# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 01:25:06 2021
#   Inital geometry file: a 174 line input string
#   Ligand name: (3R,5R)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-8-oxo-7-phenyl-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c3CCCN(C(=O)c13)c4ccccc4
#
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
 HR2  HR2  '(3R,5R)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-8-oxo-7-phenyl-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoic acid'  ligand  73  38  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HR2
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
 HR2  N1    N  NR5   0  -0.549  32.6192   -7.7403  -2.7854
 HR2  C4    C  CR5   0   0.050  34.2820   -8.9254  -3.7104
 HR2  C5    C  CR5   0  -0.090  34.8365   -7.8107  -3.0455
 HR2  C6    C  CH2   0  -0.555  34.9881  -10.0363  -4.4207
 HR2  C7    C  CR6   0   0.512  38.9441   -6.7544  -2.8552
 HR2  C8    C  CR16  0  -0.299  37.0217   -7.3280  -4.1364
 HR2  C10   C  CH1   0  -0.117  31.2938   -7.2048  -2.4514
 HR2  C13   C  C     0   0.498  31.9861   -9.9162  -3.9677
 HR2  C15   C  CR16  0  -0.397  38.3642   -6.9829  -4.0881
 HR2  C17   C  CR6   0   0.328  31.6329  -11.6487  -5.5828
 HR2  C20   C  CH2   0  -0.477  33.6704   -5.8475  -0.2786
 HR2  C21   C  CH1   0   0.041  33.9022   -4.5001   0.3980
 HR2  C22   C  CH2   0  -0.475  33.8028   -4.5708   1.9218
 HR2  C24   C  CH2   0  -0.582  34.7220   -5.3617   4.1076
 HR2  C28   C  CR16  0  -0.280  30.6756  -11.6420  -6.5905
 HR2  F1    F  F     0  -0.316  40.2408   -6.4074  -2.7993
 HR2  C9    C  CR6   0   0.006  36.2590   -7.4539  -2.9733
 HR2  C14   C  CR16  0  -0.305  36.8923   -7.2303  -1.7496
 HR2  C18   C  CR16  0  -0.394  38.2307   -6.8724  -1.6788
 HR2  C3    C  CR5   0   0.365  33.7837   -7.0906  -2.5001
 HR2  C19   C  CH2   0  -0.557  33.8684   -5.7780  -1.7941
 HR2  O33   O  OH1   0  -0.665  33.0255   -3.5126  -0.1101
 HR2  C23   C  CH1   0   0.023  34.8310   -5.4761   2.5966
 HR2  O34   O  OH1   0  -0.666  36.1605   -5.1183   2.2636
 HR2  O27   O  O     0  -0.448  35.8946   -7.4294   4.4648
 HR2  O26   O  OH1   0  -0.591  36.2105   -5.7487   5.8933
 HR2  C12   C  CH3   0  -0.671  30.3769   -7.1275  -3.6645
 HR2  C11   C  CH3   0  -0.663  30.6535   -7.9204  -1.2687
 HR2  C2    C  CH2   0  -0.419  34.6341  -10.1042  -5.9106
 HR2  C16   C  CH2   0  -0.346  33.1623   -9.7887  -6.1514
 HR2  N15   N  NT    0  -0.572  32.2681  -10.4395  -5.1959
 HR2  O14   O  O     0  -0.477  31.0710  -10.3532  -3.2818
 HR2  C1    C  CR5   0   0.158  32.9129   -8.8581  -3.5365
 HR2  C29   C  CR16  0  -0.256  30.0746  -12.8290  -6.9866
 HR2  C30   C  CR16  0  -0.256  30.4165  -14.0246  -6.3690
 HR2  C31   C  CR16  0  -0.259  31.3706  -14.0301  -5.3592
 HR2  C32   C  CR16  0  -0.276  31.9822  -12.8471  -4.9703
 HR2  H61   H  HCH2  0   0.257  36.0676   -9.9416  -4.2978
 HR2  H62   H  HCH2  0   0.250  34.7198  -10.9882  -3.9545
 HR2  H8    H  HCR6  0   0.259  36.5564   -7.4859  -5.1014
 HR2  H10   H  HCH1  0   0.258  31.4752   -6.1758  -2.1437
 HR2  H15   H  HCR6  0   0.280  38.9448   -6.8820  -4.9959
 HR2  H201  H  HCH2  0   0.241  32.6666   -6.2080  -0.0310
 HR2  H202  H  HCH2  0   0.238  34.3542   -6.5948   0.1338
 HR2  H21   H  HCH1  0   0.219  34.9033   -4.1440   0.1292
 HR2  H221  H  HCH2  0   0.239  33.9088   -3.5545   2.3146
 HR2  H222  H  HCH2  0   0.230  32.8021   -4.9194   2.2009
 HR2  H241  H  HCH2  0   0.268  34.8938   -4.3311   4.4247
 HR2  H242  H  HCH2  0   0.294  33.7063   -5.6220   4.4209
 HR2  H28   H  HCR6  0   0.264  30.4004  -10.7076  -7.0641
 HR2  H14   H  HCR6  0   0.255  36.3349   -7.3594  -0.8306
 HR2  H18   H  HCR6  0   0.279  38.7108   -6.7003  -0.7243
 HR2  H191  H  HCH2  0   0.266  33.1691   -5.0601  -2.2297
 HR2  H192  H  HCH2  0   0.262  34.8633   -5.3746  -1.9957
 HR2  HO33  H  HOH1  0   0.441  32.1234   -3.7694   0.1111
 HR2  H23   H  HCH1  0   0.227  34.6328   -6.5180   2.3184
 HR2  HO34  H  HOH1  0   0.443  36.3804   -5.4718   1.3973
 HR2  HO26  H  HOH1  0   0.479  36.7853   -6.3901   6.3382
 HR2  H121  H  HCH3  0   0.245  29.4921   -6.5489  -3.3981
 HR2  H122  H  HCH3  0   0.241  30.8671   -6.6221  -4.4967
 HR2  H123  H  HCH3  0   0.239  30.0358   -8.1047  -3.9985
 HR2  H111  H  HCH3  0   0.250  30.3696   -8.9371  -1.5239
 HR2  H112  H  HCH3  0   0.231  31.3316   -7.9572  -0.4156
 HR2  H113  H  HCH3  0   0.230  29.7602   -7.3763  -0.9610
 HR2  H21A  H  HCH2  0   0.238  35.2273   -9.3864  -6.4830
 HR2  H22   H  HCH2  0   0.237  34.8824  -11.0962  -6.2942
 HR2  H161  H  HCH2  0   0.259  32.9988   -8.7124  -6.1037
 HR2  H162  H  HCH2  0   0.274  32.8683  -10.1038  -7.1520
 HR2  H29   H  HCR6  0   0.260  29.3312  -12.8163  -7.7726
 HR2  H30   H  HCR6  0   0.259  29.9425  -14.9487  -6.6732
 HR2  H31   H  HCR6  0   0.260  31.6447  -14.9590  -4.8762
 HR2  H32   H  HCR6  0   0.258  32.7370  -12.8534  -4.1941
 HR2  C25   C  C     0   0.549  35.6677   -6.2973   4.8130

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
 HR2  N1   C1    aromatic  1.378  0.020  1.378
 HR2  N1   C10   single    1.468  0.020  1.468
 HR2  N1   C3    aromatic  1.364  0.020  1.364
 HR2  C4   C6    single    1.496  0.020  1.496
 HR2  C4   C1    aromatic  1.382  0.020  1.382
 HR2  C4   C5    aromatic  1.411  0.020  1.411
 HR2  C5   C9    single    1.468  0.020  1.468
 HR2  C5   C3    aromatic  1.387  0.020  1.387
 HR2  C6   C2    single    1.533  0.020  1.533
 HR2  C6   H61   single    0.970  0.020  1.090
 HR2  C6   H62   single    0.970  0.020  1.090
 HR2  C7   C15   aromatic  1.381  0.020  1.381
 HR2  C7   F1    single    1.343  0.020  1.343
 HR2  C7   C18   aromatic  1.381  0.020  1.381
 HR2  C8   C15   aromatic  1.387  0.020  1.387
 HR2  C8   C9    aromatic  1.397  0.020  1.397
 HR2  C8   H8    single    0.930  0.020  1.080
 HR2  C10  C12   single    1.523  0.020  1.523
 HR2  C10  C11   single    1.524  0.020  1.524
 HR2  C10  H10   single    0.970  0.020  1.090
 HR2  C13  N15   single    1.364  0.020  1.364
 HR2  C13  C1    single    1.471  0.020  1.471
 HR2  C13  O14   double    1.224  0.020  1.224
 HR2  C15  H15   single    0.930  0.020  1.080
 HR2  C17  C28   aromatic  1.390  0.020  1.390
 HR2  C17  C32   aromatic  1.390  0.020  1.390
 HR2  C17  N15   single    1.420  0.020  1.420
 HR2  C20  C19   single    1.530  0.020  1.530
 HR2  C20  C21   single    1.525  0.020  1.525
 HR2  C20  H201  single    0.970  0.020  1.090
 HR2  C20  H202  single    0.970  0.020  1.090
 HR2  C21  O33   single    1.415  0.020  1.415
 HR2  C21  C22   single    1.529  0.020  1.529
 HR2  C21  H21   single    0.970  0.020  1.090
 HR2  C22  C23   single    1.527  0.020  1.527
 HR2  C22  H221  single    0.970  0.020  1.090
 HR2  C22  H222  single    0.970  0.020  1.090
 HR2  C24  C23   single    1.519  0.020  1.519
 HR2  C24  C25   single    1.506  0.020  1.506
 HR2  C24  H241  single    0.970  0.020  1.090
 HR2  C24  H242  single    0.970  0.020  1.090
 HR2  C28  C29   aromatic  1.388  0.020  1.388
 HR2  C28  H28   single    0.930  0.020  1.080
 HR2  C9   C14   aromatic  1.396  0.020  1.396
 HR2  C14  C18   aromatic  1.387  0.020  1.387
 HR2  C14  H14   single    0.930  0.020  1.080
 HR2  C18  H18   single    0.930  0.020  1.080
 HR2  C3   C19   single    1.493  0.020  1.493
 HR2  C19  H191  single    0.970  0.020  1.090
 HR2  C19  H192  single    0.970  0.020  1.090
 HR2  O33  HO33  single    0.850  0.020  0.980
 HR2  C23  O34   single    1.417  0.020  1.417
 HR2  C23  H23   single    0.970  0.020  1.090
 HR2  O34  HO34  single    0.850  0.020  0.980
 HR2  C25  O27   double    1.206  0.020  1.206
 HR2  C25  O26   single    1.328  0.020  1.328
 HR2  O26  HO26  single    0.850  0.020  0.980
 HR2  C12  H121  single    0.970  0.020  1.090
 HR2  C12  H122  single    0.970  0.020  1.090
 HR2  C12  H123  single    0.970  0.020  1.090
 HR2  C11  H111  single    0.970  0.020  1.090
 HR2  C11  H112  single    0.970  0.020  1.090
 HR2  C11  H113  single    0.970  0.020  1.090
 HR2  C2   C16   single    1.524  0.020  1.524
 HR2  C2   H21A  single    0.970  0.020  1.090
 HR2  C2   H22   single    0.970  0.020  1.090
 HR2  C16  N15   single    1.462  0.020  1.462
 HR2  C16  H161  single    0.970  0.020  1.090
 HR2  C16  H162  single    0.970  0.020  1.090
 HR2  C29  C30   aromatic  1.389  0.020  1.389
 HR2  C29  H29   single    0.930  0.020  1.080
 HR2  C30  C31   aromatic  1.389  0.020  1.389
 HR2  C30  H30   single    0.930  0.020  1.080
 HR2  C31  C32   aromatic  1.387  0.020  1.387
 HR2  C31  H31   single    0.930  0.020  1.080
 HR2  C32  H32   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 HR2  C1    N1   C3    108.57  3.000
 HR2  C3    N1   C10   123.34  3.000
 HR2  C1    N1   C10   127.75  3.000
 HR2  C1    C4   C6    124.31  3.000
 HR2  C1    C4   C5    106.95  3.000
 HR2  C6    C4   C5    128.67  3.000
 HR2  C3    C5   C9    126.14  3.000
 HR2  C3    C5   C4    107.28  3.000
 HR2  C9    C5   C4    126.56  3.000
 HR2  H62   C6   H61   105.69  3.000
 HR2  H62   C6   C2    108.62  3.000
 HR2  H61   C6   C2    110.00  3.000
 HR2  H62   C6   C4    109.16  3.000
 HR2  H61   C6   C4    110.44  3.000
 HR2  C2    C6   C4    112.68  3.000
 HR2  C18   C7   F1    119.03  3.000
 HR2  C18   C7   C15   121.96  3.000
 HR2  F1    C7   C15   119.02  3.000
 HR2  H8    C8   C9    119.63  3.000
 HR2  H8    C8   C15   118.89  3.000
 HR2  C9    C8   C15   121.47  3.000
 HR2  H10   C10  C11   107.12  3.000
 HR2  H10   C10  C12   106.10  3.000
 HR2  C11   C10  C12   112.91  3.000
 HR2  H10   C10  N1    104.99  3.000
 HR2  C11   C10  N1    112.63  3.000
 HR2  C12   C10  N1    112.39  3.000
 HR2  C1    C13  O14   124.29  3.000
 HR2  O14   C13  N15   121.46  3.000
 HR2  C1    C13  N15   114.17  3.000
 HR2  H15   C15  C8    120.88  3.000
 HR2  H15   C15  C7    120.53  3.000
 HR2  C8    C15  C7    118.59  3.000
 HR2  C32   C17  N15   120.11  3.000
 HR2  N15   C17  C28   120.11  3.000
 HR2  C32   C17  C28   119.77  3.000
 HR2  H202  C20  H201  105.24  3.000
 HR2  H202  C20  C19   108.88  3.000
 HR2  H201  C20  C19   110.95  3.000
 HR2  H202  C20  C21   109.96  3.000
 HR2  H201  C20  C21   109.26  3.000
 HR2  C19   C20  C21   112.31  3.000
 HR2  H21   C21  O33   104.54  3.000
 HR2  H21   C21  C22   108.59  3.000
 HR2  O33   C21  C22   110.48  3.000
 HR2  H21   C21  C20   108.48  3.000
 HR2  C22   C21  C20   113.04  3.000
 HR2  O33   C21  C20   111.29  3.000
 HR2  H222  C22  H221  107.00  3.000
 HR2  H222  C22  C23   108.28  3.000
 HR2  H221  C22  C23   109.06  3.000
 HR2  H222  C22  C21   109.15  3.000
 HR2  H221  C22  C21   107.97  3.000
 HR2  C23   C22  C21   115.09  3.000
 HR2  H242  C24  H241  106.71  3.000
 HR2  H242  C24  C25   107.52  3.000
 HR2  H241  C24  C25   110.58  3.000
 HR2  H242  C24  C23   109.48  3.000
 HR2  H241  C24  C23   110.40  3.000
 HR2  C25   C24  C23   111.96  3.000
 HR2  H28   C28  C29   120.19  3.000
 HR2  H28   C28  C17   119.75  3.000
 HR2  C29   C28  C17   120.06  3.000
 HR2  C14   C9   C8    117.90  3.000
 HR2  C14   C9   C5    121.44  3.000
 HR2  C8    C9   C5    120.67  3.000
 HR2  H14   C14  C18   118.96  3.000
 HR2  H14   C14  C9    119.44  3.000
 HR2  C18   C14  C9    121.59  3.000
 HR2  H18   C18  C14   120.94  3.000
 HR2  H18   C18  C7    120.57  3.000
 HR2  C14   C18  C7    118.49  3.000
 HR2  C19   C3   C5    126.82  3.000
 HR2  C19   C3   N1    124.50  3.000
 HR2  C5    C3   N1    108.57  3.000
 HR2  H192  C19  H191  105.47  3.000
 HR2  H192  C19  C3    106.80  3.000
 HR2  H191  C19  C3    110.66  3.000
 HR2  H192  C19  C20   108.51  3.000
 HR2  H191  C19  C20   109.99  3.000
 HR2  C3    C19  C20   114.91  3.000
 HR2  HO33  O33  C21   108.16  3.000
 HR2  H23   C23  O34   110.49  3.000
 HR2  H23   C23  C24   108.11  3.000
 HR2  O34   C23  C24   106.39  3.000
 HR2  H23   C23  C22   109.24  3.000
 HR2  O34   C23  C22   112.23  3.000
 HR2  C24   C23  C22   110.27  3.000
 HR2  HO34  O34  C23   109.50  3.000
 HR2  HO26  O26  C25   110.03  3.000
 HR2  H123  C12  H122  108.86  3.000
 HR2  H123  C12  H121  107.30  3.000
 HR2  H122  C12  H121  107.79  3.000
 HR2  H123  C12  C10   112.82  3.000
 HR2  H122  C12  C10   111.16  3.000
 HR2  H121  C12  C10   108.72  3.000
 HR2  H113  C11  H112  107.80  3.000
 HR2  H113  C11  H111  108.63  3.000
 HR2  H112  C11  H111  108.35  3.000
 HR2  H113  C11  C10   109.21  3.000
 HR2  H112  C11  C10   111.21  3.000
 HR2  H111  C11  C10   111.54  3.000
 HR2  H22   C2   H21A  106.81  3.000
 HR2  H22   C2   C16   110.61  3.000
 HR2  H21A  C2   C16   107.78  3.000
 HR2  H22   C2   C6    109.22  3.000
 HR2  H21A  C2   C6    110.77  3.000
 HR2  C16   C2   C6    111.55  3.000
 HR2  H162  C16  H161  106.58  3.000
 HR2  H162  C16  N15   107.86  3.000
 HR2  H161  C16  N15   108.62  3.000
 HR2  H162  C16  C2    110.23  3.000
 HR2  H161  C16  C2    110.02  3.000
 HR2  N15   C16  C2    113.28  3.000
 HR2  C16   N15  C17   118.35  3.000
 HR2  C16   N15  C13   122.97  3.000
 HR2  C17   N15  C13   118.65  3.000
 HR2  C13   C1   C4    123.52  3.000
 HR2  C13   C1   N1    127.50  3.000
 HR2  C4    C1   N1    108.62  3.000
 HR2  H29   C29  C30   120.16  3.000
 HR2  H29   C29  C28   119.65  3.000
 HR2  C30   C29  C28   120.18  3.000
 HR2  H30   C30  C31   120.11  3.000
 HR2  H30   C30  C29   120.16  3.000
 HR2  C31   C30  C29   119.72  3.000
 HR2  H31   C31  C32   119.68  3.000
 HR2  H31   C31  C30   120.11  3.000
 HR2  C32   C31  C30   120.21  3.000
 HR2  H32   C32  C31   120.22  3.000
 HR2  H32   C32  C17   119.73  3.000
 HR2  C31   C32  C17   120.05  3.000
 HR2  O26   C25  O27   123.08  3.000
 HR2  O26   C25  C24   112.41  3.000
 HR2  O27   C25  C24   124.49  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 HR2  CONST_01  C5    C4   C1   N1      0.00   0.0  0
 HR2  CONST_02  C4    C5   C3   N1      0.00   0.0  0
 HR2  CONST_03  C9    C5   C3   N1    180.00   0.0  0
 HR2  CONST_04  C3    N1   C1   C4      0.00   0.0  0
 HR2  CONST_07  C15   C8   C9   C5    180.00   0.0  0
 HR2  CONST_08  C18   C14  C9   C5    180.00   0.0  0
 HR2  CONST_09  C1    N1   C3   C5      0.00   0.0  0
 HR2  CONST_10  C9    C8   C15  C7      0.00   0.0  0
 HR2  CONST_11  C9    C14  C18  C7      0.00   0.0  0
 HR2  CONST_12  C18   C7   C15  C8      0.00   0.0  0
 HR2  CONST_14  C18   C14  C9   C8      0.00   0.0  0
 HR2  CONST_15  C14   C18  C7   C15     0.00   0.0  0
 HR2  CONST_16  C14   C9   C8   C15     0.00   0.0  0
 HR2  CONST_17  C30   C29  C28  C17     0.00   0.0  0
 HR2  CONST_18  C30   C31  C32  C17     0.00   0.0  0
 HR2  CONST_19  C31   C32  C17  C28     0.00   0.0  0
 HR2  CONST_20  C31   C30  C29  C28     0.00   0.0  0
 HR2  CONST_21  C1    C4   C5   C9    180.00   0.0  0
 HR2  CONST_23  C1    C4   C5   C3      0.00   0.0  0
 HR2  CONST_24  C32   C17  C28  C29     0.00   0.0  0
 HR2  CONST_25  C32   C31  C30  C29     0.00   0.0  0
 HR2  CONST_26  C9    C5   C4   C6      0.00   0.0  0
 HR2  CONST_27  C29   C28  C17  N15   180.00   0.0  0
 HR2  CONST_28  C31   C32  C17  N15   180.00   0.0  0
 HR2  CONST_29  C1    C13  N15  C17   180.00   0.0  0
 HR2  CONST_31  C10   N1   C1   C4    180.00   0.0  0
 HR2  CONST_32  C19   C3   C5   C4    180.00   0.0  0
 HR2  CONST_33  C10   N1   C3   C5    180.00   0.0  0
 HR2  CONST_34  F1    C7   C15  C8    180.00   0.0  0
 HR2  CONST_35  C13   C1   N1   C10     0.00   0.0  0
 HR2  CONST_36  C14   C18  C7   F1    180.00   0.0  0
 HR2  CONST_37  C19   C3   C5   C9      0.00   0.0  0
 HR2  CONST_38  C1    N1   C3   C19   180.00   0.0  0
 HR2  CONST_39  O14   C13  N15  C17     0.00   0.0  0
 HR2  CONST_40  O14   C13  N15  C16   180.00   0.0  0
 HR2  CONST_41  H8    C8   C9   C5      0.00   0.0  0
 HR2  CONST_42  H14   C14  C9   C5      0.00   0.0  0
 HR2  CONST_43  H18   C18  C7   C15   180.00   0.0  0
 HR2  CONST_44  H29   C29  C28  C17   180.00   0.0  0
 HR2  CONST_45  H31   C31  C32  C17   180.00   0.0  0
 HR2  CONST_46  H32   C32  C17  C28   180.00   0.0  0
 HR2  CONST_47  H30   C30  C29  C28   180.00   0.0  0
 HR2  CONST_48  H15   C15  C8   C9    180.00   0.0  0
 HR2  CONST_49  H28   C28  C17  N15     0.00   0.0  0
 HR2  CONST_50  HO26  O26  C25  C24   180.00   0.0  0
 HR2  Var_01    N15   C13  C1   N1    145.47  30.0  1
 HR2  Var_02    C16   C2   C6   C4    -38.03  30.0  1
 HR2  Var_03    C2    C6   C4   C5   -118.40  30.0  1
 HR2  Var_04    N15   C16  C2   C6    -43.50  30.0  1
 HR2  Var_05    C28   C17  N15  C13   110.66  30.0  2
 HR2  Var_06    C2    C16  N15  C13    84.16  30.0  1
 HR2  Var_07    C20   C19  C3   N1     77.37  30.0  2
 HR2  Var_08    C12   C10  N1   C3    125.39  30.0  2
 HR2  Var_09    C3    C19  C20  C21   174.45  30.0  3
 HR2  Var_10    H121  C12  C10  N1   -169.03  30.0  3
 HR2  Var_11    H111  C11  C10  N1    -69.53  30.0  3
 HR2  Var_12    O27   C25  C24  C23   -40.29  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
 HR2  chir_01  C21  C20  O33  C22  negativ
 HR2  chir_02  C23  O34  C24  C22  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
 HR2  plan-1  C5    0.020
 HR2  plan-1  C7    0.020
 HR2  plan-1  C8    0.020
 HR2  plan-1  C15   0.020
 HR2  plan-1  F1    0.020
 HR2  plan-1  C9    0.020
 HR2  plan-1  C14   0.020
 HR2  plan-1  C18   0.020
 HR2  plan-1  H8    0.020
 HR2  plan-1  H15   0.020
 HR2  plan-1  H14   0.020
 HR2  plan-1  H18   0.020
 HR2  plan-2  C17   0.020
 HR2  plan-2  C28   0.020
 HR2  plan-2  N15   0.020
 HR2  plan-2  C29   0.020
 HR2  plan-2  C30   0.020
 HR2  plan-2  C31   0.020
 HR2  plan-2  C32   0.020
 HR2  plan-2  H28   0.020
 HR2  plan-2  H29   0.020
 HR2  plan-2  H30   0.020
 HR2  plan-2  H31   0.020
 HR2  plan-2  H32   0.020
 HR2  plan-3  N1    0.020
 HR2  plan-3  C4    0.020
 HR2  plan-3  C5    0.020
 HR2  plan-3  C6    0.020
 HR2  plan-3  C10   0.020
 HR2  plan-3  C13   0.020
 HR2  plan-3  C9    0.020
 HR2  plan-3  C3    0.020
 HR2  plan-3  C19   0.020
 HR2  plan-3  C1    0.020
 HR2  plan-4  C13   0.020
 HR2  plan-4  C17   0.020
 HR2  plan-4  C16   0.020
 HR2  plan-4  N15   0.020
 HR2  plan-4  O14   0.020
 HR2  plan-4  C1    0.020
 HR2  plan-5  C24   0.020
 HR2  plan-5  O27   0.020
 HR2  plan-5  O26   0.020
 HR2  plan-5  HO26  0.020
 HR2  plan-5  C25   0.020

