# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 10:57:57 2022
#   Inital geometry file: a 174 line input string
#   Ligand name: 1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1OCCN2CCOCC2)N(CC3CCCC3)C(=O)NCCCn4cncc4C
#
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
 G5R  G5R  "1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea"
  ligand  77  36  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G5R
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
 G5R  C01   C  CH3   0  -0.438  46.1808  -30.1143   1.0677
 G5R  C03   C  CR6   0   0.339  46.0138  -28.0472   2.2121
 G5R  C04   C  CR16  0  -0.422  46.1109  -28.6518   3.4599
 G5R  C05   C  CR6   0   0.342  46.1111  -27.8848   4.6231
 G5R  C07   C  CH2   0  -0.368  47.4537  -29.2874   6.1536
 G5R  C08   C  CH1   0  -0.207  48.5653  -28.5360   6.8794
 G5R  C09   C  CH2   0  -0.458  48.2165  -27.9058   8.2273
 G5R  C10   C  CH2   0  -0.438  49.4057  -26.9811   8.5358
 G5R  C11   C  CH2   0  -0.446  50.0805  -26.6924   7.1722
 G5R  C12   C  CH2   0  -0.439  49.1837  -27.3600   6.1251
 G5R  C13   C  C     0   0.717  45.0882  -28.6139   6.6448
 G5R  C15   C  CH2   0  -0.278  44.0397  -29.4505   8.6896
 G5R  C16   C  CH2   0  -0.445  43.1993  -30.6477   8.2572
 G5R  C17   C  CH2   0  -0.308  42.0276  -30.8571   9.2078
 G5R  C19   C  CR15  0   0.081  40.0236  -31.8139   8.0780
 G5R  C21   C  CR15  0  -0.266  40.3103  -33.8949   8.3786
 G5R  C22   C  CR5   0   0.274  41.3656  -33.2836   8.9993
 G5R  C23   C  CH3   0  -0.742  42.5135  -33.8403   9.7594
 G5R  C25   C  CR16  0  -0.300  46.0017  -26.5074   4.5411
 G5R  C26   C  CR16  0  -0.339  45.8792  -25.9015   3.2970
 G5R  C27   C  CR6   0   0.266  45.8855  -26.6502   2.1331
 G5R  C29   C  CH2   0  -0.188  44.5384  -26.0292   0.2945
 G5R  C30   C  CH2   0  -0.288  43.6620  -24.9097   0.8420
 G5R  C32   C  CH2   0  -0.287  41.3539  -24.2279   0.9438
 G5R  C33   C  CH2   0  -0.218  40.1954  -23.7721   0.0501
 G5R  C35   C  CH2   0  -0.148  41.1877  -24.5244  -1.9256
 G5R  C36   C  CH2   0  -0.361  42.4688  -24.1988  -1.1591
 G5R  N06   N  NT    0  -0.597  46.2348  -28.5306   5.8837
 G5R  N14   N  NH1   0  -0.686  45.1926  -29.2255   7.8492
 G5R  N18   N  NR5   0  -0.440  41.1606  -31.9422   8.7986
 G5R  N20   N  N     0  -0.450  39.4794  -32.9709   7.8094
 G5R  N31   N  NT    0  -0.424  42.4005  -24.8410   0.1376
 G5R  O02   O  O2    0  -0.462  46.0303  -28.7093   1.0422
 G5R  O24   O  O     0  -0.529  44.0249  -28.1493   6.2509
 G5R  O28   O  O2    0  -0.496  45.8224  -26.0475   0.9147
 G5R  O34   O  O2    0  -0.482  40.0633  -24.6094  -1.0716
 G5R  H011  H  HCH3  0   0.261  46.1911  -30.4427   0.0314
 G5R  H012  H  HCH3  0   0.229  47.1186  -30.4145   1.5426
 G5R  H013  H  HCH3  0   0.229  45.3519  -30.6056   1.5841
 G5R  H041  H  HCR6  0   0.286  46.1843  -29.7281   3.5481
 G5R  H071  H  HCH2  0   0.248  47.2027  -30.2001   6.6981
 G5R  H072  H  HCH2  0   0.266  47.8475  -29.6354   5.1968
 G5R  H081  H  HCH1  0   0.225  49.3560  -29.2791   7.0460
 G5R  H092  H  HCH2  0   0.231  48.0457  -28.6443   9.0140
 G5R  H091  H  HCH2  0   0.223  47.3011  -27.3154   8.1315
 G5R  H101  H  HCH2  0   0.226  50.1070  -27.4692   9.2140
 G5R  H102  H  HCH2  0   0.227  49.0800  -26.0670   9.0332
 G5R  H111  H  HCH2  0   0.223  51.0786  -27.1333   7.1448
 G5R  H112  H  HCH2  0   0.227  50.2047  -25.6250   6.9871
 G5R  H122  H  HCH2  0   0.228  48.3969  -26.6715   5.8082
 G5R  H121  H  HCH2  0   0.228  49.7253  -27.6673   5.2284
 G5R  H152  H  HCH2  0   0.239  43.4223  -28.5510   8.7177
 G5R  H151  H  HCH2  0   0.249  44.4108  -29.6070   9.7034
 G5R  H162  H  HCH2  0   0.240  43.8259  -31.5425   8.2312
 G5R  H161  H  HCH2  0   0.241  42.8188  -30.4859   7.2466
 G5R  H171  H  HCH2  0   0.269  41.4205  -29.9521   9.2602
 G5R  H172  H  HCH2  0   0.262  42.3845  -31.0573  10.2197
 G5R  H211  H  HCR5  0   0.244  40.1119  -34.9553   8.3242
 G5R  H231  H  HCH3  0   0.250  43.4724  -33.6063   9.2933
 G5R  H232  H  HCH3  0   0.249  42.5489  -33.4637  10.7837
 G5R  H233  H  HCH3  0   0.261  42.4272  -34.9241   9.8091
 G5R  H251  H  HCR6  0   0.254  46.0135  -25.9054   5.4400
 G5R  H261  H  HCR6  0   0.264  45.7968  -24.8241   3.2244
 G5R  H291  H  HCH2  0   0.222  44.0221  -26.9859   0.4142
 G5R  H292  H  HCH2  0   0.231  44.7300  -25.8911  -0.7705
 G5R  H301  H  HCH2  0   0.203  44.2108  -23.9541   0.8153
 G5R  H302  H  HCH2  0   0.239  43.4493  -25.1165   1.8946
 G5R  H322  H  HCH2  0   0.202  41.7168  -23.3491   1.5000
 G5R  H321  H  HCH2  0   0.231  41.0104  -24.9539   1.6862
 G5R  H331  H  HCH2  0   0.208  40.3386  -22.7277  -0.2566
 G5R  H332  H  HCH2  0   0.246  39.2566  -23.8108   0.6043
 G5R  H352  H  HCH2  0   0.219  41.2838  -25.4970  -2.4132
 G5R  H351  H  HCH2  0   0.200  41.0293  -23.7724  -2.7094
 G5R  H362  H  HCH2  0   0.256  43.3178  -24.5759  -1.7305
 G5R  H361  H  HCH2  0   0.213  42.6172  -23.1099  -1.0724
 G5R  H141  H  HNH1  0   0.410  46.0719  -29.5781   8.1812
 G5R  H191  H  HCR5  0   0.271  39.6420  -30.8458   7.7866

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
 G5R  C35  O34   single    1.415  0.020  1.415
 G5R  C35  C36   single    1.528  0.020  1.528
 G5R  O34  C33   single    1.406  0.020  1.406
 G5R  C36  N31   single    1.449  0.020  1.449
 G5R  C33  C32   single    1.532  0.020  1.532
 G5R  N31  C32   single    1.456  0.020  1.456
 G5R  N31  C30   single    1.446  0.020  1.446
 G5R  C01  O02   single    1.413  0.020  1.413
 G5R  O02  C03   single    1.344  0.020  1.344
 G5R  C30  C29   single    1.524  0.020  1.524
 G5R  C29  O28   single    1.426  0.020  1.426
 G5R  O28  C27   single    1.361  0.020  1.361
 G5R  C03  C27   aromatic  1.405  0.020  1.405
 G5R  C03  C04   aromatic  1.390  0.020  1.390
 G5R  C27  C26   aromatic  1.384  0.020  1.384
 G5R  C04  C05   aromatic  1.393  0.020  1.393
 G5R  C26  C25   aromatic  1.389  0.020  1.389
 G5R  C05  C25   aromatic  1.384  0.020  1.384
 G5R  C05  N06   single    1.422  0.020  1.422
 G5R  C12  C11   single    1.532  0.020  1.532
 G5R  C12  C08   single    1.528  0.020  1.528
 G5R  C11  C10   single    1.549  0.020  1.549
 G5R  N06  C07   single    1.460  0.020  1.460
 G5R  N06  C13   single    1.379  0.020  1.379
 G5R  C07  C08   single    1.525  0.020  1.525
 G5R  C21  C22   aromatic  1.368  0.020  1.368
 G5R  C21  N20   aromatic  1.367  0.020  1.367
 G5R  O24  C13   double    1.225  0.020  1.225
 G5R  C23  C22   single    1.485  0.020  1.485
 G5R  C10  C09   single    1.538  0.020  1.538
 G5R  C08  C09   single    1.528  0.020  1.528
 G5R  C13  N14   single    1.355  0.020  1.355
 G5R  C22  N18   aromatic  1.372  0.020  1.372
 G5R  N20  C19   aromatic  1.307  0.020  1.307
 G5R  N18  C19   aromatic  1.352  0.020  1.352
 G5R  N18  C17   single    1.448  0.020  1.448
 G5R  C16  C17   single    1.523  0.020  1.523
 G5R  C16  C15   single    1.525  0.020  1.525
 G5R  N14  C15   single    1.444  0.020  1.444
 G5R  C01  H011  single    0.970  0.020  1.090
 G5R  C01  H012  single    0.970  0.020  1.090
 G5R  C01  H013  single    0.970  0.020  1.090
 G5R  C04  H041  single    0.930  0.020  1.080
 G5R  C07  H071  single    0.970  0.020  1.090
 G5R  C07  H072  single    0.970  0.020  1.090
 G5R  C08  H081  single    0.970  0.020  1.090
 G5R  C09  H092  single    0.970  0.020  1.090
 G5R  C09  H091  single    0.970  0.020  1.090
 G5R  C10  H101  single    0.970  0.020  1.090
 G5R  C10  H102  single    0.970  0.020  1.090
 G5R  C11  H111  single    0.970  0.020  1.090
 G5R  C11  H112  single    0.970  0.020  1.090
 G5R  C12  H122  single    0.970  0.020  1.090
 G5R  C12  H121  single    0.970  0.020  1.090
 G5R  C15  H152  single    0.970  0.020  1.090
 G5R  C15  H151  single    0.970  0.020  1.090
 G5R  C16  H162  single    0.970  0.020  1.090
 G5R  C16  H161  single    0.970  0.020  1.090
 G5R  C17  H171  single    0.970  0.020  1.090
 G5R  C17  H172  single    0.970  0.020  1.090
 G5R  C19  H191  single    0.930  0.020  1.080
 G5R  C21  H211  single    0.930  0.020  1.080
 G5R  C23  H231  single    0.970  0.020  1.090
 G5R  C23  H232  single    0.970  0.020  1.090
 G5R  C23  H233  single    0.970  0.020  1.090
 G5R  C25  H251  single    0.930  0.020  1.080
 G5R  C26  H261  single    0.930  0.020  1.080
 G5R  C29  H291  single    0.970  0.020  1.090
 G5R  C29  H292  single    0.970  0.020  1.090
 G5R  C30  H301  single    0.970  0.020  1.090
 G5R  C30  H302  single    0.970  0.020  1.090
 G5R  C32  H322  single    0.970  0.020  1.090
 G5R  C32  H321  single    0.970  0.020  1.090
 G5R  C33  H331  single    0.970  0.020  1.090
 G5R  C33  H332  single    0.970  0.020  1.090
 G5R  C35  H352  single    0.970  0.020  1.090
 G5R  C35  H351  single    0.970  0.020  1.090
 G5R  C36  H362  single    0.970  0.020  1.090
 G5R  C36  H361  single    0.970  0.020  1.090
 G5R  N14  H141  single    0.860  0.020  1.020

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
 G5R  H013  C01  H012  108.77  3.000
 G5R  H013  C01  H011  108.77  3.000
 G5R  H012  C01  H011  108.85  3.000
 G5R  H013  C01  O02   112.00  3.000
 G5R  H012  C01  O02   111.85  3.000
 G5R  H011  C01  O02   106.50  3.000
 G5R  O02   C03  C27   116.23  3.000
 G5R  C27   C03  C04   119.30  3.000
 G5R  O02   C03  C04   124.48  3.000
 G5R  H041  C04  C05   118.64  3.000
 G5R  H041  C04  C03   120.70  3.000
 G5R  C05   C04  C03   120.66  3.000
 G5R  N06   C05  C25   120.76  3.000
 G5R  N06   C05  C04   119.35  3.000
 G5R  C25   C05  C04   119.89  3.000
 G5R  H072  C07  H071  104.69  3.000
 G5R  H072  C07  N06   107.72  3.000
 G5R  H071  C07  N06   109.48  3.000
 G5R  H072  C07  C08   108.13  3.000
 G5R  H071  C07  C08   109.99  3.000
 G5R  N06   C07  C08   116.17  3.000
 G5R  H081  C08  C12   107.72  3.000
 G5R  H081  C08  C09   108.04  3.000
 G5R  C12   C08  C09   102.15  3.000
 G5R  H081  C08  C07   105.29  3.000
 G5R  C09   C08  C07   117.16  3.000
 G5R  C12   C08  C07   116.05  3.000
 G5R  H091  C09  H092  107.29  3.000
 G5R  H091  C09  C10   109.90  3.000
 G5R  H092  C09  C10   112.52  3.000
 G5R  H091  C09  C08   109.66  3.000
 G5R  H092  C09  C08   113.08  3.000
 G5R  C10   C09  C08   104.38  3.000
 G5R  H102  C10  H101  106.47  3.000
 G5R  H102  C10  C11   112.06  3.000
 G5R  H101  C10  C11   110.53  3.000
 G5R  H102  C10  C09   111.38  3.000
 G5R  H101  C10  C09   110.66  3.000
 G5R  C11   C10  C09   105.81  3.000
 G5R  H112  C11  H111  106.68  3.000
 G5R  H112  C11  C12   112.17  3.000
 G5R  H111  C11  C12   110.01  3.000
 G5R  H112  C11  C10   112.43  3.000
 G5R  H111  C11  C10   110.19  3.000
 G5R  C12   C11  C10   105.40  3.000
 G5R  H121  C12  H122  107.25  3.000
 G5R  H121  C12  C11   113.19  3.000
 G5R  H122  C12  C11   110.20  3.000
 G5R  H121  C12  C08   112.93  3.000
 G5R  H122  C12  C08   109.68  3.000
 G5R  C11   C12  C08   103.59  3.000
 G5R  O24   C13  N14   121.59  3.000
 G5R  N14   C13  N06   117.00  3.000
 G5R  O24   C13  N06   121.41  3.000
 G5R  H151  C15  H152  106.66  3.000
 G5R  H151  C15  N14   106.95  3.000
 G5R  H152  C15  N14   109.77  3.000
 G5R  H151  C15  C16   109.77  3.000
 G5R  H152  C15  C16   110.03  3.000
 G5R  N14   C15  C16   113.40  3.000
 G5R  H161  C16  H162  107.40  3.000
 G5R  H161  C16  C17   109.26  3.000
 G5R  H162  C16  C17   110.08  3.000
 G5R  H161  C16  C15   109.76  3.000
 G5R  H162  C16  C15   109.48  3.000
 G5R  C17   C16  C15   110.79  3.000
 G5R  H172  C17  H171  106.83  3.000
 G5R  H172  C17  N18   108.68  3.000
 G5R  H171  C17  N18   107.58  3.000
 G5R  H172  C17  C16   110.62  3.000
 G5R  H171  C17  C16   110.12  3.000
 G5R  N18   C17  C16   112.79  3.000
 G5R  H191  C19  N20   126.21  3.000
 G5R  H191  C19  N18   121.71  3.000
 G5R  N20   C19  N18   112.07  3.000
 G5R  H211  C21  N20   122.08  3.000
 G5R  H211  C21  C22   127.09  3.000
 G5R  N20   C21  C22   110.84  3.000
 G5R  N18   C22  C23   123.85  3.000
 G5R  N18   C22  C21   104.79  3.000
 G5R  C23   C22  C21   131.36  3.000
 G5R  H233  C23  H232  107.64  3.000
 G5R  H233  C23  H231  107.61  3.000
 G5R  H232  C23  H231  107.35  3.000
 G5R  H233  C23  C22   109.60  3.000
 G5R  H232  C23  C22   112.08  3.000
 G5R  H231  C23  C22   112.34  3.000
 G5R  H251  C25  C26   120.15  3.000
 G5R  H251  C25  C05   120.24  3.000
 G5R  C26   C25  C05   119.61  3.000
 G5R  H261  C26  C27   118.83  3.000
 G5R  H261  C26  C25   120.04  3.000
 G5R  C27   C26  C25   121.12  3.000
 G5R  O28   C27  C26   120.88  3.000
 G5R  C26   C27  C03   119.41  3.000
 G5R  O28   C27  C03   119.66  3.000
 G5R  H292  C29  H291  107.49  3.000
 G5R  H292  C29  O28   105.55  3.000
 G5R  H291  C29  O28   111.48  3.000
 G5R  H292  C29  C30   111.03  3.000
 G5R  H291  C29  C30   109.38  3.000
 G5R  O28   C29  C30   111.78  3.000
 G5R  H302  C30  H301  106.50  3.000
 G5R  H302  C30  N31   107.95  3.000
 G5R  H301  C30  N31   112.41  3.000
 G5R  H302  C30  C29   108.59  3.000
 G5R  H301  C30  C29   109.99  3.000
 G5R  N31   C30  C29   111.20  3.000
 G5R  H321  C32  H322  106.88  3.000
 G5R  H321  C32  N31   108.78  3.000
 G5R  H322  C32  N31   112.24  3.000
 G5R  H321  C32  C33   110.85  3.000
 G5R  H322  C32  C33   107.83  3.000
 G5R  N31   C32  C33   110.22  3.000
 G5R  H332  C33  H331  106.74  3.000
 G5R  H332  C33  O34   107.66  3.000
 G5R  H331  C33  O34   110.85  3.000
 G5R  H332  C33  C32   110.11  3.000
 G5R  H331  C33  C32   110.32  3.000
 G5R  O34   C33  C32   111.05  3.000
 G5R  H351  C35  H352  107.70  3.000
 G5R  H351  C35  O34   110.95  3.000
 G5R  H352  C35  O34   106.62  3.000
 G5R  H351  C35  C36   109.46  3.000
 G5R  H352  C35  C36   109.87  3.000
 G5R  O34   C35  C36   112.11  3.000
 G5R  H361  C36  H362  106.14  3.000
 G5R  H361  C36  N31   111.96  3.000
 G5R  H362  C36  N31   110.63  3.000
 G5R  H361  C36  C35   111.27  3.000
 G5R  H362  C36  C35   108.43  3.000
 G5R  N31   C36  C35   108.36  3.000
 G5R  C13   N06  C07   124.12  3.000
 G5R  C13   N06  C05   116.39  3.000
 G5R  C07   N06  C05   118.16  3.000
 G5R  H141  N14  C15   116.88  3.000
 G5R  H141  N14  C13   121.33  3.000
 G5R  C15   N14  C13   121.74  3.000
 G5R  C22   N18  C19   107.24  3.000
 G5R  C19   N18  C17   125.66  3.000
 G5R  C22   N18  C17   127.01  3.000
 G5R  C21   N20  C19   105.06  3.000
 G5R  C36   N31  C32   110.04  3.000
 G5R  C32   N31  C30   112.16  3.000
 G5R  C36   N31  C30   114.57  3.000
 G5R  C03   O02  C01   118.38  3.000
 G5R  C29   O28  C27   115.90  3.000
 G5R  C35   O34  C33   111.79  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
 G5R  CONST_01  C25   C26  C27  C03     0.00   0.0  0
 G5R  CONST_02  C25   C05  C04  C03     0.00   0.0  0
 G5R  CONST_03  C26   C27  C03  C04     0.00   0.0  0
 G5R  CONST_04  C26   C25  C05  C04     0.00   0.0  0
 G5R  CONST_05  C27   C03  C04  C05     0.00   0.0  0
 G5R  CONST_06  C27   C26  C25  C05     0.00   0.0  0
 G5R  CONST_07  C22   C21  N20  C19     0.00   0.0  0
 G5R  CONST_08  C21   C22  N18  C19     0.00   0.0  0
 G5R  CONST_09  N18   C19  N20  C21     0.00   0.0  0
 G5R  CONST_10  N20   C19  N18  C22     0.00   0.0  0
 G5R  CONST_11  N20   C21  C22  N18     0.00   0.0  0
 G5R  CONST_12  N06   C05  C04  C03   180.00   0.0  0
 G5R  CONST_13  O28   C27  C03  C04   180.00   0.0  0
 G5R  CONST_14  O02   C03  C04  C05   180.00   0.0  0
 G5R  CONST_15  C21   C22  N18  C17   180.00   0.0  0
 G5R  CONST_16  N20   C19  N18  C17   180.00   0.0  0
 G5R  CONST_17  C23   C22  N18  C19   180.00   0.0  0
 G5R  CONST_18  N20   C21  C22  C23   180.00   0.0  0
 G5R  CONST_19  O28   C27  C26  C25   180.00   0.0  0
 G5R  CONST_20  O02   C03  C27  C26   180.00   0.0  0
 G5R  CONST_21  N06   C05  C25  C26   180.00   0.0  0
 G5R  CONST_22  H261  C26  C27  C03   180.00   0.0  0
 G5R  CONST_23  H251  C25  C05  C04   180.00   0.0  0
 G5R  CONST_24  H261  C26  C25  C05   180.00   0.0  0
 G5R  CONST_25  H211  C21  N20  C19   180.00   0.0  0
 G5R  CONST_26  H191  C19  N20  C21   180.00   0.0  0
 G5R  CONST_27  H191  C19  N18  C22   180.00   0.0  0
 G5R  CONST_28  H041  C04  C05  C25   180.00   0.0  0
 G5R  CONST_29  H041  C04  C03  C27   180.00   0.0  0
 G5R  CONST_30  H251  C25  C26  C27   180.00   0.0  0
 G5R  CONST_31  H211  C21  C22  N18   180.00   0.0  0
 G5R  CONST_36  O24   C13  N06  C05     0.00   0.0  0
 G5R  CONST_37  N14   C13  N06  C05   180.00   0.0  0
 G5R  CONST_38  O24   C13  N06  C07   180.00   0.0  0
 G5R  CONST_39  O24   C13  N14  C15     0.00   0.0  0
 G5R  CONST_40  N14   C13  N06  C07     0.00   0.0  0
 G5R  CONST_41  N06   C13  N14  C15   180.00   0.0  0
 G5R  CONST_42  H141  N14  C13  O24   180.00   0.0  0
 G5R  CONST_43  H141  N14  C13  N06     0.00   0.0  0
 G5R  Var_01    C10   C11  C12  C08   -29.33  30.0  1
 G5R  Var_02    C11   C10  C09  C08    21.55  30.0  1
 G5R  Var_03    C12   C11  C10  C09     4.80  30.0  1
 G5R  Var_04    C35   O34  C33  C32   -65.14  30.0  1
 G5R  Var_05    C35   C36  N31  C32   -67.37  30.0  1
 G5R  Var_06    C36   C35  O34  C33    29.92  30.0  1
 G5R  Var_07    C36   N31  C32  C33    33.32  30.0  1
 G5R  Var_08    O34   C35  C36  N31    34.67  30.0  1
 G5R  Var_09    O34   C33  C32  N31    31.22  30.0  1
 G5R  Var_10    C35   C36  N31  C30   165.17  30.0  1
 G5R  Var_11    C33   C32  N31  C30   162.11  30.0  1
 G5R  Var_12    H111  C11  C12  C08    89.45  30.0  1
 G5R  Var_13    H112  C11  C12  C08  -151.99  30.0  1
 G5R  Var_14    H101  C10  C09  C08   -98.21  30.0  1
 G5R  Var_15    H102  C10  C09  C08   143.55  30.0  1
 G5R  Var_16    H111  C11  C10  C09  -113.86  30.0  1
 G5R  Var_17    H112  C11  C10  C09   127.29  30.0  1
 G5R  Var_18    H122  C12  C11  C10    87.94  30.0  1
 G5R  Var_19    H121  C12  C11  C10  -151.99  30.0  1
 G5R  Var_20    H092  C09  C10  C11   144.54  30.0  1
 G5R  Var_21    H091  C09  C10  C11   -95.98  30.0  1
 G5R  Var_22    H101  C10  C11  C12   124.64  30.0  1
 G5R  Var_23    H102  C10  C11  C12  -116.77  30.0  1
 G5R  Var_24    H362  C36  N31  C32   173.89  30.0  1
 G5R  Var_25    H361  C36  N31  C32    55.72  30.0  1
 G5R  Var_26    H352  C35  O34  C33   150.19  30.0  1
 G5R  Var_27    H351  C35  O34  C33   -92.81  30.0  1
 G5R  Var_28    H331  C33  O34  C35    57.86  30.0  1
 G5R  Var_29    H332  C33  O34  C35   174.26  30.0  1
 G5R  Var_30    H322  C32  N31  C36   -86.90  30.0  1
 G5R  Var_31    H321  C32  N31  C36   155.04  30.0  1
 G5R  Var_32    H352  C35  C36  N31   -83.69  30.0  1
 G5R  Var_33    H351  C35  C36  N31   158.24  30.0  1
 G5R  Var_34    H331  C33  C32  N31   -92.09  30.0  1
 G5R  Var_35    H332  C33  C32  N31   150.37  30.0  1
 G5R  Var_36    H362  C36  C35  O34   154.80  30.0  1
 G5R  Var_37    H361  C36  C35  O34   -88.83  30.0  1
 G5R  Var_38    H322  C32  C33  O34   154.06  30.0  1
 G5R  Var_39    H321  C32  C33  O34   -89.27  30.0  1
 G5R  Var_40    C27   C03  O02  C01   178.93  30.0  2
 G5R  Var_41    C04   C03  O02  C01    -1.23  30.0  2
 G5R  Var_42    C29   O28  C27  C03    82.89  30.0  1
 G5R  Var_43    C08   C07  N06  C05    93.87  30.0  3
 G5R  Var_44    C22   N18  C17  C16    80.43  30.0  1
 G5R  Var_45    C19   N18  C17  C16   -95.78  30.0  1
 G5R  Var_46    C29   O28  C27  C26   -99.74  30.0  1
 G5R  Var_47    C36   N31  C30  C29   -78.20  30.0  2
 G5R  Var_48    C32   N31  C30  C29   155.42  30.0  2
 G5R  Var_49    H171  C17  N18  C19    25.85  30.0  2
 G5R  Var_50    H172  C17  N18  C19   141.18  30.0  2
 G5R  Var_51    H231  C23  C22  C21   118.23  30.0  2
 G5R  Var_52    H232  C23  C22  C21  -120.80  30.0  2
 G5R  Var_53    H233  C23  C22  C21    -1.35  30.0  2
 G5R  Var_54    H171  C17  N18  C22  -157.94  30.0  2
 G5R  Var_55    H172  C17  N18  C22   -42.61  30.0  2
 G5R  Var_56    H362  C36  N31  C30    46.42  30.0  1
 G5R  Var_57    H361  C36  N31  C30   -71.74  30.0  1
 G5R  Var_58    H322  C32  N31  C30    41.89  30.0  1
 G5R  Var_59    H321  C32  N31  C30   -76.17  30.0  1
 G5R  Var_60    H301  C30  N31  C32   -80.76  30.0  3
 G5R  Var_61    H302  C30  N31  C32    36.41  30.0  3
 G5R  Var_62    H301  C30  N31  C36    45.62  30.0  3
 G5R  Var_63    H302  C30  N31  C36   162.78  30.0  3
 G5R  Var_64    H231  C23  C22  N18   -62.68  30.0  2
 G5R  Var_65    H232  C23  C22  N18    58.29  30.0  2
 G5R  Var_66    H233  C23  C22  N18   177.74  30.0  2
 G5R  Var_67    C13   N06  C07  C08   -99.74  30.0  2
 G5R  Var_68    N18   C17  C16  C15   177.02  30.0  3
 G5R  Var_69    C30   C29  O28  C27    80.92  30.0  2
 G5R  Var_70    O28   C29  C30  N31   175.82  30.0  3
 G5R  Var_71    H011  C01  O02  C03  -178.73  30.0  3
 G5R  Var_72    H012  C01  O02  C03   -59.93  30.0  3
 G5R  Var_73    H013  C01  O02  C03    62.48  30.0  3
 G5R  Var_74    H071  C07  N06  C05  -140.83  30.0  3
 G5R  Var_75    H072  C07  N06  C05   -27.54  30.0  3
 G5R  Var_76    H291  C29  O28  C27   -41.85  30.0  2
 G5R  Var_77    H292  C29  O28  C27  -158.26  30.0  2
 G5R  Var_78    H162  C16  C17  N18   -61.74  30.0  2
 G5R  Var_79    H161  C16  C17  N18    55.98  30.0  2
 G5R  Var_80    H291  C29  C30  N31   -60.22  30.0  3
 G5R  Var_81    H292  C29  C30  N31    58.24  30.0  3
 G5R  Var_82    C16   C15  N14  C13    78.99  30.0  3
 G5R  Var_83    N14   C15  C16  C17   178.17  30.0  3
 G5R  Var_84    H071  C07  N06  C13    25.56  30.0  3
 G5R  Var_85    H072  C07  N06  C13   138.86  30.0  3
 G5R  Var_86    H152  C15  N14  C13   -44.52  30.0  3
 G5R  Var_87    H151  C15  N14  C13  -159.86  30.0  3
 G5R  Var_88    H171  C17  C16  C15    56.84  30.0  3
 G5R  Var_89    H172  C17  C16  C15   -61.02  30.0  3
 G5R  Var_90    H141  N14  C15  C16   -98.51  30.0  2
 G5R  Var_91    H152  C15  C16  C17   -58.46  30.0  3
 G5R  Var_92    H151  C15  C16  C17    58.62  30.0  3
 G5R  Var_93    H162  C16  C15  N14    56.58  30.0  2
 G5R  Var_94    H161  C16  C15  N14   -61.08  30.0  2
 G5R  Var_95    H301  C30  C29  O28    50.63  30.0  1
 G5R  Var_96    H302  C30  C29  O28   -65.55  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
 G5R  chir_01  C08  C12  C07  C09  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
 G5R  plan-1  C17   0.020
 G5R  plan-1  C19   0.020
 G5R  plan-1  C21   0.020
 G5R  plan-1  C22   0.020
 G5R  plan-1  C23   0.020
 G5R  plan-1  N18   0.020
 G5R  plan-1  N20   0.020
 G5R  plan-1  H211  0.020
 G5R  plan-1  H191  0.020
 G5R  plan-2  C03   0.020
 G5R  plan-2  C04   0.020
 G5R  plan-2  C05   0.020
 G5R  plan-2  C25   0.020
 G5R  plan-2  C26   0.020
 G5R  plan-2  C27   0.020
 G5R  plan-2  N06   0.020
 G5R  plan-2  O02   0.020
 G5R  plan-2  O28   0.020
 G5R  plan-2  H041  0.020
 G5R  plan-2  H251  0.020
 G5R  plan-2  H261  0.020
 G5R  plan-3  C05   0.020
 G5R  plan-3  C07   0.020
 G5R  plan-3  C13   0.020
 G5R  plan-3  C15   0.020
 G5R  plan-3  N06   0.020
 G5R  plan-3  N14   0.020
 G5R  plan-3  O24   0.020
 G5R  plan-3  H141  0.020

