# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 23 00:36:38 2020
#   Inital geometry file: a 212 line input string
#   Ligand name: (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(4S)-1-oxo-1-phenyl-hept-2-en-4-yl]amino]-3-phenyl-propan-2-yl]amino]-4-(phenylmethoxycarbonylamino)pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc2ccccc2)\C=C/C(=O)c3ccccc3
#
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
 AG6  AG6  '(4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(4S)-1-oxo-1-phenyl-hept-2-en-4-yl]amino]-3-phenyl-propan-2-yl]amino]-4-(phenylmethoxycarbonylamino)pentanoic acid'  ligand  83  45  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AG6
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
 AG6  N2    N  NH1    0  -0.629   -0.1258   0.2400  -0.0725
 AG6  N3    N  NH1    0  -0.648    2.9039  -0.3764   1.7274
 AG6  O5    O  O      0  -0.484   -1.7175   0.6876   1.4759
 AG6  O6    O  O      0  -0.478    2.6015   0.3512  -0.3886
 AG6  C7    C  C      0   0.586   -1.2839   0.7808   0.3395
 AG6  O7    O  O      0  -0.405    6.8463   1.0374   0.7551
 AG6  C8    C  CH1    0  -0.220    0.7073  -0.5902   0.7512
 AG6  C9    C  CH2    0  -0.521    0.6044  -2.0723   0.3349
 AG6  C10   C  C      0   0.570    2.1605  -0.1407   0.6372
 AG6  C11   C  CH1    0  -0.127    4.3373  -0.1466   1.7737
 AG6  C12   C  CH2    0  -0.444    4.7969  -0.1036   3.2339
 AG6  C13   C  CH2    0  -0.425    4.2107   1.0661   4.0165
 AG6  C14   C  CH3    0  -0.662    4.6643   1.0657   5.4694
 AG6  C15   C  C1     0  -0.129    5.0485  -1.2409   1.0313
 AG6  C22   C  C1     0  -0.356    6.1347  -1.1542   0.2578
 AG6  C23   C  C      0   0.334    6.8839   0.0880  -0.0085
 AG6  C24   C  CR16   0  -0.298   -1.7182  -2.4959  -0.5476
 AG6  C25   C  CR16   0  -0.242   -3.0201  -2.9491  -0.3813
 AG6  C26   C  CR6    0   0.147   -0.7941  -2.5956   0.4894
 AG6  C27   C  CR16   0  -0.274   -3.4159  -3.5100   0.8250
 AG6  C28   C  CR16   0  -0.303   -1.2037  -3.1545   1.6979
 AG6  C29   C  CR16   0  -0.242   -2.5030  -3.6104   1.8674
 AG6  C30   C  CR6    0  -0.001    7.7158   0.1530  -1.2423
 AG6  C31   C  CR16   0  -0.288    7.5217  -0.7212  -2.3119
 AG6  C32   C  CR16   0  -0.267    8.6957   1.1429  -1.3436
 AG6  C33   C  CR16   0  -0.240    8.2913  -0.6075  -3.4608
 AG6  C34   C  CR16   0  -0.242    9.4731   1.2460  -2.4844
 AG6  C35   C  CR16   0  -0.247    9.2710   0.3718  -3.5467
 AG6  HN2   H  HNH1   0   0.400    0.1496   0.3565  -1.0354
 AG6  HN3   H  HNH1   0   0.406    2.4700  -0.8110   2.5277
 AG6  C241  C  CH1    0  -0.241   -2.0278   1.5845  -0.7253
 AG6  H8    H  HCH1   0   0.292    0.3628  -0.4876   1.7817
 AG6  H19   H  HCH2   0   0.266    0.9396  -2.1711  -0.7008
 AG6  H29   H  HCH2   0   0.264    1.2941  -2.6580   0.9472
 AG6  H11   H  HCH1   0   0.266    4.5431   0.8214   1.3174
 AG6  H112  H  HCH2   0   0.230    4.5404  -1.0507   3.7211
 AG6  H212  H  HCH2   0   0.252    5.8862  -0.0365   3.2436
 AG6  H113  H  HCH2   0   0.223    4.5130   2.0013   3.5368
 AG6  H213  H  HCH2   0   0.222    3.1187   1.0414   3.9757
 AG6  H114  H  HCH3   0   0.231    4.2485   1.9142   6.0137
 AG6  H214  H  HCH3   0   0.219    4.3476   0.1562   5.9831
 AG6  H314  H  HCH3   0   0.219    5.7514   1.1261   5.5453
 AG6  H24   H  HCR6   0   0.245   -1.4200  -2.0658  -1.4956
 AG6  H25   H  HCR6   0   0.253   -3.7222  -2.8763  -1.2018
 AG6  H27   H  HCR6   0   0.250   -4.4273  -3.8754   0.9518
 AG6  H28   H  HCR6   0   0.245   -0.4958  -3.2383   2.5149
 AG6  H29A  H  HCR6   0   0.253   -2.8025  -4.0491   2.8106
 AG6  H31   H  HCR6   0   0.263    6.7551  -1.4832  -2.2695
 AG6  H32   H  HCR6   0   0.263    8.8569   1.8283  -0.5220
 AG6  H33   H  HCR6   0   0.266    8.1238  -1.2838  -4.2885
 AG6  H34   H  HCR6   0   0.265   10.2375   2.0089  -2.5480
 AG6  H35   H  HCR6   0   0.267    9.8761   0.4557  -4.4400
 AG6  N31   N  NH1    0  -0.645   -3.4340   1.2751  -0.6588
 AG6  C251  C  CH2    0  -0.408   -1.7705   3.0781  -0.5099
 AG6  H241  H  HCH1   0   0.269   -1.6728   1.3088  -1.7201
 AG6  C261  C  CH2    0  -0.586   -2.3972   3.9408  -1.5914
 AG6  H251  H  HCH2   0   0.226   -2.1428   3.3680   0.4768
 AG6  H26   H  HCH2   0   0.235   -0.6899   3.2343  -0.4880
 AG6  H271  H  HCH2   0   0.227   -3.4811   3.7969  -1.6083
 AG6  C271  C  C      0   0.415   -2.1081   5.4492  -1.4777
 AG6  H281  H  HCH2   0   0.227   -2.0476   3.6038  -2.5750
 AG6  O4    O  OC    -1  -0.630   -2.7390   6.1824  -2.2673
 AG6  O51   O  O      0  -0.607   -1.2719   5.8203  -0.6311
 AG6  H291  H  HNH1   0   0.396   -3.9270   1.5543   0.1762
 AG6  C281  C  C      0   0.776   -4.0250   0.3851  -1.4780
 AG6  O61   O  O2     0  -0.484   -5.2779   0.1403  -1.0738
 AG6  O71   O  O      0  -0.516   -3.5195  -0.1165  -2.4609
 AG6  C291  C  CH2    0  -0.236   -6.0695  -0.7439  -1.8644
 AG6  H311  H  HCH2   0   0.254   -6.4073  -0.2366  -2.7717
 AG6  H321  H  HCH2   0   0.253   -5.4817  -1.6112  -2.1737
 AG6  C301  C  C      0   0.075   -7.2382  -1.1811  -1.0320
 AG6  C311  C  C1     0  -0.307   -8.5351  -1.0493  -1.5128
 AG6  C321  C  C1     0  -0.240   -9.6175  -1.4905  -0.7601
 AG6  C331  C  C1     0  -0.265   -9.4104  -2.0604   0.4872
 AG6  C341  C  C1     0  -0.240   -8.1155  -2.1916   0.9772
 AG6  C351  C  C1     0  -0.286   -7.0374  -1.7568   0.2220
 AG6  H115  H  H      0   0.268    4.6054  -2.2259   1.1507
 AG6  H122  H  H      0   0.273    6.4932  -2.0620  -0.2107
 AG6  H351  H  H      0   0.256   -8.7067  -0.5976  -2.4826
 AG6  H36   H  H      0   0.258  -10.6218  -1.3809  -1.1481
 AG6  H37   H  H      0   0.258  -10.2521  -2.3996   1.0770
 AG6  H38   H  H      0   0.258   -7.9448  -2.6369   1.9488
 AG6  H39   H  H      0   0.247   -6.0335  -1.8661   0.6155

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
 AG6  N2    C8    single    1.436  0.020  1.436
 AG6  N2    HN2   single    0.860  0.020  1.020
 AG6  N3    C11   single    1.452  0.020  1.452
 AG6  N3    HN3   single    0.860  0.020  1.020
 AG6  O6    C10   double    1.220  0.020  1.220
 AG6  C7    N2    single    1.343  0.020  1.343
 AG6  C7    O5    double    1.220  0.020  1.220
 AG6  C7    C241  single    1.527  0.020  1.527
 AG6  O7    C23   double    1.219  0.020  1.219
 AG6  C8    C9    single    1.543  0.020  1.543
 AG6  C8    H8    single    0.970  0.020  1.090
 AG6  C9    H19   single    0.970  0.020  1.090
 AG6  C9    H29   single    0.970  0.020  1.090
 AG6  C10   C8    single    1.525  0.020  1.525
 AG6  C10   N3    single    1.340  0.020  1.340
 AG6  C11   C15   single    1.502  0.020  1.502
 AG6  C11   H11   single    0.970  0.020  1.090
 AG6  C12   C11   single    1.531  0.020  1.531
 AG6  C12   H112  single    0.970  0.020  1.090
 AG6  C12   H212  single    0.970  0.020  1.090
 AG6  C13   C12   single    1.525  0.020  1.525
 AG6  C13   H113  single    0.970  0.020  1.090
 AG6  C13   H213  single    0.970  0.020  1.090
 AG6  C14   C13   single    1.522  0.020  1.522
 AG6  C14   H114  single    0.970  0.020  1.090
 AG6  C14   H214  single    0.970  0.020  1.090
 AG6  C14   H314  single    0.970  0.020  1.090
 AG6  C15   C22   double    1.336  0.020  1.336
 AG6  C23   C30   single    1.490  0.020  1.490
 AG6  C23   C22   single    1.475  0.020  1.475
 AG6  C24   H24   single    0.930  0.020  1.080
 AG6  C25   C24   aromatic  1.389  0.020  1.389
 AG6  C25   H25   single    0.930  0.020  1.080
 AG6  C26   C9    single    1.501  0.020  1.501
 AG6  C26   C24   aromatic  1.393  0.020  1.393
 AG6  C27   C25   aromatic  1.388  0.020  1.388
 AG6  C27   H27   single    0.930  0.020  1.080
 AG6  C28   C26   aromatic  1.393  0.020  1.393
 AG6  C28   H28   single    0.930  0.020  1.080
 AG6  C29   C28   aromatic  1.387  0.020  1.387
 AG6  C29   C27   aromatic  1.389  0.020  1.389
 AG6  C29   H29A  single    0.930  0.020  1.080
 AG6  C30   C32   aromatic  1.397  0.020  1.397
 AG6  C31   C33   aromatic  1.387  0.020  1.387
 AG6  C31   C30   aromatic  1.395  0.020  1.395
 AG6  C31   H31   single    0.930  0.020  1.080
 AG6  C32   C34   aromatic  1.384  0.020  1.384
 AG6  C32   H32   single    0.930  0.020  1.080
 AG6  C33   C35   aromatic  1.388  0.020  1.388
 AG6  C33   H33   single    0.930  0.020  1.080
 AG6  C34   H34   single    0.930  0.020  1.080
 AG6  C35   C34   aromatic  1.391  0.020  1.391
 AG6  C35   H35   single    0.930  0.020  1.080
 AG6  C241  N31   single    1.441  0.020  1.441
 AG6  C241  C251  single    1.531  0.020  1.531
 AG6  C241  H241  single    0.970  0.020  1.090
 AG6  C251  C261  single    1.519  0.020  1.519
 AG6  C251  H251  single    0.970  0.020  1.090
 AG6  C251  H26   single    0.970  0.020  1.090
 AG6  C261  H271  single    0.970  0.020  1.090
 AG6  C261  C271  single    1.540  0.020  1.540
 AG6  C261  H281  single    0.970  0.020  1.090
 AG6  C271  O4    deloc     1.249  0.020  1.249
 AG6  C271  O51   deloc     1.246  0.020  1.246
 AG6  N31   H291  single    0.890  0.020  1.040
 AG6  N31   C281  single    1.346  0.020  1.346
 AG6  C281  O61   single    1.339  0.020  1.339
 AG6  C281  O71   double    1.214  0.020  1.214
 AG6  O61   C291  single    1.426  0.020  1.426
 AG6  C291  H311  single    0.970  0.020  1.090
 AG6  C291  H321  single    0.970  0.020  1.090
 AG6  C291  C301  single    1.500  0.020  1.500
 AG6  C301  C311  aromatic  1.389  0.020  1.389
 AG6  C301  C351  aromatic  1.394  0.020  1.394
 AG6  C311  C321  aromatic  1.390  0.020  1.390
 AG6  C321  C331  aromatic  1.387  0.020  1.387
 AG6  C331  C341  aromatic  1.391  0.020  1.391
 AG6  C341  C351  aromatic  1.386  0.020  1.386
 AG6  C15   H115  single    0.930  0.020  1.080
 AG6  C22   H122  single    0.930  0.020  1.080
 AG6  C311  H351  single    0.930  0.020  1.080
 AG6  C321  H36   single    0.930  0.020  1.080
 AG6  C331  H37   single    0.930  0.020  1.080
 AG6  C341  H38   single    0.930  0.020  1.080
 AG6  C351  H39   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
 AG6  HN2   N2    C8    117.14  3.000
 AG6  HN2   N2    C7    118.81  3.000
 AG6  C8    N2    C7    123.86  3.000
 AG6  HN3   N3    C11   117.86  3.000
 AG6  HN3   N3    C10   118.85  3.000
 AG6  C11   N3    C10   123.05  3.000
 AG6  C241  C7    O5    121.10  3.000
 AG6  C241  C7    N2    114.71  3.000
 AG6  O5    C7    N2    124.16  3.000
 AG6  H8    C8    C10   110.10  3.000
 AG6  C10   C8    C9    109.05  3.000
 AG6  H8    C8    C9    108.91  3.000
 AG6  C10   C8    N2    109.85  3.000
 AG6  H8    C8    N2    107.71  3.000
 AG6  C9    C8    N2    111.22  3.000
 AG6  H29   C9    H19   106.80  3.000
 AG6  H29   C9    C26   110.09  3.000
 AG6  H19   C9    C26   110.59  3.000
 AG6  C26   C9    C8    111.67  3.000
 AG6  H29   C9    C8    108.77  3.000
 AG6  H19   C9    C8    108.79  3.000
 AG6  C8    C10   O6    121.74  3.000
 AG6  C8    C10   N3    114.56  3.000
 AG6  O6    C10   N3    123.66  3.000
 AG6  H11   C11   C15   110.55  3.000
 AG6  H11   C11   C12   108.52  3.000
 AG6  C15   C11   C12   110.47  3.000
 AG6  C12   C11   N3    109.33  3.000
 AG6  H11   C11   N3    108.27  3.000
 AG6  C15   C11   N3    109.66  3.000
 AG6  H212  C12   H112  106.43  3.000
 AG6  H212  C12   C13   109.39  3.000
 AG6  H112  C12   C13   110.18  3.000
 AG6  C13   C12   C11   113.30  3.000
 AG6  H212  C12   C11   108.05  3.000
 AG6  H112  C12   C11   109.24  3.000
 AG6  H213  C13   H113  106.21  3.000
 AG6  H213  C13   C14   109.47  3.000
 AG6  H113  C13   C14   109.67  3.000
 AG6  C14   C13   C12   112.04  3.000
 AG6  H213  C13   C12   110.34  3.000
 AG6  H113  C13   C12   108.94  3.000
 AG6  H314  C14   H214  107.59  3.000
 AG6  H314  C14   H114  107.58  3.000
 AG6  H214  C14   H114  107.62  3.000
 AG6  H314  C14   C13   111.30  3.000
 AG6  H214  C14   C13   111.29  3.000
 AG6  H114  C14   C13   111.26  3.000
 AG6  H115  C15   C22   117.00  3.000
 AG6  H115  C15   C11   114.40  3.000
 AG6  C22   C15   C11   128.61  3.000
 AG6  H122  C22   C23   117.38  3.000
 AG6  H122  C22   C15   117.73  3.000
 AG6  C23   C22   C15   124.89  3.000
 AG6  C30   C23   C22   118.03  3.000
 AG6  C22   C23   O7    121.82  3.000
 AG6  C30   C23   O7    120.14  3.000
 AG6  H24   C24   C26   119.84  3.000
 AG6  C26   C24   C25   120.64  3.000
 AG6  H24   C24   C25   119.52  3.000
 AG6  H25   C25   C27   120.07  3.000
 AG6  C27   C25   C24   120.22  3.000
 AG6  H25   C25   C24   119.70  3.000
 AG6  C28   C26   C24   118.66  3.000
 AG6  C28   C26   C9    120.20  3.000
 AG6  C24   C26   C9    121.11  3.000
 AG6  H27   C27   C29   120.10  3.000
 AG6  C29   C27   C25   119.60  3.000
 AG6  H27   C27   C25   120.30  3.000
 AG6  H28   C28   C29   119.61  3.000
 AG6  C29   C28   C26   120.87  3.000
 AG6  H28   C28   C26   119.52  3.000
 AG6  H29A  C29   C28   119.92  3.000
 AG6  H29A  C29   C27   120.08  3.000
 AG6  C28   C29   C27   120.00  3.000
 AG6  C32   C30   C31   119.09  3.000
 AG6  C31   C30   C23   122.01  3.000
 AG6  C32   C30   C23   118.88  3.000
 AG6  H31   C31   C33   118.90  3.000
 AG6  H31   C31   C30   120.66  3.000
 AG6  C33   C31   C30   120.43  3.000
 AG6  H32   C32   C34   119.67  3.000
 AG6  H32   C32   C30   119.89  3.000
 AG6  C34   C32   C30   120.44  3.000
 AG6  H33   C33   C35   120.20  3.000
 AG6  H33   C33   C31   119.76  3.000
 AG6  C35   C33   C31   120.03  3.000
 AG6  H34   C34   C35   120.08  3.000
 AG6  C35   C34   C32   120.08  3.000
 AG6  H34   C34   C32   119.85  3.000
 AG6  H35   C35   C34   120.04  3.000
 AG6  H35   C35   C33   120.03  3.000
 AG6  C34   C35   C33   119.93  3.000
 AG6  H241  C241  C251  108.67  3.000
 AG6  H241  C241  N31   107.77  3.000
 AG6  C251  C241  N31   111.53  3.000
 AG6  H241  C241  C7    110.12  3.000
 AG6  C251  C241  C7    109.47  3.000
 AG6  N31   C241  C7    109.27  3.000
 AG6  C281  N31   H291  118.17  3.000
 AG6  C281  N31   C241  122.82  3.000
 AG6  H291  N31   C241  117.09  3.000
 AG6  H26   C251  H251  106.31  3.000
 AG6  H26   C251  C261  109.96  3.000
 AG6  H251  C251  C261  110.57  3.000
 AG6  H26   C251  C241  107.98  3.000
 AG6  H251  C251  C241  109.17  3.000
 AG6  C261  C251  C241  112.62  3.000
 AG6  H281  C261  C271  107.90  3.000
 AG6  H281  C261  H271  105.16  3.000
 AG6  C271  C261  H271  108.43  3.000
 AG6  H281  C261  C251  109.42  3.000
 AG6  C271  C261  C251  115.23  3.000
 AG6  H271  C261  C251  110.20  3.000
 AG6  O51   C271  O4    126.41  3.000
 AG6  O51   C271  C261  117.89  3.000
 AG6  O4    C271  C261  115.70  3.000
 AG6  O71   C281  O61   123.95  3.000
 AG6  O71   C281  N31   125.68  3.000
 AG6  O61   C281  N31   110.36  3.000
 AG6  C291  O61   C281  117.74  3.000
 AG6  C301  C291  H321  110.18  3.000
 AG6  C301  C291  H311  110.80  3.000
 AG6  H321  C291  H311  107.45  3.000
 AG6  C301  C291  O61   107.79  3.000
 AG6  H321  C291  O61   110.52  3.000
 AG6  H311  C291  O61   110.12  3.000
 AG6  C351  C301  C311  119.00  3.000
 AG6  C351  C301  C291  120.48  3.000
 AG6  C311  C301  C291  120.50  3.000
 AG6  H351  C311  C321  119.58  3.000
 AG6  H351  C311  C301  119.81  3.000
 AG6  C321  C311  C301  120.61  3.000
 AG6  H36   C321  C331  120.18  3.000
 AG6  H36   C321  C311  119.75  3.000
 AG6  C331  C321  C311  120.07  3.000
 AG6  H37   C331  C341  120.17  3.000
 AG6  H37   C331  C321  120.18  3.000
 AG6  C341  C331  C321  119.65  3.000
 AG6  H38   C341  C351  119.70  3.000
 AG6  H38   C341  C331  120.12  3.000
 AG6  C351  C341  C331  120.17  3.000
 AG6  H39   C351  C341  119.41  3.000
 AG6  H39   C351  C301  120.10  3.000
 AG6  C341  C351  C301  120.49  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
 AG6  CONST_01  C29   C27   C25   C24      0.00   0.0  0
 AG6  CONST_02  C29   C28   C26   C24      0.00   0.0  0
 AG6  CONST_03  C28   C26   C24   C25      0.00   0.0  0
 AG6  CONST_04  C28   C29   C27   C25      0.00   0.0  0
 AG6  CONST_05  C27   C25   C24   C26      0.00   0.0  0
 AG6  CONST_06  C27   C29   C28   C26      0.00   0.0  0
 AG6  CONST_07  C35   C34   C32   C30      0.00   0.0  0
 AG6  CONST_08  C35   C33   C31   C30      0.00   0.0  0
 AG6  CONST_09  C34   C35   C33   C31      0.00   0.0  0
 AG6  CONST_10  C34   C32   C30   C31      0.00   0.0  0
 AG6  CONST_11  C33   C31   C30   C32      0.00   0.0  0
 AG6  CONST_12  C33   C35   C34   C32      0.00   0.0  0
 AG6  CONST_13  C331  C321  C311  C301     0.00   0.0  0
 AG6  CONST_14  C331  C341  C351  C301     0.00   0.0  0
 AG6  CONST_15  C341  C351  C301  C311     0.00   0.0  0
 AG6  CONST_16  C341  C331  C321  C311     0.00   0.0  0
 AG6  CONST_17  C351  C301  C311  C321     0.00   0.0  0
 AG6  CONST_18  C351  C341  C331  C321     0.00   0.0  0
 AG6  CONST_19  C25   C24   C26   C9     180.00   0.0  0
 AG6  CONST_20  C29   C28   C26   C9     180.00   0.0  0
 AG6  CONST_21  C34   C32   C30   C23    180.00   0.0  0
 AG6  CONST_22  C33   C31   C30   C23    180.00   0.0  0
 AG6  CONST_23  C321  C311  C301  C291   180.00   0.0  0
 AG6  CONST_24  C341  C351  C301  C291   180.00   0.0  0
 AG6  CONST_25  H27   C27   C25   C24    180.00   0.0  0
 AG6  CONST_26  H28   C28   C26   C24    180.00   0.0  0
 AG6  CONST_27  H29A  C29   C27   C25    180.00   0.0  0
 AG6  CONST_28  H25   C25   C24   C26    180.00   0.0  0
 AG6  CONST_29  H24   C24   C25   C27    180.00   0.0  0
 AG6  CONST_30  H34   C34   C32   C30    180.00   0.0  0
 AG6  CONST_31  H33   C33   C31   C30    180.00   0.0  0
 AG6  CONST_32  H35   C35   C33   C31    180.00   0.0  0
 AG6  CONST_33  H32   C32   C30   C31    180.00   0.0  0
 AG6  CONST_34  H31   C31   C30   C32    180.00   0.0  0
 AG6  CONST_35  H36   C321  C311  C301   180.00   0.0  0
 AG6  CONST_36  H38   C341  C351  C301   180.00   0.0  0
 AG6  CONST_37  H39   C351  C301  C311   180.00   0.0  0
 AG6  CONST_38  H37   C331  C321  C311   180.00   0.0  0
 AG6  CONST_39  H351  C311  C321  C331   180.00   0.0  0
 AG6  CONST_40  C8    N2    C7    O5       0.00   0.0  0
 AG6  CONST_41  C11   N3    C10   O6       0.00   0.0  0
 AG6  CONST_42  C241  C7    N2    C8     180.00   0.0  0
 AG6  CONST_43  C11   N3    C10   C8     180.00   0.0  0
 AG6  CONST_44  HN2   N2    C7    O5     180.00   0.0  0
 AG6  CONST_45  HN3   N3    C10   O6     180.00   0.0  0
 AG6  Var_01    C32   C30   C23   O7      16.12  30.0  2
 AG6  Var_02    C24   C26   C9    C8      88.96  30.0  3
 AG6  Var_03    C311  C301  C291  O61    127.21  30.0  2
 AG6  Var_04    C30   C23   C22   C15   -157.21  30.0  2
 AG6  Var_05    C301  C291  O61   C281   163.39  30.0  3
 AG6  Var_06    C23   C22   C15   C11      0.94   0.0  2
 AG6  Var_07    C14   C13   C12   C11    178.89  30.0  1
 AG6  Var_08    O61   C281  N31   C241   170.67  30.0  2
 AG6  Var_09    C271  C261  C251  C241  -176.68  30.0  3
 AG6  Var_10    O4    C271  C261  C251  -172.16  30.0  3
 AG6  Var_11    H114  C14   C13   C12    179.26  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
 AG6  chir_01  C8    N2   C9   C10   negativ
 AG6  chir_02  C11   N3   C15  C12   positiv
 AG6  chir_03  C241  N31  C7   C251  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
 AG6  plan-1  C9    0.020
 AG6  plan-1  C24   0.020
 AG6  plan-1  C25   0.020
 AG6  plan-1  C26   0.020
 AG6  plan-1  C27   0.020
 AG6  plan-1  C28   0.020
 AG6  plan-1  C29   0.020
 AG6  plan-1  H24   0.020
 AG6  plan-1  H25   0.020
 AG6  plan-1  H27   0.020
 AG6  plan-1  H28   0.020
 AG6  plan-1  H29A  0.020
 AG6  plan-2  C11   0.020
 AG6  plan-2  C15   0.020
 AG6  plan-2  C22   0.020
 AG6  plan-2  C23   0.020
 AG6  plan-2  H115  0.020
 AG6  plan-2  H122  0.020
 AG6  plan-3  N31   0.020
 AG6  plan-3  C281  0.020
 AG6  plan-3  O61   0.020
 AG6  plan-3  O71   0.020
 AG6  plan-4  C23   0.020
 AG6  plan-4  C30   0.020
 AG6  plan-4  C31   0.020
 AG6  plan-4  C32   0.020
 AG6  plan-4  C33   0.020
 AG6  plan-4  C34   0.020
 AG6  plan-4  C35   0.020
 AG6  plan-4  H31   0.020
 AG6  plan-4  H32   0.020
 AG6  plan-4  H33   0.020
 AG6  plan-4  H34   0.020
 AG6  plan-4  H35   0.020
 AG6  plan-5  C291  0.020
 AG6  plan-5  C301  0.020
 AG6  plan-5  C311  0.020
 AG6  plan-5  C321  0.020
 AG6  plan-5  C331  0.020
 AG6  plan-5  C341  0.020
 AG6  plan-5  C351  0.020
 AG6  plan-5  H351  0.020
 AG6  plan-5  H36   0.020
 AG6  plan-5  H37   0.020
 AG6  plan-5  H38   0.020
 AG6  plan-5  H39   0.020
 AG6  plan-6  N2    0.020
 AG6  plan-6  O5    0.020
 AG6  plan-6  C7    0.020
 AG6  plan-6  C8    0.020
 AG6  plan-6  HN2   0.020
 AG6  plan-6  C241  0.020
 AG6  plan-7  N3    0.020
 AG6  plan-7  O6    0.020
 AG6  plan-7  C8    0.020
 AG6  plan-7  C10   0.020
 AG6  plan-7  C11   0.020
 AG6  plan-7  HN3   0.020
 AG6  plan-8  O7    0.020
 AG6  plan-8  C22   0.020
 AG6  plan-8  C23   0.020
 AG6  plan-8  C30   0.020
 AG6  plan-9  C261  0.020
 AG6  plan-9  C271  0.020
 AG6  plan-9  O4    0.020
 AG6  plan-9  O51   0.020

