# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 12:37:14 2021
#   Inital geometry file: a 203 line input string
#   Ligand name: {4-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-carboxyphenyl}propanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccc(C(C(O)=O)C(O)=O)c(c1)C(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=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
 852  852  '{4-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-carboxyphenyl}propanedioic acid'  ligand  81  46  .  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_852
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
 852  C1    C  CR6   0   0.158  19.2841  25.8229  20.1588
 852  C2    C  CR16  0  -0.276  17.9803  25.6254  19.7219
 852  C3    C  CR16  0  -0.279  17.3944  26.4982  18.8222
 852  C4    C  CR6   0   0.190  18.0744  27.6101  18.3380
 852  C5    C  CR6   0  -0.051  19.3755  27.8350  18.8024
 852  C6    C  CR16  0  -0.322  19.9684  26.9295  19.6801
 852  C7    C  CH2   0  -0.523  19.9065  24.9130  21.1735
 852  C8    C  CH1   0  -0.224  19.5328  25.3542  22.6057
 852  C9    C  C     0   0.576  20.1993  24.4079  23.5955
 852  N10   N  NH1   0  -0.642  19.4646  23.3409  23.9392
 852  O11   O  O     0  -0.485  21.3297  24.6083  24.0101
 852  N12   N  NH1   0  -0.625  19.9494  26.7044  22.8601
 852  C13   C  C     0   0.531  19.1007  27.7514  22.9212
 852  O14   O  O     0  -0.489  17.8871  27.6319  22.8629
 852  C15   C  CH3   0  -0.778  19.7636  29.0983  23.0597
 852  C16   C  CH1   0  -0.165  20.0360  22.2216  24.6404
 852  C17   C  C     0   0.568  21.0402  21.5066  23.7245
 852  N18   N  NT    0  -0.444  21.8613  20.6148  24.3110
 852  O19   O  O     0  -0.491  21.0519  21.7384  22.5247
 852  C20   C  CH2   0  -0.336  21.7773  20.2451  25.7202
 852  C21   C  CH2   0  -0.431  20.4995  19.5075  26.1056
 852  C22   C  CH2   0  -0.420  22.7919  19.8457  23.4979
 852  C23   C  CR6   0   0.117  22.3281  18.4293  23.2729
 852  C24   C  CH2   0  -0.441  19.2921  20.4145  26.2920
 852  C25   C  CH2   0  -0.473  18.9214  21.2639  25.0842
 852  C26   C  CR16  0  -0.277  21.1455  18.1683  22.5822
 852  C27   C  CR16  0  -0.296  20.7082  16.8698  22.3912
 852  C28   C  CR6   0   0.078  21.4406  15.7841  22.8801
 852  C29   C  CR16  0  -0.297  22.6245  16.0485  23.5654
 852  C30   C  CR16  0  -0.294  23.0576  17.3531  23.7618
 852  C31   C  CR6   0   0.091  20.9725  14.3986  22.6766
 852  C32   C  CR16  0  -0.312  21.8797  13.3648  22.4364
 852  C33   C  CR16  0  -0.240  21.4411  12.0622  22.2499
 852  C34   C  CR16  0  -0.267  20.0850  11.7668  22.2986
 852  C35   C  CR16  0  -0.240  19.1721  12.7862  22.5350
 852  C36   C  CR16  0  -0.312  19.6118  14.0886  22.7223
 852  C37   C  C     0   0.482  20.2039  29.0201  18.4487
 852  O38   O  OH1   0  -0.591  19.4858  30.1210  18.2725
 852  O39   O  O     0  -0.428  21.4078  28.9983  18.3808
 852  C40   C  CH1   0  -0.633  17.4046  28.5062  17.3192
 852  C41   C  C     0   0.569  16.5372  27.6927  16.3665
 852  O42   O  OH1   0  -0.582  15.2438  27.8691  16.5771
 852  O43   O  O     0  -0.412  16.9974  26.9702  15.5246
 852  C76   C  C     0   0.589  16.6111  29.6122  17.9936
 852  O78   O  OH1   0  -0.587  16.3979  30.6185  17.1590
 852  O79   O  O     0  -0.410  16.2176  29.5751  19.1270
 852  H2    H  HCR6  0   0.260  17.4115  24.7772  20.0837
 852  H3    H  HCR6  0   0.260  16.3804  26.2960  18.5020
 852  H6    H  HCR6  0   0.264  20.9840  27.1057  20.0112
 852  H71   H  HCH2  0   0.273  19.5771  23.8839  21.0205
 852  H72   H  HCH2  0   0.268  20.9943  24.9177  21.0735
 852  H8    H  HCH1  0   0.293  18.4479  25.3162  22.7171
 852  H10   H  HNH1  0   0.407  18.5723  23.2026  23.4906
 852  H12   H  HNH1  0   0.398  20.9404  26.8740  22.9269
 852  H151  H  HCH3  0   0.266  19.3213  29.6419  23.8937
 852  H152  H  HCH3  0   0.249  20.8400  29.0439  23.2102
 852  H153  H  HCH3  0   0.263  19.5744  29.6811  22.1573
 852  H16   H  HCH1  0   0.277  20.5502  22.5989  25.5291
 852  H201  H  HCH2  0   0.273  22.6330  19.6018  25.9201
 852  H202  H  HCH2  0   0.257  21.9171  21.1275  26.3511
 852  H211  H  HCH2  0   0.237  20.2942  18.7393  25.3559
 852  H212  H  HCH2  0   0.243  20.6861  18.9834  27.0458
 852  H221  H  HCH2  0   0.280  22.9284  20.3567  22.5466
 852  H222  H  HCH2  0   0.272  23.7612  19.8406  24.0006
 852  H241  H  HCH2  0   0.245  18.4270  19.8069  26.5651
 852  H242  H  HCH2  0   0.227  19.4759  21.0825  27.1398
 852  H251  H  HCH2  0   0.261  18.0504  21.8671  25.3504
 852  H252  H  HCH2  0   0.244  18.6151  20.6343  24.2432
 852  H26   H  HCR6  0   0.254  20.5635  18.9879  22.1783
 852  H27   H  HCR6  0   0.254  19.7956  16.6973  21.8339
 852  H29   H  HCR6  0   0.253  23.2062  15.2322  23.9757
 852  H30   H  HCR6  0   0.254  23.9741  17.5312  24.3122
 852  H32   H  HCR6  0   0.254  22.9393  13.5809  22.3757
 852  H33   H  HCR6  0   0.258  22.1615  11.2772  22.0591
 852  H34   H  HCR6  0   0.257  19.7429  10.7505  22.1524
 852  H35   H  HCR6  0   0.257  18.1129  12.5681  22.5813
 852  H36   H  HCR6  0   0.254  18.8879  14.8680  22.9256
 852  H38   H  HOH1  0   0.492  20.0624  30.8645  18.0375
 852  H40   H  HCH1  0   0.343  18.1527  28.9665  16.6724
 852  H42   H  HOH1  0   0.494  14.7192  27.3489  15.9476
 852  H78   H  HOH1  0   0.486  15.8626  31.3018  17.5901

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
 852  C1   C2    aromatic  1.389  0.020  1.389
 852  C1   C6    aromatic  1.386  0.020  1.386
 852  C1   C7    single    1.498  0.020  1.498
 852  C2   C3    aromatic  1.384  0.020  1.384
 852  C2   H2    single    0.930  0.020  1.080
 852  C3   C4    aromatic  1.390  0.020  1.390
 852  C3   H3    single    0.930  0.020  1.080
 852  C4   C5    aromatic  1.400  0.020  1.400
 852  C4   C40   single    1.513  0.020  1.513
 852  C5   C6    aromatic  1.394  0.020  1.394
 852  C5   C37   single    1.489  0.020  1.489
 852  C6   H6    single    0.930  0.020  1.080
 852  C7   C8    single    1.545  0.020  1.545
 852  C7   H71   single    0.970  0.020  1.090
 852  C7   H72   single    0.970  0.020  1.090
 852  C8   C9    single    1.523  0.020  1.523
 852  C8   N12   single    1.436  0.020  1.436
 852  C8   H8    single    0.970  0.020  1.090
 852  C9   N10   single    1.340  0.020  1.340
 852  C9   O11   double    1.221  0.020  1.221
 852  N10  C16   single    1.439  0.020  1.439
 852  N10  H10   single    0.860  0.020  1.020
 852  N12  C13   single    1.349  0.020  1.349
 852  N12  H12   single    0.860  0.020  1.020
 852  C13  O14   double    1.221  0.020  1.221
 852  C13  C15   single    1.507  0.020  1.507
 852  C15  H151  single    0.970  0.020  1.090
 852  C15  H152  single    0.970  0.020  1.090
 852  C15  H153  single    0.970  0.020  1.090
 852  C16  C17   single    1.536  0.020  1.536
 852  C16  C25   single    1.535  0.020  1.535
 852  C16  H16   single    0.970  0.020  1.090
 852  C17  N18   single    1.347  0.020  1.347
 852  C17  O19   double    1.222  0.020  1.222
 852  N18  C20   single    1.459  0.020  1.459
 852  N18  C22   single    1.456  0.020  1.456
 852  C20  C21   single    1.525  0.020  1.525
 852  C20  H201  single    0.970  0.020  1.090
 852  C20  H202  single    0.970  0.020  1.090
 852  C21  C24   single    1.522  0.020  1.522
 852  C21  H211  single    0.970  0.020  1.090
 852  C21  H212  single    0.970  0.020  1.090
 852  C22  C23   single    1.507  0.020  1.507
 852  C22  H221  single    0.970  0.020  1.090
 852  C22  H222  single    0.970  0.020  1.090
 852  C23  C26   aromatic  1.394  0.020  1.394
 852  C23  C30   aromatic  1.389  0.020  1.389
 852  C24  C25   single    1.522  0.020  1.522
 852  C24  H241  single    0.970  0.020  1.090
 852  C24  H242  single    0.970  0.020  1.090
 852  C25  H251  single    0.970  0.020  1.090
 852  C25  H252  single    0.970  0.020  1.090
 852  C26  C27   aromatic  1.383  0.020  1.383
 852  C26  H26   single    0.930  0.020  1.080
 852  C27  C28   aromatic  1.398  0.020  1.398
 852  C27  H27   single    0.930  0.020  1.080
 852  C28  C29   aromatic  1.393  0.020  1.393
 852  C28  C31   single    1.477  0.020  1.477
 852  C29  C30   aromatic  1.389  0.020  1.389
 852  C29  H29   single    0.930  0.020  1.080
 852  C30  H30   single    0.930  0.020  1.080
 852  C31  C32   aromatic  1.396  0.020  1.396
 852  C31  C36   aromatic  1.396  0.020  1.396
 852  C32  C33   aromatic  1.387  0.020  1.387
 852  C32  H32   single    0.930  0.020  1.080
 852  C33  C34   aromatic  1.389  0.020  1.389
 852  C33  H33   single    0.930  0.020  1.080
 852  C34  C35   aromatic  1.389  0.020  1.389
 852  C34  H34   single    0.930  0.020  1.080
 852  C35  C36   aromatic  1.387  0.020  1.387
 852  C35  H35   single    0.930  0.020  1.080
 852  C36  H36   single    0.930  0.020  1.080
 852  C37  O38   single    1.326  0.020  1.326
 852  C37  O39   double    1.206  0.020  1.206
 852  O38  H38   single    0.850  0.020  0.980
 852  C40  C41   single    1.524  0.020  1.524
 852  C40  C76   single    1.519  0.020  1.519
 852  C40  H40   single    0.970  0.020  1.090
 852  C41  O42   single    1.322  0.020  1.322
 852  C41  O43   double    1.201  0.020  1.201
 852  O42  H42   single    0.850  0.020  0.980
 852  C76  O78   single    1.325  0.020  1.325
 852  C76  O79   double    1.200  0.020  1.200
 852  O78  H78   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
 852  C7    C1   C6    120.90  3.000
 852  C7    C1   C2    121.10  3.000
 852  C6    C1   C2    117.92  3.000
 852  H2    C2   C3    119.24  3.000
 852  H2    C2   C1    119.94  3.000
 852  C3    C2   C1    120.81  3.000
 852  H3    C3   C4    120.30  3.000
 852  H3    C3   C2    118.11  3.000
 852  C4    C3   C2    121.58  3.000
 852  C40   C4   C5    122.66  3.000
 852  C40   C4   C3    119.44  3.000
 852  C5    C4   C3    117.88  3.000
 852  C37   C5   C6    115.48  3.000
 852  C37   C5   C4    124.50  3.000
 852  C6    C5   C4    120.00  3.000
 852  H6    C6   C5    119.07  3.000
 852  H6    C6   C1    119.17  3.000
 852  C5    C6   C1    121.75  3.000
 852  H72   C7   H71   106.96  3.000
 852  H72   C7   C8    108.94  3.000
 852  H71   C7   C8    109.05  3.000
 852  H72   C7   C1    110.43  3.000
 852  H71   C7   C1    110.64  3.000
 852  C8    C7   C1    110.73  3.000
 852  H8    C8   N12   107.65  3.000
 852  H8    C8   C9    110.31  3.000
 852  N12   C8   C9    110.01  3.000
 852  H8    C8   C7    108.98  3.000
 852  N12   C8   C7    111.27  3.000
 852  C9    C8   C7    108.62  3.000
 852  O11   C9   N10   123.46  3.000
 852  O11   C9   C8    121.60  3.000
 852  N10   C9   C8    114.92  3.000
 852  H10   N10  C16   117.48  3.000
 852  H10   N10  C9    118.70  3.000
 852  C16   N10  C9    121.77  3.000
 852  H12   N12  C13   119.01  3.000
 852  H12   N12  C8    117.09  3.000
 852  C13   N12  C8    123.73  3.000
 852  C15   C13  O14   121.94  3.000
 852  C15   C13  N12   114.89  3.000
 852  O14   C13  N12   123.17  3.000
 852  H153  C15  H152  108.22  3.000
 852  H153  C15  H151  107.24  3.000
 852  H152  C15  H151  108.71  3.000
 852  H153  C15  C13   108.97  3.000
 852  H152  C15  C13   113.77  3.000
 852  H151  C15  C13   109.74  3.000
 852  H16   C16  C25   108.76  3.000
 852  H16   C16  C17   109.74  3.000
 852  C25   C16  C17   110.90  3.000
 852  H16   C16  N10   108.32  3.000
 852  C25   C16  N10   109.75  3.000
 852  C17   C16  N10   109.34  3.000
 852  O19   C17  N18   123.19  3.000
 852  O19   C17  C16   120.23  3.000
 852  N18   C17  C16   116.57  3.000
 852  C22   N18  C20   116.25  3.000
 852  C22   N18  C17   119.76  3.000
 852  C20   N18  C17   123.59  3.000
 852  H202  C20  H201  105.68  3.000
 852  H202  C20  C21   110.58  3.000
 852  H201  C20  C21   109.04  3.000
 852  H202  C20  N18   110.20  3.000
 852  H201  C20  N18   106.36  3.000
 852  C21   C20  N18   114.50  3.000
 852  H212  C21  H211  106.57  3.000
 852  H212  C21  C24   108.42  3.000
 852  H211  C21  C24   110.73  3.000
 852  H212  C21  C20   107.84  3.000
 852  H211  C21  C20   108.91  3.000
 852  C24   C21  C20   114.05  3.000
 852  H222  C22  H221  107.05  3.000
 852  H222  C22  C23   109.72  3.000
 852  H221  C22  C23   110.45  3.000
 852  H222  C22  N18   108.23  3.000
 852  H221  C22  N18   108.68  3.000
 852  C23   C22  N18   112.53  3.000
 852  C30   C23  C26   118.35  3.000
 852  C30   C23  C22   120.93  3.000
 852  C26   C23  C22   120.72  3.000
 852  H242  C24  H241  106.19  3.000
 852  H242  C24  C25   108.35  3.000
 852  H241  C24  C25   108.42  3.000
 852  H242  C24  C21   108.99  3.000
 852  H241  C24  C21   109.13  3.000
 852  C25   C24  C21   115.38  3.000
 852  H252  C25  H251  106.37  3.000
 852  H252  C25  C24   110.91  3.000
 852  H251  C25  C24   107.99  3.000
 852  H252  C25  C16   109.88  3.000
 852  H251  C25  C16   107.75  3.000
 852  C24   C25  C16   113.62  3.000
 852  H26   C26  C27   119.27  3.000
 852  H26   C26  C23   119.92  3.000
 852  C27   C26  C23   120.81  3.000
 852  H27   C27  C28   119.84  3.000
 852  H27   C27  C26   119.14  3.000
 852  C28   C27  C26   121.01  3.000
 852  C31   C28  C29   121.01  3.000
 852  C31   C28  C27   120.96  3.000
 852  C29   C28  C27   118.02  3.000
 852  H29   C29  C30   119.15  3.000
 852  H29   C29  C28   119.98  3.000
 852  C30   C29  C28   120.86  3.000
 852  H30   C30  C29   119.34  3.000
 852  H30   C30  C23   119.71  3.000
 852  C29   C30  C23   120.95  3.000
 852  C36   C31  C32   118.32  3.000
 852  C36   C31  C28   120.85  3.000
 852  C32   C31  C28   120.83  3.000
 852  H32   C32  C33   119.28  3.000
 852  H32   C32  C31   119.84  3.000
 852  C33   C32  C31   120.86  3.000
 852  H33   C33  C34   120.12  3.000
 852  H33   C33  C32   119.63  3.000
 852  C34   C33  C32   120.25  3.000
 852  H34   C34  C35   120.30  3.000
 852  H34   C34  C33   120.24  3.000
 852  C35   C34  C33   119.45  3.000
 852  H35   C35  C36   119.58  3.000
 852  H35   C35  C34   120.17  3.000
 852  C36   C35  C34   120.25  3.000
 852  H36   C36  C35   119.28  3.000
 852  H36   C36  C31   119.85  3.000
 852  C35   C36  C31   120.86  3.000
 852  O39   C37  O38   123.24  3.000
 852  O39   C37  C5    123.68  3.000
 852  O38   C37  C5    113.02  3.000
 852  H38   O38  C37   110.28  3.000
 852  H40   C40  C76   108.32  3.000
 852  H40   C40  C41   104.18  3.000
 852  C76   C40  C41   111.65  3.000
 852  H40   C40  C4    110.22  3.000
 852  C76   C40  C4    111.32  3.000
 852  C41   C40  C4    110.90  3.000
 852  O43   C41  O42   124.53  3.000
 852  O43   C41  C40   122.77  3.000
 852  O42   C41  C40   112.70  3.000
 852  H42   O42  C41   110.72  3.000
 852  O79   C76  O78   124.45  3.000
 852  O79   C76  C40   124.60  3.000
 852  O78   C76  C40   110.95  3.000
 852  H78   O78  C76   110.14  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
 852  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 852  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 852  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 852  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 852  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 852  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 852  CONST_07  C28   C27  C26  C23     0.00   0.0  0
 852  CONST_08  C28   C29  C30  C23     0.00   0.0  0
 852  CONST_09  C29   C30  C23  C26     0.00   0.0  0
 852  CONST_10  C29   C28  C27  C26     0.00   0.0  0
 852  CONST_11  C31   C28  C27  C26   180.00   0.0  0
 852  CONST_12  C30   C23  C26  C27     0.00   0.0  0
 852  CONST_13  C30   C29  C28  C27     0.00   0.0  0
 852  CONST_16  C33   C32  C31  C28   180.00   0.0  0
 852  CONST_17  C35   C36  C31  C28   180.00   0.0  0
 852  CONST_20  C31   C28  C29  C30   180.00   0.0  0
 852  CONST_21  C34   C33  C32  C31     0.00   0.0  0
 852  CONST_22  C34   C35  C36  C31     0.00   0.0  0
 852  CONST_23  C35   C36  C31  C32     0.00   0.0  0
 852  CONST_24  C35   C34  C33  C32     0.00   0.0  0
 852  CONST_25  C36   C31  C32  C33     0.00   0.0  0
 852  CONST_26  C36   C35  C34  C33     0.00   0.0  0
 852  CONST_27  C37   C5   C6   C1    180.00   0.0  0
 852  CONST_28  C40   C4   C3   C2    180.00   0.0  0
 852  CONST_29  C7    C1   C2   C3    180.00   0.0  0
 852  CONST_30  C37   C5   C4   C3    180.00   0.0  0
 852  CONST_31  C7    C1   C6   C5    180.00   0.0  0
 852  CONST_32  C40   C4   C5   C6    180.00   0.0  0
 852  CONST_33  C27   C26  C23  C22   180.00   0.0  0
 852  CONST_34  C29   C30  C23  C22   180.00   0.0  0
 852  CONST_35  H3    C3   C2   C1    180.00   0.0  0
 852  CONST_36  H6    C6   C1   C2    180.00   0.0  0
 852  CONST_37  H2    C2   C3   C4    180.00   0.0  0
 852  CONST_38  H27   C27  C26  C23   180.00   0.0  0
 852  CONST_39  H29   C29  C30  C23   180.00   0.0  0
 852  CONST_40  H30   C30  C23  C26   180.00   0.0  0
 852  CONST_41  H26   C26  C27  C28   180.00   0.0  0
 852  CONST_42  H32   C32  C31  C28     0.00   0.0  0
 852  CONST_43  H36   C36  C31  C28     0.00   0.0  0
 852  CONST_44  H33   C33  C32  C31   180.00   0.0  0
 852  CONST_45  H35   C35  C36  C31   180.00   0.0  0
 852  CONST_46  H34   C34  C33  C32   180.00   0.0  0
 852  CONST_47  C16   N10  C9   C8    180.00   0.0  0
 852  CONST_48  C16   N10  C9   O11     0.00   0.0  0
 852  CONST_49  H38   O38  C37  C5    180.00   0.0  0
 852  CONST_50  O14   C13  N12  C8      0.00   0.0  0
 852  CONST_51  C15   C13  N12  C8    180.00   0.0  0
 852  CONST_52  H10   N10  C9   C8      0.00   0.0  0
 852  CONST_53  H12   N12  C13  O14   180.00   0.0  0
 852  CONST_54  H42   O42  C41  C40   180.00   0.0  0
 852  CONST_55  H78   O78  C76  C40   180.00   0.0  0
 852  Var_01    C26   C23  C22  N18    62.85  30.0  2
 852  Var_02    C8    C7   C1   C2    -84.44  30.0  2
 852  Var_03    C41   C40  C4   C3    -35.42  30.0  2
 852  Var_04    O38   C37  C5   C4     33.08  30.0  2
 852  Var_05    O42   C41  C40  C4    108.05  30.0  3
 852  Var_06    O78   C76  C40  C4    159.59  30.0  3
 852  Var_07    H151  C15  C13  N12  -128.82  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
 852  chir_01  C8   C7   C9   N12  negativ
 852  chir_02  C16  N10  C17  C25  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
 852  plan-1  C1   0.020
 852  plan-1  C2   0.020
 852  plan-1  C3   0.020
 852  plan-1  C4   0.020
 852  plan-1  C5   0.020
 852  plan-1  C6   0.020
 852  plan-1  C7   0.020
 852  plan-1  C37  0.020
 852  plan-1  C40  0.020
 852  plan-1  H2   0.020
 852  plan-1  H3   0.020
 852  plan-1  H6   0.020
 852  plan-2  C5   0.020
 852  plan-2  C37  0.020
 852  plan-2  O38  0.020
 852  plan-2  O39  0.020
 852  plan-2  H38  0.020
 852  plan-3  C40  0.020
 852  plan-3  C41  0.020
 852  plan-3  O42  0.020
 852  plan-3  O43  0.020
 852  plan-3  H42  0.020
 852  plan-4  C40  0.020
 852  plan-4  C76  0.020
 852  plan-4  O78  0.020
 852  plan-4  O79  0.020
 852  plan-4  H78  0.020
 852  plan-5  C22  0.020
 852  plan-5  C23  0.020
 852  plan-5  C26  0.020
 852  plan-5  C27  0.020
 852  plan-5  C28  0.020
 852  plan-5  C29  0.020
 852  plan-5  C30  0.020
 852  plan-5  C31  0.020
 852  plan-5  H26  0.020
 852  plan-5  H27  0.020
 852  plan-5  H29  0.020
 852  plan-5  H30  0.020
 852  plan-6  C28  0.020
 852  plan-6  C31  0.020
 852  plan-6  C32  0.020
 852  plan-6  C33  0.020
 852  plan-6  C34  0.020
 852  plan-6  C35  0.020
 852  plan-6  C36  0.020
 852  plan-6  H32  0.020
 852  plan-6  H33  0.020
 852  plan-6  H34  0.020
 852  plan-6  H35  0.020
 852  plan-6  H36  0.020
 852  plan-7  C8   0.020
 852  plan-7  C9   0.020
 852  plan-7  N10  0.020
 852  plan-7  O11  0.020
 852  plan-7  C16  0.020
 852  plan-7  H10  0.020
 852  plan-8  C8   0.020
 852  plan-8  N12  0.020
 852  plan-8  C13  0.020
 852  plan-8  O14  0.020
 852  plan-8  C15  0.020
 852  plan-8  H12  0.020
 852  plan-9  C16  0.020
 852  plan-9  C17  0.020
 852  plan-9  N18  0.020
 852  plan-9  O19  0.020
 852  plan-9  C20  0.020
 852  plan-9  C22  0.020

