# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 15:25:54 2021
#   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  84  45  .  2022-03-11  2022-11-17
;
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  -0.627  11.2629  32.3486  71.8789
 AG6  N3    N  NH1   0  -0.644   8.5275  32.7284  73.9690
 AG6  O5    O  O     0  -0.475  12.3708  30.6673  72.9238
 AG6  O6    O  O     0  -0.479   8.7316  33.5961  71.8810
 AG6  C7    C  C     0   0.562  12.0633  31.2696  71.9096
 AG6  O7    O  O     0  -0.385   7.9638  35.7728  74.3793
 AG6  C8    C  CH1   0  -0.228  10.7389  33.0181  73.0428
 AG6  C9    C  CH2   0  -0.531  11.3725  34.4099  73.1952
 AG6  C10   C  C     0   0.592   9.2248  33.1390  72.8983
 AG6  C11   C  CH1   0  -0.137   7.0807  32.6522  74.0334
 AG6  C12   C  CH2   0  -0.423   6.6019  31.2068  73.8683
 AG6  C13   C  CH2   0  -0.426   6.9942  30.5767  72.5407
 AG6  C14   C  CH3   0  -0.660   6.4914  29.1475  72.4012
 AG6  C15   C  C1    0  -0.158   6.5759  33.2277  75.3336
 AG6  C22   C  C1    0  -0.368   7.0527  34.2932  75.9697
 AG6  C23   C  C     0   0.337   8.1016  35.2089  75.4457
 AG6  C24   C  CR16  0  -0.299  13.2647  34.2320  74.8242
 AG6  C25   C  CR16  0  -0.244  14.6084  34.0719  75.1312
 AG6  C26   C  CR6   0   0.147  12.8375  34.2996  73.5002
 AG6  C27   C  CR16  0  -0.275  15.5452  33.9700  74.1106
 AG6  C28   C  CR16  0  -0.305  13.7855  34.2010  72.4848
 AG6  C29   C  CR16  0  -0.233  15.1302  34.0341  72.7872
 AG6  C30   C  CR6   0  -0.033   9.2923  35.4529  76.2987
 AG6  C31   C  CR16  0  -0.263  10.1042  36.5604  76.0470
 AG6  C32   C  CR16  0  -0.272   9.6297  34.5741  77.3265
 AG6  C33   C  CR16  0  -0.242  11.2305  36.7873  76.8188
 AG6  C34   C  CR16  0  -0.243  10.7670  34.7955  78.0905
 AG6  C35   C  CR16  0  -0.245  11.5643  35.9038  77.8401
 AG6  HN2   H  HNH1  0   0.400  11.0796  32.7856  70.9885
 AG6  HN3   H  HNH1  0   0.401   9.0304  32.2681  74.7125
 AG6  C241  C  CH1   0  -0.218  12.5376  30.8033  70.5343
 AG6  H8    H  HCH1  0   0.289  10.9963  32.4149  73.9143
 AG6  H19   H  HCH2  0   0.263  11.2012  34.9837  72.2816
 AG6  H29   H  HCH2  0   0.275  10.8662  34.9426  74.0019
 AG6  H11   H  HCH1  0   0.281   6.6888  33.2457  73.2034
 AG6  H112  H  HCH2  0   0.227   6.9914  30.6056  74.6979
 AG6  H212  H  HCH2  0   0.234   5.5121  31.1978  73.9686
 AG6  H113  H  HCH2  0   0.220   6.6085  31.1850  71.7188
 AG6  H213  H  HCH2  0   0.214   8.0818  30.5803  72.4366
 AG6  H114  H  HCH3  0   0.229   6.7869  28.7220  71.4416
 AG6  H214  H  HCH3  0   0.216   6.8953  28.5065  73.1870
 AG6  H314  H  HCH3  0   0.217   5.4028  29.0981  72.4640
 AG6  H24   H  HCR6  0   0.242  12.5357  34.3067  75.6235
 AG6  H25   H  HCR6  0   0.249  14.9231  34.0252  76.1661
 AG6  H27   H  HCR6  0   0.247  16.5949  33.8422  74.3412
 AG6  H28   H  HCR6  0   0.240  13.4757  34.2526  71.4479
 AG6  H29A  H  HCR6  0   0.265  15.8560  33.9555  71.9888
 AG6  H31   H  HCR6  0   0.270   9.8491  37.2472  75.2504
 AG6  H32   H  HCR6  0   0.265   9.0136  33.7053  77.5247
 AG6  H33   H  HCR6  0   0.266  11.8538  37.6500  76.6247
 AG6  H34   H  HCR6  0   0.267  11.0296  34.1030  78.8790
 AG6  H35   H  HCR6  0   0.268  12.4492  36.0783  78.4382
 AG6  N31   N  NH1   0  -0.652  13.9407  30.4845  70.5801
 AG6  C251  C  CH2   0  -0.429  11.7488  29.5659  70.0839
 AG6  H241  H  HCH1  0   0.281  12.4090  31.5982  69.8025
 AG6  C261  C  CH2   0  -0.619  10.2331  29.6438  70.1950
 AG6  H251  H  HCH2  0   0.266  12.0350  29.3438  69.0545
 AG6  H26   H  HCH2  0   0.255  12.0704  28.7123  70.6864
 AG6  H271  H  HCH2  0   0.304   9.8117  28.6725  69.9249
 AG6  C271  C  C     0   0.563   9.5749  30.6927  69.3413
 AG6  H281  H  HCH2  0   0.286   9.9143  29.8022  71.2305
 AG6  O4    O  OH1   0  -0.583   8.2567  30.5505  69.3202
 AG6  O51   O  O     0  -0.445  10.1505  31.5672  68.7394
 AG6  H291  H  HNH1  0   0.400  14.2218  29.6432  71.0595
 AG6  C281  C  C     0   0.764  14.8919  31.2458  70.0039
 AG6  H30   H  HOH1  0   0.480   7.8543  31.2547  68.7901
 AG6  O61   O  O2    0  -0.484  16.0927  30.6706  70.1483
 AG6  O71   O  O     0  -0.504  14.7031  32.2892  69.4159
 AG6  C291  C  CH2   0  -0.263  17.2103  31.3175  69.5369
 AG6  H311  H  HCH2  0   0.264  17.9666  30.5358  69.4672
 AG6  H321  H  HCH2  0   0.253  16.9657  31.6355  68.5221
 AG6  C301  C  CR6   0   0.074  17.7255  32.4707  70.3496
 AG6  C311  C  CR16  0  -0.283  17.7012  33.7651  69.8434
 AG6  C321  C  CR16  0  -0.248  18.2120  34.8241  70.5831
 AG6  C331  C  CR16  0  -0.260  18.7381  34.5987  71.8475
 AG6  C341  C  CR16  0  -0.245  18.7579  33.3090  72.3652
 AG6  C351  C  CR16  0  -0.279  18.2565  32.2524  71.6192
 AG6  H115  H  H     0   0.267   5.7637  32.6834  75.8039
 AG6  H122  H  H     0   0.293   6.6443  34.5512  76.9420
 AG6  H351  H  HCR6  0   0.252  17.2862  33.9503  68.8604
 AG6  H36   H  HCR6  0   0.256  18.1905  35.8262  70.1744
 AG6  H37   H  HCR6  0   0.257  19.1334  35.4232  72.4268
 AG6  H38   H  HCR6  0   0.258  19.1699  33.1244  73.3492
 AG6  H39   H  HCR6  0   0.255  18.2886  31.2486  72.0265

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    1.441  0.020  1.441
 AG6  N2    HN2   single    0.860  0.020  1.020
 AG6  N3    C11   single    1.450  0.020  1.450
 AG6  N3    HN3   single    0.860  0.020  1.020
 AG6  O6    C10   double    1.220  0.020  1.220
 AG6  C7    N2    single    1.344  0.020  1.344
 AG6  C7    O5    double    1.219  0.020  1.219
 AG6  C7    C241  single    1.528  0.020  1.528
 AG6  O7    C23   double    1.214  0.020  1.214
 AG6  C8    C9    single    1.537  0.020  1.537
 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    1.526  0.020  1.526
 AG6  C10   N3    single    1.342  0.020  1.342
 AG6  C11   C15   single    1.509  0.020  1.509
 AG6  C11   H11   single    0.970  0.020  1.090
 AG6  C12   C11   single    1.532  0.020  1.532
 AG6  C12   H112  single    0.970  0.020  1.090
 AG6  C12   H212  single    0.970  0.020  1.090
 AG6  C13   C12   single    1.521  0.020  1.521
 AG6  C13   H113  single    0.970  0.020  1.090
 AG6  C13   H213  single    0.970  0.020  1.090
 AG6  C14   C13   single    1.521  0.020  1.521
 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    1.329  0.020  1.329
 AG6  C23   C30   single    1.485  0.020  1.485
 AG6  C23   C22   single    1.488  0.020  1.488
 AG6  C24   H24   single    0.930  0.020  1.080
 AG6  C25   C24   aromatic  1.388  0.020  1.388
 AG6  C25   H25   single    0.930  0.020  1.080
 AG6  C26   C9    single    1.500  0.020  1.500
 AG6  C26   C24   aromatic  1.393  0.020  1.393
 AG6  C27   C25   aromatic  1.389  0.020  1.389
 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  1.388  0.020  1.388
 AG6  C29   C27   aromatic  1.388  0.020  1.388
 AG6  C29   H29A  single    0.930  0.020  1.080
 AG6  C30   C32   aromatic  1.394  0.020  1.394
 AG6  C31   C33   aromatic  1.384  0.020  1.384
 AG6  C31   C30   aromatic  1.396  0.020  1.396
 AG6  C31   H31   single    0.930  0.020  1.080
 AG6  C32   C34   aromatic  1.388  0.020  1.388
 AG6  C32   H32   single    0.930  0.020  1.080
 AG6  C33   C35   aromatic  1.391  0.020  1.391
 AG6  C33   H33   single    0.930  0.020  1.080
 AG6  C34   H34   single    0.930  0.020  1.080
 AG6  C35   C34   aromatic  1.388  0.020  1.388
 AG6  C35   H35   single    0.930  0.020  1.080
 AG6  C241  N31   single    1.440  0.020  1.440
 AG6  C241  C251  single    1.535  0.020  1.535
 AG6  C241  H241  single    0.970  0.020  1.090
 AG6  C251  C261  single    1.522  0.020  1.522
 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    1.504  0.020  1.504
 AG6  C261  H281  single    0.970  0.020  1.090
 AG6  C271  O4    single    1.326  0.020  1.326
 AG6  C271  O51   double    1.208  0.020  1.208
 AG6  N31   H291  single    0.860  0.020  1.020
 AG6  N31   C281  single    1.348  0.020  1.348
 AG6  O4    H30   single    0.850  0.020  0.980
 AG6  C281  O61   single    1.339  0.020  1.339
 AG6  C281  O71   double    1.212  0.020  1.212
 AG6  O61   C291  single    1.429  0.020  1.429
 AG6  C291  H311  single    0.970  0.020  1.090
 AG6  C291  H321  single    0.970  0.020  1.090
 AG6  C291  C301  single    1.502  0.020  1.502
 AG6  C301  C311  aromatic  1.390  0.020  1.390
 AG6  C301  C351  aromatic  1.393  0.020  1.393
 AG6  C311  C321  aromatic  1.389  0.020  1.389
 AG6  C321  C331  aromatic  1.388  0.020  1.388
 AG6  C331  C341  aromatic  1.390  0.020  1.390
 AG6  C341  C351  aromatic  1.387  0.020  1.387
 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    116.46  3.000
 AG6  HN2   N2    C7    118.44  3.000
 AG6  C8    N2    C7    124.82  3.000
 AG6  HN3   N3    C11   116.14  3.000
 AG6  HN3   N3    C10   117.94  3.000
 AG6  C11   N3    C10   124.74  3.000
 AG6  C241  C7    O5    121.32  3.000
 AG6  C241  C7    N2    114.17  3.000
 AG6  O5    C7    N2    124.47  3.000
 AG6  H8    C8    C10   110.71  3.000
 AG6  C10   C8    C9    110.29  3.000
 AG6  H8    C8    C9    108.93  3.000
 AG6  C10   C8    N2    108.73  3.000
 AG6  H8    C8    N2    107.61  3.000
 AG6  C9    C8    N2    110.54  3.000
 AG6  H29   C9    H19   106.80  3.000
 AG6  H29   C9    C26   109.79  3.000
 AG6  H19   C9    C26   111.21  3.000
 AG6  C26   C9    C8    110.86  3.000
 AG6  H29   C9    C8    108.91  3.000
 AG6  H19   C9    C8    109.15  3.000
 AG6  C8    C10   O6    120.67  3.000
 AG6  C8    C10   N3    114.57  3.000
 AG6  O6    C10   N3    124.75  3.000
 AG6  H11   C11   C15   109.11  3.000
 AG6  H11   C11   C12   108.57  3.000
 AG6  C15   C11   C12   110.38  3.000
 AG6  C12   C11   N3    110.90  3.000
 AG6  H11   C11   N3    107.18  3.000
 AG6  C15   C11   N3    110.61  3.000
 AG6  H212  C12   H112  106.26  3.000
 AG6  H212  C12   C13   109.47  3.000
 AG6  H112  C12   C13   109.98  3.000
 AG6  C13   C12   C11   113.86  3.000
 AG6  H212  C12   C11   108.01  3.000
 AG6  H112  C12   C11   108.96  3.000
 AG6  H213  C13   H113  106.13  3.000
 AG6  H213  C13   C14   108.86  3.000
 AG6  H113  C13   C14   109.71  3.000
 AG6  C14   C13   C12   112.58  3.000
 AG6  H213  C13   C12   109.79  3.000
 AG6  H113  C13   C12   109.56  3.000
 AG6  H314  C14   H214  107.52  3.000
 AG6  H314  C14   H114  107.65  3.000
 AG6  H214  C14   H114  107.70  3.000
 AG6  H314  C14   C13   111.52  3.000
 AG6  H214  C14   C13   111.31  3.000
 AG6  H114  C14   C13   110.96  3.000
 AG6  H115  C15   C22   117.59  3.000
 AG6  H115  C15   C11   115.64  3.000
 AG6  C22   C15   C11   126.73  3.000
 AG6  H122  C22   C23   115.75  3.000
 AG6  H122  C22   C15   118.95  3.000
 AG6  C23   C22   C15   125.29  3.000
 AG6  C30   C23   C22   117.66  3.000
 AG6  C22   C23   O7    121.01  3.000
 AG6  C30   C23   O7    121.28  3.000
 AG6  H24   C24   C26   119.42  3.000
 AG6  C26   C24   C25   120.86  3.000
 AG6  H24   C24   C25   119.73  3.000
 AG6  H25   C25   C27   120.21  3.000
 AG6  C27   C25   C24   119.93  3.000
 AG6  H25   C25   C24   119.86  3.000
 AG6  C28   C26   C24   118.74  3.000
 AG6  C28   C26   C9    121.44  3.000
 AG6  C24   C26   C9    119.75  3.000
 AG6  H27   C27   C29   119.90  3.000
 AG6  C29   C27   C25   119.69  3.000
 AG6  H27   C27   C25   120.41  3.000
 AG6  H28   C28   C29   119.41  3.000
 AG6  C29   C28   C26   120.60  3.000
 AG6  H28   C28   C26   119.99  3.000
 AG6  H29A  C29   C28   119.85  3.000
 AG6  H29A  C29   C27   119.97  3.000
 AG6  C28   C29   C27   120.18  3.000
 AG6  C32   C30   C31   119.49  3.000
 AG6  C31   C30   C23   119.55  3.000
 AG6  C32   C30   C23   120.94  3.000
 AG6  H31   C31   C33   119.88  3.000
 AG6  H31   C31   C30   119.93  3.000
 AG6  C33   C31   C30   120.18  3.000
 AG6  H32   C32   C34   119.55  3.000
 AG6  H32   C32   C30   120.20  3.000
 AG6  C34   C32   C30   120.25  3.000
 AG6  H33   C33   C35   119.99  3.000
 AG6  H33   C33   C31   119.97  3.000
 AG6  C35   C33   C31   120.04  3.000
 AG6  H34   C34   C35   120.20  3.000
 AG6  C35   C34   C32   119.92  3.000
 AG6  H34   C34   C32   119.88  3.000
 AG6  H35   C35   C34   119.92  3.000
 AG6  H35   C35   C33   119.97  3.000
 AG6  C34   C35   C33   120.11  3.000
 AG6  H241  C241  C251  109.32  3.000
 AG6  H241  C241  N31   107.36  3.000
 AG6  C251  C241  N31   109.37  3.000
 AG6  H241  C241  C7    110.23  3.000
 AG6  C251  C241  C7    110.53  3.000
 AG6  N31   C241  C7    109.98  3.000
 AG6  C281  N31   H291  118.55  3.000
 AG6  C281  N31   C241  123.32  3.000
 AG6  H291  N31   C241  118.13  3.000
 AG6  H26   C251  H251  106.49  3.000
 AG6  H26   C251  C261  107.02  3.000
 AG6  H251  C251  C261  109.90  3.000
 AG6  H26   C251  C241  108.45  3.000
 AG6  H251  C251  C241  107.82  3.000
 AG6  C261  C251  C241  116.69  3.000
 AG6  H281  C261  C271  107.97  3.000
 AG6  H281  C261  H271  104.48  3.000
 AG6  C271  C261  H271  108.11  3.000
 AG6  H281  C261  C251  111.49  3.000
 AG6  C271  C261  C251  115.48  3.000
 AG6  H271  C261  C251  108.70  3.000
 AG6  O51   C271  O4    122.92  3.000
 AG6  O51   C271  C261  125.40  3.000
 AG6  O4    C271  C261  111.68  3.000
 AG6  H30   O4    C271  110.10  3.000
 AG6  O71   C281  O61   124.16  3.000
 AG6  O71   C281  N31   125.70  3.000
 AG6  O61   C281  N31   110.13  3.000
 AG6  C291  O61   C281  117.43  3.000
 AG6  C301  C291  H321  110.88  3.000
 AG6  C301  C291  H311  110.32  3.000
 AG6  H321  C291  H311  107.76  3.000
 AG6  C301  C291  O61   112.61  3.000
 AG6  H321  C291  O61   110.77  3.000
 AG6  H311  C291  O61   104.21  3.000
 AG6  C351  C301  C311  118.97  3.000
 AG6  C351  C301  C291  120.23  3.000
 AG6  C311  C301  C291  120.79  3.000
 AG6  H351  C311  C321  119.59  3.000
 AG6  H351  C311  C301  119.77  3.000
 AG6  C321  C311  C301  120.64  3.000
 AG6  H36   C321  C331  120.12  3.000
 AG6  H36   C321  C311  119.83  3.000
 AG6  C331  C321  C311  120.05  3.000
 AG6  H37   C331  C341  120.15  3.000
 AG6  H37   C331  C321  120.15  3.000
 AG6  C341  C331  C321  119.70  3.000
 AG6  H38   C341  C351  119.77  3.000
 AG6  H38   C341  C331  120.14  3.000
 AG6  C351  C341  C331  120.09  3.000
 AG6  H39   C351  C341  119.51  3.000
 AG6  H39   C351  C301  119.92  3.000
 AG6  C341  C351  C301  120.56  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  CONST_46  H30   O4    C271  C261   180.00   0.0  0
 AG6  Var_01    C32   C30   C23   O7    -163.02  30.0  2
 AG6  Var_02    C24   C26   C9    C8     -90.00  30.0  3
 AG6  Var_03    C311  C301  C291  O61   -117.57  30.0  2
 AG6  Var_04    C30   C23   C22   C15   -126.10  30.0  1
 AG6  Var_05    C301  C291  O61   C281    80.10  30.0  3
 AG6  Var_06    C23   C22   C15   C11      6.42   0.0  2
 AG6  Var_07    C14   C13   C12   C11   -179.37  30.0  2
 AG6  Var_08    O61   C281  N31   C241  -176.82  30.0  2
 AG6  Var_09    C271  C261  C251  C241    63.18  30.0  3
 AG6  Var_10    O4    C271  C261  C251   169.41  30.0  3
 AG6  Var_11    H114  C14   C13   C12   -180.00  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
 AG6  plan-9  H30   0.020

