# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 03:52:48 2021
#   Inital geometry file: a 194 line input string
#   Ligand name: 5-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-(carboxymethyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccc(CC(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
 853  853  '5-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-(carboxymethyl)benzoic acid'  ligand  78  43  .  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_853
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
 853  C1    C  CR6   0   0.162  18.8153  25.5157  19.5366
 853  C2    C  CR16  0  -0.277  17.4661  25.2593  19.3168
 853  C3    C  CR16  0  -0.296  16.7512  25.9964  18.3887
 853  C4    C  CR6   0   0.159  17.3412  27.0203  17.6551
 853  C5    C  CR6   0  -0.080  18.7005  27.2840  17.8717
 853  C6    C  CR16  0  -0.340  19.4162  26.5251  18.7999
 853  C10   C  CH2   0  -0.565  19.5929  24.7383  20.5607
 853  C11   C  CH1   0  -0.186  19.2605  25.1759  21.9945
 853  C14   C  C     0   0.564  20.0525  24.2973  22.9609
 853  N15   N  NH1   0  -0.639  19.3912  23.2249  23.4211
 853  O16   O  O     0  -0.486  21.2104  24.5472  23.2491
 853  N17   N  NH1   0  -0.629  19.5900  26.5627  22.1772
 853  C18   C  C     0   0.529  19.3306  27.1991  23.3343
 853  O19   O  O     0  -0.499  18.7447  26.6458  24.2546
 853  C20   C  CH3   0  -0.779  19.8100  28.6237  23.4194
 853  C24   C  CH1   0  -0.168  20.0692  22.1664  24.1201
 853  C25   C  C     0   0.565  20.9244  21.3660  23.1283
 853  N26   N  NT    0  -0.442  21.8301  20.5236  23.6600
 853  O27   O  O     0  -0.492  20.7499  21.4903  21.9249
 853  C28   C  CH2   0  -0.337  21.9902  20.3127  25.0945
 853  C29   C  CH2   0  -0.429  20.8081  19.6334  25.7763
 853  C32   C  CH2   0  -0.422  22.6279  19.6701  22.7911
 853  C33   C  CR6   0   0.121  22.1689  18.2355  22.8242
 853  C36   C  CH2   0  -0.443  19.6286  20.5556  26.0493
 853  C39   C  CH2   0  -0.468  19.0531  21.2593  24.8276
 853  C46   C  CR16  0  -0.276  20.9403  17.8733  22.2752
 853  C47   C  CR16  0  -0.297  20.5020  16.5616  22.3224
 853  C48   C  CR6   0   0.078  21.2780  15.5651  22.9216
 853  C49   C  CR16  0  -0.297  22.5061  15.9315  23.4690
 853  C50   C  CR16  0  -0.293  22.9433  17.2478  23.4195
 853  C55   C  CR6   0   0.089  20.8151  14.1636  22.9645
 853  C56   C  CR16  0  -0.312  19.4666  13.8584  23.1602
 853  C57   C  CR16  0  -0.240  19.0334  12.5410  23.1972
 853  C58   C  CR16  0  -0.267  19.9405  11.5013  23.0396
 853  C59   C  CR16  0  -0.240  21.2846  11.7916  22.8448
 853  C60   C  CR16  0  -0.311  21.7169  13.1091  22.8076
 853  C68   C  C     0   0.522  19.3874  28.3834  17.1472
 853  O69   O  OH1   0  -0.590  20.7089  28.2997  17.2136
 853  O70   O  O     0  -0.436  18.8213  29.2753  16.5594
 853  C71   C  CH2   0  -0.692  16.4988  27.7529  16.6511
 853  C72   C  C     0   0.564  16.1281  29.1414  17.1044
 853  O75   O  OH1   0  -0.594  15.7155  29.8946  16.0923
 853  O76   O  O     0  -0.441  16.1367  29.5139  18.2499
 853  H2    H  HCR6  0   0.261  16.9662  24.4719  19.8690
 853  H3    H  HCR6  0   0.265  15.7053  25.7691  18.2254
 853  H6    H  HCR6  0   0.268  20.4686  26.7236  18.9572
 853  H101  H  HCH2  0   0.288  19.3735  23.6729  20.4727
 853  H102  H  HCH2  0   0.277  20.6659  24.8537  20.3889
 853  H11   H  HCH1  0   0.282  18.1879  25.0356  22.1641
 853  H15   H  HNH1  0   0.402  18.4674  23.0346  23.0647
 853  H17   H  HNH1  0   0.403  20.1616  27.0217  21.4872
 853  H201  H  HCH3  0   0.267  19.0114  29.2552  23.8058
 853  H202  H  HCH3  0   0.271  20.6417  28.6810  24.1228
 853  H203  H  HCH3  0   0.251  20.1423  29.0266  22.4647
 853  H24   H  HCH1  0   0.275  20.7133  22.6256  24.8758
 853  H281  H  HCH2  0   0.273  22.8749  19.6896  25.2160
 853  H282  H  HCH2  0   0.258  22.2259  21.2595  25.5892
 853  H291  H  HCH2  0   0.236  20.4947  18.7732  25.1785
 853  H292  H  HCH2  0   0.242  21.1607  19.2335  26.7300
 853  H321  H  HCH2  0   0.280  22.5758  20.0607  21.7771
 853  H322  H  HCH2  0   0.272  23.6711  19.7374  23.1071
 853  H361  H  HCH2  0   0.245  18.8329  19.9832  26.5302
 853  H362  H  HCH2  0   0.227  19.9331  21.3201  26.7717
 853  H391  H  HCH2  0   0.261  18.2215  21.8857  25.1585
 853  H392  H  HCH2  0   0.243  18.6329  20.5367  24.1210
 853  H46   H  HCR6  0   0.253  20.3250  18.6218  21.7902
 853  H47   H  HCR6  0   0.254  19.5552  16.3055  21.8632
 853  H49   H  HCR6  0   0.253  23.1238  15.1885  23.9583
 853  H50   H  HCR6  0   0.254  23.9009  17.5062  23.8563
 853  H56   H  HCR6  0   0.254  18.7482  14.6556  23.3058
 853  H57   H  HCR6  0   0.258  17.9843  12.3275  23.3565
 853  H58   H  HCR6  0   0.257  19.6034  10.4733  23.0696
 853  H59   H  HCR6  0   0.258  21.9999  10.9900  22.7139
 853  H60   H  HCR6  0   0.254  22.7656  13.3175  22.6352
 853  H69   H  HOH1  0   0.489  21.1095  29.0591  16.7645
 853  H711  H  HCH2  0   0.295  16.9689  27.7928  15.6686
 853  H712  H  HCH2  0   0.310  15.5595  27.2081  16.5101
 853  H75   H  HOH1  0   0.479  15.4269  30.7593  16.4204

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
 853  C1   C2    aromatic  1.391  0.020  1.391
 853  C1   C6    aromatic  1.387  0.020  1.387
 853  C1   C10   single    1.503  0.020  1.503
 853  C2   C3    aromatic  1.384  0.020  1.384
 853  C2   H2    single    0.930  0.020  1.080
 853  C3   C4    aromatic  1.391  0.020  1.391
 853  C3   H3    single    0.930  0.020  1.080
 853  C4   C5    aromatic  1.402  0.020  1.402
 853  C4   C71   single    1.502  0.020  1.502
 853  C5   C6    aromatic  1.396  0.020  1.396
 853  C5   C68   single    1.485  0.020  1.485
 853  C6   H6    single    0.930  0.020  1.080
 853  C10  C11   single    1.535  0.020  1.535
 853  C10  H101  single    0.970  0.020  1.090
 853  C10  H102  single    0.970  0.020  1.090
 853  C11  C14   single    1.527  0.020  1.527
 853  C11  N17   single    1.437  0.020  1.437
 853  C11  H11   single    0.970  0.020  1.090
 853  C14  N15   single    1.341  0.020  1.341
 853  C14  O16   double    1.219  0.020  1.219
 853  N15  C24   single    1.438  0.020  1.438
 853  N15  H15   single    0.860  0.020  1.020
 853  N17  C18   single    1.346  0.020  1.346
 853  N17  H17   single    0.860  0.020  1.020
 853  C18  O19   double    1.223  0.020  1.223
 853  C18  C20   single    1.505  0.020  1.505
 853  C20  H201  single    0.970  0.020  1.090
 853  C20  H202  single    0.970  0.020  1.090
 853  C20  H203  single    0.970  0.020  1.090
 853  C24  C25   single    1.535  0.020  1.535
 853  C24  C39   single    1.535  0.020  1.535
 853  C24  H24   single    0.970  0.020  1.090
 853  C25  N26   single    1.346  0.020  1.346
 853  C25  O27   double    1.222  0.020  1.222
 853  N26  C28   single    1.459  0.020  1.459
 853  N26  C32   single    1.456  0.020  1.456
 853  C28  C29   single    1.524  0.020  1.524
 853  C28  H281  single    0.970  0.020  1.090
 853  C28  H282  single    0.970  0.020  1.090
 853  C29  C36   single    1.522  0.020  1.522
 853  C29  H291  single    0.970  0.020  1.090
 853  C29  H292  single    0.970  0.020  1.090
 853  C32  C33   single    1.507  0.020  1.507
 853  C32  H321  single    0.970  0.020  1.090
 853  C32  H322  single    0.970  0.020  1.090
 853  C33  C46   aromatic  1.394  0.020  1.394
 853  C33  C50   aromatic  1.389  0.020  1.389
 853  C36  C39   single    1.523  0.020  1.523
 853  C36  H361  single    0.970  0.020  1.090
 853  C36  H362  single    0.970  0.020  1.090
 853  C39  H391  single    0.970  0.020  1.090
 853  C39  H392  single    0.970  0.020  1.090
 853  C46  C47   aromatic  1.384  0.020  1.384
 853  C46  H46   single    0.930  0.020  1.080
 853  C47  C48   aromatic  1.398  0.020  1.398
 853  C47  H47   single    0.930  0.020  1.080
 853  C48  C49   aromatic  1.394  0.020  1.394
 853  C48  C55   single    1.477  0.020  1.477
 853  C49  C50   aromatic  1.388  0.020  1.388
 853  C49  H49   single    0.930  0.020  1.080
 853  C50  H50   single    0.930  0.020  1.080
 853  C55  C56   aromatic  1.396  0.020  1.396
 853  C55  C60   aromatic  1.396  0.020  1.396
 853  C56  C57   aromatic  1.387  0.020  1.387
 853  C56  H56   single    0.930  0.020  1.080
 853  C57  C58   aromatic  1.389  0.020  1.389
 853  C57  H57   single    0.930  0.020  1.080
 853  C58  C59   aromatic  1.389  0.020  1.389
 853  C58  H58   single    0.930  0.020  1.080
 853  C59  C60   aromatic  1.387  0.020  1.387
 853  C59  H59   single    0.930  0.020  1.080
 853  C60  H60   single    0.930  0.020  1.080
 853  C68  O69   single    1.326  0.020  1.326
 853  C68  O70   double    1.209  0.020  1.209
 853  O69  H69   single    0.850  0.020  0.980
 853  C71  C72   single    1.507  0.020  1.507
 853  C71  H711  single    0.970  0.020  1.090
 853  C71  H712  single    0.970  0.020  1.090
 853  C72  O75   single    1.327  0.020  1.327
 853  C72  O76   double    1.205  0.020  1.205
 853  O75  H75   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
 853  C10   C1   C6    120.96  3.000
 853  C10   C1   C2    120.95  3.000
 853  C6    C1   C2    118.08  3.000
 853  H2    C2   C3    119.36  3.000
 853  H2    C2   C1    120.06  3.000
 853  C3    C2   C1    120.58  3.000
 853  H3    C3   C4    119.00  3.000
 853  H3    C3   C2    119.22  3.000
 853  C4    C3   C2    121.78  3.000
 853  C71   C4   C5    123.76  3.000
 853  C71   C4   C3    118.29  3.000
 853  C5    C4   C3    117.93  3.000
 853  C68   C5   C6    119.31  3.000
 853  C68   C5   C4    120.83  3.000
 853  C6    C5   C4    119.84  3.000
 853  H6    C6   C5    119.69  3.000
 853  H6    C6   C1    118.53  3.000
 853  C5    C6   C1    121.78  3.000
 853  H102  C10  H101  106.73  3.000
 853  H102  C10  C11   109.23  3.000
 853  H101  C10  C11   108.06  3.000
 853  H102  C10  C1    110.26  3.000
 853  H101  C10  C1    110.25  3.000
 853  C11   C10  C1    112.15  3.000
 853  H11   C11  N17   109.18  3.000
 853  H11   C11  C14   109.65  3.000
 853  N17   C11  C14   110.84  3.000
 853  H11   C11  C10   108.67  3.000
 853  N17   C11  C10   110.13  3.000
 853  C14   C11  C10   108.34  3.000
 853  O16   C14  N15   123.44  3.000
 853  O16   C14  C11   121.61  3.000
 853  N15   C14  C11   114.92  3.000
 853  H15   N15  C24   117.69  3.000
 853  H15   N15  C14   118.78  3.000
 853  C24   N15  C14   121.52  3.000
 853  H17   N17  C18   118.89  3.000
 853  H17   N17  C11   118.88  3.000
 853  C18   N17  C11   121.43  3.000
 853  C20   C18  O19   122.55  3.000
 853  C20   C18  N17   115.77  3.000
 853  O19   C18  N17   121.69  3.000
 853  H203  C20  H202  108.27  3.000
 853  H203  C20  H201  108.69  3.000
 853  H202  C20  H201  107.46  3.000
 853  H203  C20  C18   113.45  3.000
 853  H202  C20  C18   109.21  3.000
 853  H201  C20  C18   109.59  3.000
 853  H24   C24  C39   108.63  3.000
 853  H24   C24  C25   109.71  3.000
 853  C39   C24  C25   111.01  3.000
 853  H24   C24  N15   107.71  3.000
 853  C39   C24  N15   110.30  3.000
 853  C25   C24  N15   109.42  3.000
 853  O27   C25  N26   123.26  3.000
 853  O27   C25  C24   120.24  3.000
 853  N26   C25  C24   116.49  3.000
 853  C32   N26  C28   116.23  3.000
 853  C32   N26  C25   119.98  3.000
 853  C28   N26  C25   123.55  3.000
 853  H282  C28  H281  105.65  3.000
 853  H282  C28  C29   110.52  3.000
 853  H281  C28  C29   108.97  3.000
 853  H282  C28  N26   110.08  3.000
 853  H281  C28  N26   106.36  3.000
 853  C29   C28  N26   114.78  3.000
 853  H292  C29  H291  106.37  3.000
 853  H292  C29  C36   108.38  3.000
 853  H291  C29  C36   110.65  3.000
 853  H292  C29  C28   107.65  3.000
 853  H291  C29  C28   109.17  3.000
 853  C36   C29  C28   114.28  3.000
 853  H322  C32  H321  107.06  3.000
 853  H322  C32  C33   110.08  3.000
 853  H321  C32  C33   110.35  3.000
 853  H322  C32  N26   108.34  3.000
 853  H321  C32  N26   108.64  3.000
 853  C33   C32  N26   112.22  3.000
 853  C50   C33  C46   118.39  3.000
 853  C50   C33  C32   121.11  3.000
 853  C46   C33  C32   120.49  3.000
 853  H362  C36  H361  106.15  3.000
 853  H362  C36  C39   108.16  3.000
 853  H361  C36  C39   108.68  3.000
 853  H362  C36  C29   109.02  3.000
 853  H361  C36  C29   109.03  3.000
 853  C39   C36  C29   115.40  3.000
 853  H392  C39  H391  106.37  3.000
 853  H392  C39  C36   110.97  3.000
 853  H391  C39  C36   108.04  3.000
 853  H392  C39  C24   110.28  3.000
 853  H391  C39  C24   107.74  3.000
 853  C36   C39  C24   113.13  3.000
 853  H46   C46  C47   119.36  3.000
 853  H46   C46  C33   119.83  3.000
 853  C47   C46  C33   120.81  3.000
 853  H47   C47  C48   119.90  3.000
 853  H47   C47  C46   119.11  3.000
 853  C48   C47  C46   120.97  3.000
 853  C55   C48  C49   120.96  3.000
 853  C55   C48  C47   121.00  3.000
 853  C49   C48  C47   118.04  3.000
 853  H49   C49  C50   119.15  3.000
 853  H49   C49  C48   119.98  3.000
 853  C50   C49  C48   120.86  3.000
 853  H50   C50  C49   119.34  3.000
 853  H50   C50  C33   119.72  3.000
 853  C49   C50  C33   120.94  3.000
 853  C60   C55  C56   118.32  3.000
 853  C60   C55  C48   120.73  3.000
 853  C56   C55  C48   120.95  3.000
 853  H56   C56  C57   119.23  3.000
 853  H56   C56  C55   119.90  3.000
 853  C57   C56  C55   120.85  3.000
 853  H57   C57  C58   120.14  3.000
 853  H57   C57  C56   119.60  3.000
 853  C58   C57  C56   120.26  3.000
 853  H58   C58  C59   120.26  3.000
 853  H58   C58  C57   120.30  3.000
 853  C59   C58  C57   119.44  3.000
 853  H59   C59  C60   119.62  3.000
 853  H59   C59  C58   120.12  3.000
 853  C60   C59  C58   120.26  3.000
 853  H60   C60  C59   119.26  3.000
 853  H60   C60  C55   119.86  3.000
 853  C59   C60  C55   120.86  3.000
 853  O70   C68  O69   122.53  3.000
 853  O70   C68  C5    124.53  3.000
 853  O69   C68  C5    112.94  3.000
 853  H69   O69  C68   109.84  3.000
 853  H712  C71  H711  105.79  3.000
 853  H712  C71  C72   106.63  3.000
 853  H711  C71  C72   110.10  3.000
 853  H712  C71  C4    108.94  3.000
 853  H711  C71  C4    112.25  3.000
 853  C72   C71  C4    112.73  3.000
 853  O76   C72  O75   123.49  3.000
 853  O76   C72  C71   124.70  3.000
 853  O75   C72  C71   111.71  3.000
 853  H75   O75  C72   109.93  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
 853  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 853  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 853  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 853  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 853  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 853  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 853  CONST_07  C48   C47  C46  C33     0.00   0.0  0
 853  CONST_08  C48   C49  C50  C33     0.00   0.0  0
 853  CONST_09  C49   C50  C33  C46     0.00   0.0  0
 853  CONST_10  C49   C48  C47  C46     0.00   0.0  0
 853  CONST_11  C55   C48  C47  C46   180.00   0.0  0
 853  CONST_12  C50   C33  C46  C47     0.00   0.0  0
 853  CONST_13  C50   C49  C48  C47     0.00   0.0  0
 853  CONST_16  C57   C56  C55  C48   180.00   0.0  0
 853  CONST_17  C59   C60  C55  C48   180.00   0.0  0
 853  CONST_20  C55   C48  C49  C50   180.00   0.0  0
 853  CONST_21  C58   C57  C56  C55     0.00   0.0  0
 853  CONST_22  C58   C59  C60  C55     0.00   0.0  0
 853  CONST_23  C59   C60  C55  C56     0.00   0.0  0
 853  CONST_24  C59   C58  C57  C56     0.00   0.0  0
 853  CONST_25  C60   C55  C56  C57     0.00   0.0  0
 853  CONST_26  C60   C59  C58  C57     0.00   0.0  0
 853  CONST_27  C68   C5   C6   C1    180.00   0.0  0
 853  CONST_28  C71   C4   C3   C2    180.00   0.0  0
 853  CONST_29  C10   C1   C2   C3    180.00   0.0  0
 853  CONST_30  C68   C5   C4   C3    180.00   0.0  0
 853  CONST_31  C10   C1   C6   C5    180.00   0.0  0
 853  CONST_32  C71   C4   C5   C6    180.00   0.0  0
 853  CONST_33  C47   C46  C33  C32   180.00   0.0  0
 853  CONST_34  C49   C50  C33  C32   180.00   0.0  0
 853  CONST_35  H3    C3   C2   C1    180.00   0.0  0
 853  CONST_36  H6    C6   C1   C2    180.00   0.0  0
 853  CONST_37  H2    C2   C3   C4    180.00   0.0  0
 853  CONST_38  H47   C47  C46  C33   180.00   0.0  0
 853  CONST_39  H49   C49  C50  C33   180.00   0.0  0
 853  CONST_40  H50   C50  C33  C46   180.00   0.0  0
 853  CONST_41  H46   C46  C47  C48   180.00   0.0  0
 853  CONST_42  H56   C56  C55  C48     0.00   0.0  0
 853  CONST_43  H60   C60  C55  C48     0.00   0.0  0
 853  CONST_44  H57   C57  C56  C55   180.00   0.0  0
 853  CONST_45  H59   C59  C60  C55   180.00   0.0  0
 853  CONST_46  H58   C58  C57  C56   180.00   0.0  0
 853  CONST_47  C24   N15  C14  C11   180.00   0.0  0
 853  CONST_48  C24   N15  C14  O16     0.00   0.0  0
 853  CONST_49  H69   O69  C68  C5    180.00   0.0  0
 853  CONST_50  O19   C18  N17  C11     0.00   0.0  0
 853  CONST_51  C20   C18  N17  C11   180.00   0.0  0
 853  CONST_52  H15   N15  C14  C11     0.00   0.0  0
 853  CONST_53  H17   N17  C18  O19   180.00   0.0  0
 853  CONST_54  H75   O75  C72  C71   180.00   0.0  0
 853  Var_01    C46   C33  C32  N26    68.88  30.0  2
 853  Var_02    C11   C10  C1   C2    -75.13  30.0  2
 853  Var_03    C72   C71  C4   C3    106.61  30.0  2
 853  Var_04    O69   C68  C5   C4   -164.73  30.0  2
 853  Var_05    O75   C72  C71  C4    162.72  30.0  3
 853  Var_06    H201  C20  C18  N17   132.65  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
 853  chir_01  C11  C10  C14  N17  negativ
 853  chir_02  C24  N15  C25  C39  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
 853  plan-1  C1   0.020
 853  plan-1  C2   0.020
 853  plan-1  C3   0.020
 853  plan-1  C4   0.020
 853  plan-1  C5   0.020
 853  plan-1  C6   0.020
 853  plan-1  C10  0.020
 853  plan-1  C68  0.020
 853  plan-1  C71  0.020
 853  plan-1  H2   0.020
 853  plan-1  H3   0.020
 853  plan-1  H6   0.020
 853  plan-2  C5   0.020
 853  plan-2  C68  0.020
 853  plan-2  O69  0.020
 853  plan-2  O70  0.020
 853  plan-2  H69  0.020
 853  plan-3  C71  0.020
 853  plan-3  C72  0.020
 853  plan-3  O75  0.020
 853  plan-3  O76  0.020
 853  plan-3  H75  0.020
 853  plan-4  C32  0.020
 853  plan-4  C33  0.020
 853  plan-4  C46  0.020
 853  plan-4  C47  0.020
 853  plan-4  C48  0.020
 853  plan-4  C49  0.020
 853  plan-4  C50  0.020
 853  plan-4  C55  0.020
 853  plan-4  H46  0.020
 853  plan-4  H47  0.020
 853  plan-4  H49  0.020
 853  plan-4  H50  0.020
 853  plan-5  C48  0.020
 853  plan-5  C55  0.020
 853  plan-5  C56  0.020
 853  plan-5  C57  0.020
 853  plan-5  C58  0.020
 853  plan-5  C59  0.020
 853  plan-5  C60  0.020
 853  plan-5  H56  0.020
 853  plan-5  H57  0.020
 853  plan-5  H58  0.020
 853  plan-5  H59  0.020
 853  plan-5  H60  0.020
 853  plan-6  C11  0.020
 853  plan-6  C14  0.020
 853  plan-6  N15  0.020
 853  plan-6  O16  0.020
 853  plan-6  C24  0.020
 853  plan-6  H15  0.020
 853  plan-7  C11  0.020
 853  plan-7  N17  0.020
 853  plan-7  C18  0.020
 853  plan-7  O19  0.020
 853  plan-7  C20  0.020
 853  plan-7  H17  0.020
 853  plan-8  C24  0.020
 853  plan-8  C25  0.020
 853  plan-8  N26  0.020
 853  plan-8  O27  0.020
 853  plan-8  C28  0.020
 853  plan-8  C32  0.020

