# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:05:13 2022
#   Inital geometry file: a 199 line input string
#   Ligand name: ethyl (4R)-4-{[(2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3
#
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
 AG7  AG7  'ethyl (4R)-4-{[(2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate'  ligand  84  43  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AG7
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
 AG7  C01   C  C     0   0.419  -1.6690   2.6478   0.1668
 AG7  C02   C  CH2   0  -0.577  -0.9221   1.6692  -0.6982
 AG7  O03   O  O     0  -0.387  -1.2279   3.0771   1.2064
 AG7  C04   C  CH1   0  -0.409   0.0333   0.7589   0.0672
 AG7  C05   C  CH2   0  -0.476  -0.7503  -0.2756   0.8878
 AG7  C06   C  CR6   0   0.095   0.1241  -1.2815   1.5868
 AG7  C07   C  CR16  0  -0.281   1.1942  -0.8804   2.3856
 AG7  C08   C  CR16  0  -0.394   2.0131  -1.8065   3.0146
 AG7  C09   C  CR6   0   0.505   1.7404  -3.1506   2.8478
 AG7  C10   C  CR16  0  -0.394   0.6855  -3.5911   2.0758
 AG7  C11   C  CR16  0  -0.290  -0.1129  -2.6460   1.4454
 AG7  N12   N  NH1   0  -0.629   2.2559   0.2808  -0.7442
 AG7  C13   C  CH1   0  -0.098   3.3241  -0.2509  -1.5686
 AG7  C14   C  CH2   0  -0.434   4.3569   0.8428  -1.8410
 AG7  C15   C  CR15  0  -0.393   4.0026   1.9086  -2.8869
 AG7  C16   C  CR5   0   0.555   2.6802   2.6162  -2.6190
 AG7  N17   N  NR15  0  -0.619   2.9634   3.7399  -1.9393
 AG7  O18   O  O     0  -0.488   1.5704   2.2481  -2.9701
 AG7  C19   C  CH2   0  -0.403   3.9987  -1.4456  -0.8894
 AG7  C20   C  CH2   0  -0.596   3.0586  -2.6143  -0.6545
 AG7  C21   C  C     0   0.613   3.7267  -3.7799   0.0213
 AG7  O22   O  O2    0  -0.459   2.9717  -4.8697  -0.0272
 AG7  O23   O  O     0  -0.457   4.8074  -3.7452   0.5574
 AG7  C47   C  C     0   0.619   0.9466   0.0469  -0.9185
 AG7  O48   O  O     0  -0.499   0.4940  -0.6869  -1.7851
 AG7  C50   C  CH2   0  -0.185   3.4535  -6.0563   0.6203
 AG7  C53   C  CH3   0  -0.692   2.3750  -7.1075   0.5198
 AG7  C57   C  CH1   0  -0.180  -3.0638   3.0399  -0.3295
 AG7  N58   N  NH1   0  -0.658  -3.9282   2.0088   0.2127
 AG7  C59   C  C     0   0.546  -4.5256   1.0537  -0.5197
 AG7  O60   O  O     0  -0.458  -4.4090   0.9188  -1.7249
 AG7  C78   C  CH1   0  -0.245  -3.5022   4.4480   0.0710
 AG7  C81   C  CH3   0  -0.667  -2.5976   5.4773  -0.6013
 AG7  F1    F  F     0  -0.319   2.5307  -4.0548   3.4536
 AG7  C82   C  CH3   0  -0.653  -4.9577   4.6903  -0.3153
 AG7  C83   C  CH2   0  -0.260   4.3775   4.0070  -1.7767
 AG7  C84   C  CH2   0  -0.475   4.9999   3.0694  -2.8163
 AG7  C1    C  CR5   0   0.143  -5.3814   0.1135   0.2544
 AG7  C2    C  CR15  0  -0.493  -6.1226  -0.9718  -0.2624
 AG7  C3    C  CR5   0   0.431  -6.7152  -1.4999   0.8363
 AG7  O4    O  O     0  -0.322  -6.3521  -0.7829   1.9107
 AG7  N5    N  N     0  -0.167  -5.5238   0.2172   1.5445
 AG7  C4    C  CH3   0  -0.747  -7.6238  -2.6473   1.0468
 AG7  H2    H  HCH2  0   0.272  -1.6205   1.0831  -1.2990
 AG7  H3    H  HCH2  0   0.314  -0.3703   2.2854  -1.4203
 AG7  H27   H  HCH1  0   0.263   0.6284   1.3732   0.7473
 AG7  H28   H  HCH2  0   0.265  -1.3634   0.2520   1.6247
 AG7  H29   H  HCH2  0   0.247  -1.4448  -0.8011   0.2290
 AG7  H30   H  HCR6  0   0.260   1.4025   0.1730   2.5291
 AG7  H31   H  HCR6  0   0.279   2.8464  -1.4867   3.6265
 AG7  H33   H  HCR6  0   0.276   0.4888  -4.6487   1.9602
 AG7  H34   H  HCR6  0   0.260  -0.9372  -2.9840   0.8295
 AG7  H49   H  HNH1  0   0.389   2.5296   0.8697   0.0267
 AG7  H91   H  HCH1  0   0.251   2.8768  -0.5769  -2.5104
 AG7  H35   H  HCH2  0   0.237   4.6194   1.3213  -0.8900
 AG7  H36   H  HCH2  0   0.259   5.2773   0.3686  -2.1886
 AG7  H94   H  HCR5  0   0.273   3.9694   1.4416  -3.8732
 AG7  H39   H  HNR5  0   0.395   2.2459   4.3651  -1.6064
 AG7  H191  H  HCH2  0   0.238   4.8336  -1.7685  -1.5164
 AG7  H192  H  HCH2  0   0.229   4.4327  -1.1141   0.0582
 AG7  H41   H  HCH2  0   0.291   2.2167  -2.3145  -0.0228
 AG7  H42   H  HCH2  0   0.269   2.6127  -2.9515  -1.5933
 AG7  H51   H  HCH2  0   0.236   4.3716  -6.3918   0.1337
 AG7  H52   H  HCH2  0   0.232   3.6877  -5.8406   1.6636
 AG7  H53   H  HCH3  0   0.234   1.4586  -6.7917   1.0194
 AG7  H54   H  HCH3  0   0.237   2.1396  -7.3483  -0.5168
 AG7  H56   H  HCH3  0   0.240   2.7186  -8.0205   1.0050
 AG7  H77   H  HCH1  0   0.281  -3.0938   2.9498  -1.4183
 AG7  H61   H  HNH1  0   0.415  -4.1062   2.0268   1.2076
 AG7  H79   H  HCH1  0   0.235  -3.4066   4.5489   1.1570
 AG7  H82   H  HCH3  0   0.223  -2.6770   5.4084  -1.6888
 AG7  H84   H  HCH3  0   0.241  -2.8871   6.4876  -0.3121
 AG7  H85   H  HCH3  0   0.236  -1.5476   5.3535  -0.3355
 AG7  H86   H  HCH3  0   0.233  -5.6420   4.0230   0.2081
 AG7  H87   H  HCH3  0   0.237  -5.2486   5.7127  -0.0720
 AG7  H88   H  HCH3  0   0.220  -5.1061   4.5507  -1.3886
 AG7  H89   H  HCH2  0   0.256   4.6022   5.0548  -1.9724
 AG7  H90   H  HCH2  0   0.235   4.7148   3.7773  -0.7618
 AG7  H92   H  HCH2  0   0.254   6.0070   2.7543  -2.5442
 AG7  H93   H  HCH2  0   0.258   5.0566   3.5771  -3.7806
 AG7  H8    H  HCR5  0   0.289  -6.2022  -1.3038  -1.2828
 AG7  H5    H  HCH3  0   0.274  -7.1591  -3.4082   1.6749
 AG7  H6    H  HCH3  0   0.273  -8.5498  -2.3349   1.5301
 AG7  H7    H  HCH3  0   0.271  -7.8701  -3.0990   0.0894

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
 AG7  C01  C02   single    1.505  0.020  1.505
 AG7  C01  O03   double    1.208  0.020  1.208
 AG7  C01  C57   single    1.531  0.020  1.531
 AG7  C02  C04   single    1.525  0.020  1.525
 AG7  C02  H2    single    0.970  0.020  1.090
 AG7  C02  H3    single    0.970  0.020  1.090
 AG7  C04  C05   single    1.535  0.020  1.535
 AG7  C04  C47   single    1.521  0.020  1.521
 AG7  C04  H27   single    0.970  0.020  1.090
 AG7  C05  C06   single    1.505  0.020  1.505
 AG7  C05  H28   single    0.970  0.020  1.090
 AG7  C05  H29   single    0.970  0.020  1.090
 AG7  C06  C07   aromatic  1.394  0.020  1.394
 AG7  C06  C11   aromatic  1.392  0.020  1.392
 AG7  C07  C08   aromatic  1.387  0.020  1.387
 AG7  C07  H30   single    0.930  0.020  1.080
 AG7  C08  C09   aromatic  1.382  0.020  1.382
 AG7  C08  H31   single    0.930  0.020  1.080
 AG7  C09  C10   aromatic  1.379  0.020  1.379
 AG7  C09  F1    single    1.345  0.020  1.345
 AG7  C10  C11   aromatic  1.389  0.020  1.389
 AG7  C10  H33   single    0.930  0.020  1.080
 AG7  C11  H34   single    0.930  0.020  1.080
 AG7  N12  C13   single    1.450  0.020  1.450
 AG7  N12  C47   single    1.341  0.020  1.341
 AG7  N12  H49   single    0.860  0.020  1.020
 AG7  C13  C14   single    1.529  0.020  1.529
 AG7  C13  C19   single    1.531  0.020  1.531
 AG7  C13  H91   single    0.970  0.020  1.090
 AG7  C14  C15   single    1.535  0.020  1.535
 AG7  C14  H35   single    0.970  0.020  1.090
 AG7  C14  H36   single    0.970  0.020  1.090
 AG7  C15  C16   single    1.524  0.020  1.524
 AG7  C15  C84   single    1.532  0.020  1.532
 AG7  C15  H94   single    0.970  0.020  1.090
 AG7  C16  N17   single    1.344  0.020  1.344
 AG7  C16  O18   double    1.221  0.020  1.221
 AG7  N17  C83   single    1.448  0.020  1.448
 AG7  N17  H39   single    0.860  0.020  1.020
 AG7  C19  C20   single    1.518  0.020  1.518
 AG7  C19  H191  single    0.970  0.020  1.090
 AG7  C19  H192  single    0.970  0.020  1.090
 AG7  C20  C21   single    1.504  0.020  1.504
 AG7  C20  H41   single    0.970  0.020  1.090
 AG7  C20  H42   single    0.970  0.020  1.090
 AG7  C21  O22   single    1.327  0.020  1.327
 AG7  C21  O23   double    1.207  0.020  1.207
 AG7  O22  C50   single    1.435  0.020  1.435
 AG7  C47  O48   double    1.222  0.020  1.222
 AG7  C50  C53   single    1.509  0.020  1.509
 AG7  C50  H51   single    0.970  0.020  1.090
 AG7  C50  H52   single    0.970  0.020  1.090
 AG7  C53  H53   single    0.970  0.020  1.090
 AG7  C53  H54   single    0.970  0.020  1.090
 AG7  C53  H56   single    0.970  0.020  1.090
 AG7  C57  N58   single    1.451  0.020  1.451
 AG7  C57  C78   single    1.528  0.020  1.528
 AG7  C57  H77   single    0.970  0.020  1.090
 AG7  N58  C59   single    1.344  0.020  1.344
 AG7  N58  H61   single    0.860  0.020  1.020
 AG7  C59  O60   double    1.218  0.020  1.218
 AG7  C59  C1    single    1.488  0.020  1.488
 AG7  C78  C81   single    1.526  0.020  1.526
 AG7  C78  C82   single    1.525  0.020  1.525
 AG7  C78  H79   single    0.970  0.020  1.090
 AG7  C81  H82   single    0.970  0.020  1.090
 AG7  C81  H84   single    0.970  0.020  1.090
 AG7  C81  H85   single    0.970  0.020  1.090
 AG7  C82  H86   single    0.970  0.020  1.090
 AG7  C82  H87   single    0.970  0.020  1.090
 AG7  C82  H88   single    0.970  0.020  1.090
 AG7  C83  C84   single    1.532  0.020  1.532
 AG7  C83  H89   single    0.970  0.020  1.090
 AG7  C83  H90   single    0.970  0.020  1.090
 AG7  C84  H92   single    0.970  0.020  1.090
 AG7  C84  H93   single    0.970  0.020  1.090
 AG7  C1   C2    aromatic  1.412  0.020  1.412
 AG7  C1   N5    aromatic  1.302  0.020  1.302
 AG7  C2   C3    aromatic  1.355  0.020  1.355
 AG7  C2   H8    single    0.930  0.020  1.080
 AG7  C3   O4    aromatic  1.342  0.020  1.342
 AG7  C3   C4    single    1.479  0.020  1.479
 AG7  O4   N5    aromatic  1.349  0.020  1.349
 AG7  C4   H5    single    0.970  0.020  1.090
 AG7  C4   H6    single    0.970  0.020  1.090
 AG7  C4   H7    single    0.970  0.020  1.090

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
 AG7  C57   C01  O03   121.36  3.000
 AG7  C57   C01  C02   115.62  3.000
 AG7  O03   C01  C02   122.99  3.000
 AG7  H3    C02  H2    105.11  3.000
 AG7  H3    C02  C04   110.49  3.000
 AG7  H2    C02  C04   110.87  3.000
 AG7  H3    C02  C01   105.22  3.000
 AG7  H2    C02  C01   110.36  3.000
 AG7  C04   C02  C01   114.24  3.000
 AG7  H27   C04  C47   109.85  3.000
 AG7  H27   C04  C05   108.91  3.000
 AG7  C47   C04  C05   109.72  3.000
 AG7  H27   C04  C02   108.54  3.000
 AG7  C47   C04  C02   109.29  3.000
 AG7  C05   C04  C02   110.52  3.000
 AG7  H29   C05  H28   106.38  3.000
 AG7  H29   C05  C06   109.15  3.000
 AG7  H28   C05  C06   109.57  3.000
 AG7  H29   C05  C04   109.05  3.000
 AG7  H28   C05  C04   108.72  3.000
 AG7  C06   C05  C04   113.71  3.000
 AG7  C11   C06  C07   118.09  3.000
 AG7  C11   C06  C05   120.60  3.000
 AG7  C07   C06  C05   121.31  3.000
 AG7  H30   C07  C08   118.40  3.000
 AG7  H30   C07  C06   120.21  3.000
 AG7  C08   C07  C06   121.38  3.000
 AG7  H31   C08  C09   120.52  3.000
 AG7  H31   C08  C07   120.91  3.000
 AG7  C09   C08  C07   118.58  3.000
 AG7  F1    C09  C10   119.12  3.000
 AG7  F1    C09  C08   118.93  3.000
 AG7  C10   C09  C08   121.95  3.000
 AG7  H33   C10  C11   120.81  3.000
 AG7  H33   C10  C09   120.74  3.000
 AG7  C11   C10  C09   118.45  3.000
 AG7  H34   C11  C10   118.90  3.000
 AG7  H34   C11  C06   119.55  3.000
 AG7  C10   C11  C06   121.54  3.000
 AG7  H49   N12  C47   117.79  3.000
 AG7  H49   N12  C13   116.68  3.000
 AG7  C47   N12  C13   125.53  3.000
 AG7  H91   C13  C19   109.27  3.000
 AG7  H91   C13  C14   109.67  3.000
 AG7  C19   C13  C14   109.86  3.000
 AG7  H91   C13  N12   107.33  3.000
 AG7  C19   C13  N12   111.01  3.000
 AG7  C14   C13  N12   109.67  3.000
 AG7  H36   C14  H35   105.29  3.000
 AG7  H36   C14  C15   106.21  3.000
 AG7  H35   C14  C15   110.08  3.000
 AG7  H36   C14  C13   108.39  3.000
 AG7  H35   C14  C13   108.62  3.000
 AG7  C15   C14  C13   117.54  3.000
 AG7  H94   C15  C84   112.68  3.000
 AG7  H94   C15  C16   109.34  3.000
 AG7  C84   C15  C16   101.83  3.000
 AG7  H94   C15  C14   109.00  3.000
 AG7  C84   C15  C14   110.15  3.000
 AG7  C16   C15  C14   113.77  3.000
 AG7  O18   C16  N17   126.11  3.000
 AG7  O18   C16  C15   126.76  3.000
 AG7  N17   C16  C15   107.12  3.000
 AG7  H39   N17  C83   122.92  3.000
 AG7  H39   N17  C16   122.39  3.000
 AG7  C83   N17  C16   114.64  3.000
 AG7  H192  C19  H191  106.47  3.000
 AG7  H192  C19  C20   110.18  3.000
 AG7  H191  C19  C20   109.53  3.000
 AG7  H192  C19  C13   108.83  3.000
 AG7  H191  C19  C13   108.22  3.000
 AG7  C20   C19  C13   113.36  3.000
 AG7  H42   C20  H41   105.46  3.000
 AG7  H42   C20  C21   109.17  3.000
 AG7  H41   C20  C21   107.14  3.000
 AG7  H42   C20  C19   110.93  3.000
 AG7  H41   C20  C19   110.78  3.000
 AG7  C21   C20  C19   113.02  3.000
 AG7  O23   C21  O22   123.33  3.000
 AG7  O23   C21  C20   125.12  3.000
 AG7  O22   C21  C20   111.55  3.000
 AG7  C50   O22  C21   118.14  3.000
 AG7  O48   C47  N12   123.93  3.000
 AG7  O48   C47  C04   121.21  3.000
 AG7  N12   C47  C04   114.86  3.000
 AG7  H52   C50  H51   107.85  3.000
 AG7  H52   C50  C53   110.78  3.000
 AG7  H51   C50  C53   110.93  3.000
 AG7  H52   C50  O22   109.88  3.000
 AG7  H51   C50  O22   109.59  3.000
 AG7  C53   C50  O22   107.81  3.000
 AG7  H56   C53  H54   107.85  3.000
 AG7  H56   C53  H53   107.68  3.000
 AG7  H54   C53  H53   108.56  3.000
 AG7  H56   C53  C50   109.18  3.000
 AG7  H54   C53  C50   111.81  3.000
 AG7  H53   C53  C50   111.61  3.000
 AG7  H77   C57  C78   109.22  3.000
 AG7  H77   C57  N58   107.30  3.000
 AG7  C78   C57  N58   112.71  3.000
 AG7  H77   C57  C01   109.07  3.000
 AG7  C78   C57  C01   114.35  3.000
 AG7  N58   C57  C01   103.86  3.000
 AG7  H61   N58  C59   118.08  3.000
 AG7  H61   N58  C57   117.40  3.000
 AG7  C59   N58  C57   124.50  3.000
 AG7  C1    C59  O60   119.97  3.000
 AG7  C1    C59  N58   114.91  3.000
 AG7  O60   C59  N58   125.12  3.000
 AG7  H79   C78  C82   108.66  3.000
 AG7  H79   C78  C81   108.84  3.000
 AG7  C82   C78  C81   110.30  3.000
 AG7  H79   C78  C57   108.65  3.000
 AG7  C82   C78  C57   110.72  3.000
 AG7  C81   C78  C57   109.62  3.000
 AG7  H85   C81  H84   107.24  3.000
 AG7  H85   C81  H82   107.79  3.000
 AG7  H84   C81  H82   107.65  3.000
 AG7  H85   C81  C78   112.75  3.000
 AG7  H84   C81  C78   110.53  3.000
 AG7  H82   C81  C78   110.66  3.000
 AG7  H88   C82  H87   107.62  3.000
 AG7  H88   C82  H86   107.96  3.000
 AG7  H87   C82  H86   107.42  3.000
 AG7  H88   C82  C78   110.99  3.000
 AG7  H87   C82  C78   110.30  3.000
 AG7  H86   C82  C78   112.36  3.000
 AG7  H90   C83  H89   107.77  3.000
 AG7  H90   C83  C84   112.07  3.000
 AG7  H89   C83  C84   112.52  3.000
 AG7  H90   C83  N17   111.50  3.000
 AG7  H89   C83  N17   111.02  3.000
 AG7  C84   C83  N17   101.98  3.000
 AG7  H93   C84  H92   107.88  3.000
 AG7  H93   C84  C83   109.63  3.000
 AG7  H92   C84  C83   112.52  3.000
 AG7  H93   C84  C15   110.22  3.000
 AG7  H92   C84  C15   113.21  3.000
 AG7  C83   C84  C15   103.33  3.000
 AG7  N5    C1   C2    111.49  3.000
 AG7  N5    C1   C59   121.86  3.000
 AG7  C2    C1   C59   126.65  3.000
 AG7  H8    C2   C3    128.04  3.000
 AG7  H8    C2   C1    128.53  3.000
 AG7  C3    C2   C1    103.43  3.000
 AG7  C4    C3   O4    117.84  3.000
 AG7  C4    C3   C2    133.34  3.000
 AG7  O4    C3   C2    108.82  3.000
 AG7  N5    O4   C3    110.18  3.000
 AG7  O4    N5   C1    106.08  3.000
 AG7  H7    C4   H6    108.48  3.000
 AG7  H7    C4   H5    108.30  3.000
 AG7  H6    C4   H5    107.85  3.000
 AG7  H7    C4   C3    109.66  3.000
 AG7  H6    C4   C3    111.26  3.000
 AG7  H5    C4   C3    111.19  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
 AG7  CONST_01  C09  C08  C07  C06     0.00   0.0  0
 AG7  CONST_02  C09  C10  C11  C06     0.00   0.0  0
 AG7  CONST_03  C10  C11  C06  C07     0.00   0.0  0
 AG7  CONST_04  C10  C09  C08  C07     0.00   0.0  0
 AG7  CONST_05  C11  C06  C07  C08     0.00   0.0  0
 AG7  CONST_06  C11  C10  C09  C08     0.00   0.0  0
 AG7  CONST_07  O4   C3   C2   C1      0.00   0.0  0
 AG7  CONST_08  C3   O4   N5   C1      0.00   0.0  0
 AG7  CONST_09  O4   N5   C1   C2      0.00   0.0  0
 AG7  CONST_10  N5   O4   C3   C2      0.00   0.0  0
 AG7  CONST_11  N5   C1   C2   C3      0.00   0.0  0
 AG7  CONST_12  C83  N17  C16  C15     0.00   0.0  0
 AG7  CONST_13  C08  C07  C06  C05   180.00   0.0  0
 AG7  CONST_14  C10  C11  C06  C05   180.00   0.0  0
 AG7  CONST_15  F1   C09  C08  C07   180.00   0.0  0
 AG7  CONST_16  F1   C09  C10  C11   180.00   0.0  0
 AG7  CONST_17  C3   C2   C1   C59   180.00   0.0  0
 AG7  CONST_18  O4   N5   C1   C59   180.00   0.0  0
 AG7  CONST_19  C4   C3   C2   C1    180.00   0.0  0
 AG7  CONST_20  C4   C3   O4   N5    180.00   0.0  0
 AG7  CONST_21  C83  N17  C16  O18   180.00   0.0  0
 AG7  CONST_22  H31  C08  C07  C06   180.00   0.0  0
 AG7  CONST_23  H33  C10  C11  C06   180.00   0.0  0
 AG7  CONST_24  H34  C11  C06  C07   180.00   0.0  0
 AG7  CONST_25  H30  C07  C08  C09   180.00   0.0  0
 AG7  CONST_26  H8   C2   C3   O4    180.00   0.0  0
 AG7  CONST_27  H39  N17  C16  C15   180.00   0.0  0
 AG7  CONST_28  C1   C59  N58  C57   180.00   0.0  0
 AG7  CONST_29  H61  N58  C59  C1      0.00   0.0  0
 AG7  CONST_30  C13  N12  C47  C04   180.00   0.0  0
 AG7  CONST_31  O48  C47  N12  C13     0.00   0.0  0
 AG7  CONST_32  O60  C59  N58  C57     0.00   0.0  0
 AG7  CONST_33  H49  N12  C47  C04     0.00   0.0  0
 AG7  Var_01    N17  C83  C84  C15   -29.51  30.0  1
 AG7  Var_02    C84  C83  N17  C16    15.67  30.0  1
 AG7  Var_03    C07  C06  C05  C04    51.38  30.0  2
 AG7  Var_04    C2   C1   C59  N58   179.77  30.0  2
 AG7  Var_05    H5   C4   C3   C2    116.65  30.0  2
 AG7  Var_06    C04  C02  C01  O03    28.53  30.0  3
 AG7  Var_07    C21  C20  C19  C13  -179.61  30.0  3
 AG7  Var_08    O22  C21  C20  C19  -167.42  30.0  3
 AG7  Var_09    C53  C50  O22  C21   175.46  30.0  3
 AG7  Var_10    H53  C53  C50  O22   -61.12  30.0  3
 AG7  Var_11    H82  C81  C78  C57    61.79  30.0  3
 AG7  Var_12    H86  C82  C78  C57    63.01  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
 AG7  chir_01  C04  C02  C05  C47  negativ
 AG7  chir_02  C13  N12  C14  C19  negativ
 AG7  chir_03  C15  C84  C16  C14  positiv
 AG7  chir_04  C57  N58  C01  C78  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
 AG7  plan-1  C20  0.020
 AG7  plan-1  C21  0.020
 AG7  plan-1  O22  0.020
 AG7  plan-1  O23  0.020
 AG7  plan-2  C59  0.020
 AG7  plan-2  C1   0.020
 AG7  plan-2  C2   0.020
 AG7  plan-2  C3   0.020
 AG7  plan-2  O4   0.020
 AG7  plan-2  N5   0.020
 AG7  plan-2  C4   0.020
 AG7  plan-2  H8   0.020
 AG7  plan-3  C05  0.020
 AG7  plan-3  C06  0.020
 AG7  plan-3  C07  0.020
 AG7  plan-3  C08  0.020
 AG7  plan-3  C09  0.020
 AG7  plan-3  C10  0.020
 AG7  plan-3  C11  0.020
 AG7  plan-3  F1   0.020
 AG7  plan-3  H30  0.020
 AG7  plan-3  H31  0.020
 AG7  plan-3  H33  0.020
 AG7  plan-3  H34  0.020
 AG7  plan-4  C57  0.020
 AG7  plan-4  N58  0.020
 AG7  plan-4  C59  0.020
 AG7  plan-4  O60  0.020
 AG7  plan-4  C1   0.020
 AG7  plan-4  H61  0.020
 AG7  plan-5  C01  0.020
 AG7  plan-5  C02  0.020
 AG7  plan-5  O03  0.020
 AG7  plan-5  C57  0.020
 AG7  plan-6  C04  0.020
 AG7  plan-6  N12  0.020
 AG7  plan-6  C13  0.020
 AG7  plan-6  C47  0.020
 AG7  plan-6  O48  0.020
 AG7  plan-6  H49  0.020
 AG7  plan-7  C15  0.020
 AG7  plan-7  C16  0.020
 AG7  plan-7  N17  0.020
 AG7  plan-7  O18  0.020
 AG7  plan-7  C83  0.020
 AG7  plan-7  H39  0.020

