   C38  C39  C40     0.00   0.0  0
 CG5  CONST_53  C45   C44  C41  C40     0.00   0.0  0
 CG5  CONST_54  C38   C11  C10  C1      0.00   0.0  0
 CG5  CONST_55  C14   C13  N09  C08     0.00   0.0  0
 CG5  CONST_56  C14   C13  N09  C10   180.00   0.0  0
 CG5  CONST_57  C14   C13  C12  C11   180.00   0.0  0
 CG5  CONST_58  N16   C17  N18  C19   180.00   0.0  0
 CG5  CONST_59  C35   C24  C23  C21     0.00   0.0  0
 CG5  CONST_60  N16   C17  C22  C21   180.00   0.0  0
 CG5  CONST_61  C35   C24  C23  C27   180.00   0.0  0
 CG5  CONST_62  F32   C31  C30  C29   180.00   0.0  0
 CG5  CONST_63  F32   C31  C33  C34   180.00   0.0  0
 CG5  CONST_64  N26   O25  C24  C35   180.00   0.0  0
 CG5  CONST_65  O42   C41  C40  C39   180.00   0.0  0
 CG5  CONST_66  O42   C41  C44  C45   180.00   0.0  0
 CG5  CONST_67  H121  C12  C11  C10   180.00   0.0  0
 CG5  CONST_68  H451  C45  C38  C11     0.00   0.0  0
 CG5  CONST_69  H391  C39  C38  C11     0.00   0.0  0
 CG5  CONST_70  H191  C19  N18  C17   180.00   0.0  0
 CG5  CONST_71  H221  C22  C21  C20   180.00   0.0  0
 CG5  CONST_72  H201  C20  C21  C22   180.00   0.0  0
 CG5  CONST_73  H291  C29  C28  C27     0.00   0.0  0
 CG5  CONST_74  H341  C34  C28  C27     0.00   0.0  0
 CG5  CONST_75  H301  C30  C29  C28   180.00   0.0  0
 CG5  CONST_76  H331  C33  C34  C28   180.00   0.0  0
 CG5  CONST_77  H441  C44  C45  C38   180.00   0.0  0
 CG5  CONST_78  H401  C40  C39  C38   180.00   0.0  0
 CG5  CONST_79  C17   N16  C14  C13   180.00   0.0  0
 CG5  CONST_80  C22   C17  N16  C14     0.00   0.0  0
 CG5  CONST_81  N18   C17  N16  C14   180.00   0.0  0
 CG5  CONST_82  H161  N16  C17  C22   180.00   0.0  0
 CG5  CONST_83  O15   C14  N16  C17     0.00   0.0  0
 CG5  Var_01    C03   C02  N01  C1    160.60  30.0  1
 CG5  Var_02    C10   C1   N01  C02   -90.15  30.0  1
 CG5  Var_03    C13   N09  C08  C07   151.39  30.0  1
 CG5  Var_04    N01   C1   C10  C11  -177.85  30.0  1
 CG5  Var_05    N16   C14  C13  C12  -145.50  30.0  2
 CG5  Var_06    C36   C35  C24  C23   110.75  30.0  2
 CG5  Var_07    C44   C41  O42  C43     2.01  30.0  3
 CG5  Var_08    H363  C36  C35  C24    65.69  30.0  3
 CG5  Var_09    H372  C37  C35  C24    56.51  30.0  3
 CG5  Var_10    H432  C43  O42  C41   -63.52  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
 CG5  chir_01  C03  C05  O04  C02  negativ
 CG5  chir_02  C05  O06  C07  C03  positiv
 CG5  chir_03  C07  N01  C08  C05  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
 CG5  plan-1  C21   0.020
 CG5  plan-1  C23   0.020
 CG5  plan-1  C24   0.020
 CG5  plan-1  C27   0.020
 CG5  plan-1  C28   0.020
 CG5  plan-1  C35   0.020
 CG5  plan-1  N26   0.020
 CG5  plan-1  O25   0.020
 CG5  plan-2  C17   0.020
 CG5  plan-2  C19   0.020
 CG5  plan-2  C20   0.020
 CG5  plan-2  C21   0.020
 CG5  plan-2  C22   0.020
 CG5  plan-2  C23   0.020
 CG5  plan-2  N16   0.020
 CG5  plan-2  N18   0.020
 CG5  plan-2  H191  0.020
 CG5  plan-2  H201  0.020
 CG5  plan-2  H221  0.020
 CG5  plan-3  C1    0.020
 CG5  plan-3  C08   0.020
 CG5  plan-3  C10   0.020
 CG5  plan-3  C11   0.020
 CG5  plan-3  C12   0.020
 CG5  plan-3  C13   0.020
 CG5  plan-3  C14   0.020
 CG5  plan-3  C38   0.020
 CG5  plan-3  N09   0.020
 CG5  plan-3  H121  0.020
 CG5  plan-4  C27   0.020
 CG5  plan-4  C28   0.020
 CG5  plan-4  C29   0.020
 CG5  plan-4  C30   0.020
 CG5  plan-4  C31   0.020
 CG5  plan-4  C33   0.020
 CG5  plan-4  C34   0.020
 CG5  plan-4  F32   0.020
 CG5  plan-4  H291  0.020
 CG5  plan-4  H301  0.020
 CG5  plan-4  H331  0.020
 CG5  plan-4  H341  0.020
 CG5  plan-5  C11   0.020
 CG5  plan-5  C38   0.020
 CG5  plan-5  C39   0.020
 CG5  plan-5  C40   0.020
 CG5  plan-5  C41   0.020
 CG5  plan-5  C44   0.020
 CG5  plan-5  C45   0.020
 CG5  plan-5  O42   0.020
 CG5  plan-5  H391  0.020
 CG5  plan-5  H401  0.020
 CG5  plan-5  H441  0.020
 CG5  plan-5  H451  0.020
 CG5  plan-6  C13   0.020
 CG5  plan-6  C14   0.020
 CG5  plan-6  C17   0.020
 CG5  plan-6  N16   0.020
 CG5  plan-6  O15   0.020
 CG5  plan-6  H161  0.020

