# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  8 05:15:05 2021
#   Inital geometry file: a 203 line input string
#   Ligand name: (2S)-{[(S)-[(1R)-1-({N-[(benzyloxy)carbonyl]-L-tyrosyl}amino)-2-methylpropyl](hydroxy)phosphoryl]oxy}(3-carbamimidamidophenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)[P@@](O)(=O)O[C@H](C(O)=O)c3cccc(NC(N)=N)c3
#
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
 343  343  '(2S)-{[(S)-[(1R)-1-({N-[(benzyloxy)carbonyl]-L-tyrosyl}amino)-2-methylpropyl](hydroxy)phosphoryl]oxy}(3-carbamimidamidophenyl)ethanoic acid'  ligand  81  45  .  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 (reasonable std)
;

data_comp_343
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
 343  C49   C  CR16  0  -0.277  38.8729  16.9895  61.5499
 343  C50   C  CR16  0  -0.224  39.3334  16.7778  60.2591
 343  C51   C  CR16  0  -0.233  38.8244  17.5249  59.2027
 343  C52   C  CR16  0  -0.201  37.8509  18.4816  59.4467
 343  C53   C  CR16  0  -0.277  37.3853  18.6873  60.7396
 343  C48   C  CR6   0   0.069  37.8932  17.9489  61.8012
 343  C47   C  CH2   0  -0.198  37.4195  18.2126  63.2000
 343  O46   O  O2    0  -0.490  37.0958  16.9529  63.7874
 343  C44   C  C     0   0.766  36.8199  16.9202  65.0928
 343  O45   O  O     0  -0.489  36.7499  17.9023  65.8007
 343  N43   N  NH1   0  -0.646  36.6347  15.6526  65.5143
 343  C34   C  CH1   0  -0.186  36.6707  14.4893  64.6629
 343  C35   C  CH2   0  -0.547  36.7509  13.2198  65.5196
 343  C36   C  CR6   0   0.175  37.9800  13.1875  66.3840
 343  C37   C  CR16  0  -0.236  39.2403  12.9673  65.8368
 343  C38   C  CR16  0  -0.320  40.3818  12.9568  66.6221
 343  C41   C  CR6   0   0.363  40.2825  13.1706  67.9953
 343  O42   O  OH1   0  -0.607  41.3540  13.1692  68.8132
 343  C40   C  CR16  0  -0.291  39.0299  13.3916  68.5609
 343  C39   C  CR16  0  -0.322  37.9004  13.3992  67.7574
 343  C32   C  C     0   0.587  35.4124  14.4193  63.7960
 343  O33   O  O     0  -0.476  34.3054  14.4059  64.3048
 343  N31   N  NH1   0  -0.631  35.6343  14.3398  62.4723
 343  C27   C  CH1   0  -0.377  34.5856  14.1634  61.4995
 343  C28   C  CH1   0  -0.233  34.3247  15.3941  60.6129
 343  C30   C  CH3   0  -0.660  35.4668  15.7343  59.6620
 343  C29   C  CH3   0  -0.658  33.9889  16.5961  61.4903
 343  P24   P  P     0   1.417  34.8884  12.6190  60.5788
 343  O25   O  O     0  -0.703  33.9683  12.3626  59.4474
 343  O26   O  OH1   0  -0.727  34.9827  11.4499  61.6755
 343  O23   O  O2    0  -0.602  36.4467  12.7865  60.1995
 343  C1    C  CH1   0  -0.091  37.2705  11.6960  59.8571
 343  C2    C  C     0   0.546  38.0017  11.1572  61.0802
 343  O14   O  O     0  -0.430  38.4069  10.0268  61.1397
 343  O13   O  OH1   0  -0.561  38.1930  12.0761  62.0100
 343  C3    C  CR6   0   0.043  38.3142  12.1370  58.8545
 343  C8    C  CR16  0  -0.379  38.9588  11.1528  58.1160
 343  C4    C  CR16  0  -0.336  38.6513  13.4737  58.6897
 343  C5    C  CR16  0  -0.244  39.6325  13.8113  57.7671
 343  C6    C  CR16  0  -0.308  40.3011  12.8361  57.0484
 343  C7    C  CR6   0   0.401  39.9758  11.4901  57.2242
 343  N9    N  NH1   0  -0.746  40.6317  10.5251  56.4671
 343  C10   C  C     0   0.525  41.0742   9.2946  56.9365
 343  N12   N  N     0  -0.596  41.0428   8.8584  58.1355
 343  N11   N  NH2   0  -0.800  41.6347   8.5452  55.9340
 343  H49   H  HCR6  0   0.243  39.2911  16.4098  62.3638
 343  H50   H  HCR6  0   0.227  40.1004  16.0342  60.0825
 343  H51   H  HCR6  0   0.224  39.1862  17.3616  58.1955
 343  H52   H  HCR6  0   0.245  37.4434  19.0643  58.6309
 343  H53   H  HCR6  0   0.233  36.6144  19.4273  60.9183
 343  H471  H  HCH2  0   0.268  38.2017  18.7049  63.7833
 343  H472  H  HCH2  0   0.230  36.5443  18.8662  63.1953
 343  HN43  H  HNH1  0   0.392  36.3256  15.5460  66.4679
 343  H34   H  HCH1  0   0.251  37.5670  14.5301  64.0364
 343  H351  H  HCH2  0   0.265  35.8537  13.1489  66.1387
 343  H352  H  HCH2  0   0.251  36.7323  12.3587  64.8468
 343  H37   H  HCR6  0   0.174  39.3477  12.7993  64.7714
 343  H38   H  HCR6  0   0.237  41.3475  12.7757  66.1638
 343  HO42  H  HOH1  0   0.448  42.1618  13.0263  68.3078
 343  H40   H  HCR6  0   0.254  38.9416  13.5546  69.6277
 343  H39   H  HCR6  0   0.218  36.9338  13.5706  68.2172
 343  HN31  H  HNH1  0   0.392  36.5820  14.4250  62.1408
 343  H27   H  HCH1  0   0.305  33.6645  13.9664  62.0566
 343  H28   H  HCH1  0   0.233  33.4411  15.1488  60.0165
 343  H301  H  HCH3  0   0.255  35.2625  16.6796  59.1602
 343  H302  H  HCH3  0   0.241  36.4118  15.8630  60.1927
 343  H303  H  HCH3  0   0.202  35.6073  14.9801  58.8885
 343  H291  H  HCH3  0   0.251  34.8730  16.9593  62.0163
 343  H292  H  HCH3  0   0.234  33.6173  17.4150  60.8736
 343  H293  H  HCH3  0   0.224  33.2242  16.3629  62.2323
 343  HO26  H  HOH1  0   0.478  34.1763  10.9235  61.7604
 343  H1    H  HCH1  0   0.269  36.6937  10.8700  59.4294
 343  HO13  H  HOH1  0   0.481  38.7130  11.6961  62.7343
 343  H8    H  HCR6  0   0.271  38.6478  10.1209  58.2182
 343  H4    H  HCR6  0   0.286  38.1581  14.2515  59.2548
 343  H5    H  HCR6  0   0.268  39.8926  14.8512  57.6169
 343  H6    H  HCR6  0   0.249  41.0804  13.1141  56.3488
 343  HN9   H  HNH1  0   0.372  41.1201  10.8724  55.6555
 343  HN12  H  H     0   0.309  40.7393   9.5639  58.7950
 343  H111  H  HNH2  0   0.381  41.8560   7.6002  56.2032
 343  H112  H  HNH2  0   0.351  41.2066   8.6056  55.0234

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
 343  C49  C50   aromatic  1.387  0.020  1.387
 343  C49  C48   aromatic  1.394  0.020  1.394
 343  C49  H49   single    0.930  0.020  1.080
 343  C50  C51   aromatic  1.390  0.020  1.390
 343  C50  H50   single    0.930  0.020  1.080
 343  C51  C52   aromatic  1.387  0.020  1.387
 343  C51  H51   single    0.930  0.020  1.080
 343  C52  C53   aromatic  1.389  0.020  1.389
 343  C52  H52   single    0.930  0.020  1.080
 343  C53  C48   aromatic  1.389  0.020  1.389
 343  C53  H53   single    0.930  0.020  1.080
 343  C48  C47   single    1.500  0.020  1.500
 343  C47  O46   single    1.427  0.020  1.427
 343  C47  H471  single    0.970  0.020  1.090
 343  C47  H472  single    0.970  0.020  1.090
 343  O46  C44   single    1.335  0.020  1.335
 343  C44  N43   single    1.349  0.020  1.349
 343  C44  O45   double    1.213  0.020  1.213
 343  N43  C34   single    1.442  0.020  1.442
 343  N43  HN43  single    0.860  0.020  1.020
 343  C34  C32   single    1.530  0.020  1.530
 343  C34  C35   single    1.534  0.020  1.534
 343  C34  H34   single    0.970  0.020  1.090
 343  C35  C36   single    1.503  0.020  1.503
 343  C35  H351  single    0.970  0.020  1.090
 343  C35  H352  single    0.970  0.020  1.090
 343  C36  C37   aromatic  1.391  0.020  1.391
 343  C36  C39   aromatic  1.392  0.020  1.392
 343  C37  C38   aromatic  1.386  0.020  1.386
 343  C37  H37   single    0.930  0.020  1.080
 343  C38  C41   aromatic  1.393  0.020  1.393
 343  C38  H38   single    0.930  0.020  1.080
 343  C41  C40   aromatic  1.392  0.020  1.392
 343  C41  O42   single    1.348  0.020  1.348
 343  O42  HO42  single    0.850  0.020  0.980
 343  C40  C39   aromatic  1.386  0.020  1.386
 343  C40  H40   single    0.930  0.020  1.080
 343  C39  H39   single    0.930  0.020  1.080
 343  C32  N31   single    1.345  0.020  1.345
 343  C32  O33   double    1.218  0.020  1.218
 343  N31  C27   single    1.441  0.020  1.441
 343  N31  HN31  single    0.860  0.020  1.020
 343  C27  C28   single    1.539  0.020  1.539
 343  C27  P24   single    1.823  0.020  1.823
 343  C27  H27   single    0.970  0.020  1.090
 343  C28  C30   single    1.525  0.020  1.525
 343  C28  C29   single    1.526  0.020  1.526
 343  C28  H28   single    0.970  0.020  1.090
 343  C30  H301  single    0.970  0.020  1.090
 343  C30  H302  single    0.970  0.020  1.090
 343  C30  H303  single    0.970  0.020  1.090
 343  C29  H291  single    0.970  0.020  1.090
 343  C29  H292  single    0.970  0.020  1.090
 343  C29  H293  single    0.970  0.020  1.090
 343  P24  O25   double    1.481  0.020  1.481
 343  P24  O23   single    1.613  0.020  1.613
 343  P24  O26   single    1.606  0.020  1.606
 343  O26  HO26  single    0.850  0.020  0.980
 343  O23  C1    single    1.409  0.020  1.409
 343  C1   C3    single    1.513  0.020  1.513
 343  C1   C2    single    1.523  0.020  1.523
 343  C1   H1    single    0.970  0.020  1.090
 343  C2   O14   double    1.202  0.020  1.202
 343  C2   O13   single    1.321  0.020  1.321
 343  O13  HO13  single    0.850  0.020  0.980
 343  C3   C4    aromatic  1.388  0.020  1.388
 343  C3   C8    aromatic  1.389  0.020  1.389
 343  C8   C7    aromatic  1.394  0.020  1.394
 343  C8   H8    single    0.930  0.020  1.080
 343  C4   C5    aromatic  1.389  0.020  1.389
 343  C4   H4    single    0.930  0.020  1.080
 343  C5   C6    aromatic  1.384  0.020  1.384
 343  C5   H5    single    0.930  0.020  1.080
 343  C6   C7    aromatic  1.396  0.020  1.396
 343  C6   H6    single    0.930  0.020  1.080
 343  C7   N9    single    1.391  0.020  1.391
 343  N9   C10   single    1.389  0.020  1.389
 343  N9   HN9   single    0.890  0.020  1.040
 343  C10  N11   single    1.371  0.020  1.371
 343  C10  N12   double    1.276  0.020  1.276
 343  N12  HN12  single    0.890  0.020  1.040
 343  N11  H111  single    0.890  0.020  1.040
 343  N11  H112  single    0.890  0.020  1.040

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
 343  H49   C49  C48   120.28  3.000
 343  H49   C49  C50   119.30  3.000
 343  C48   C49  C50   120.42  3.000
 343  H50   C50  C51   120.29  3.000
 343  H50   C50  C49   119.47  3.000
 343  C51   C50  C49   120.24  3.000
 343  H51   C51  C52   120.16  3.000
 343  H51   C51  C50   120.23  3.000
 343  C52   C51  C50   119.61  3.000
 343  H52   C52  C53   119.71  3.000
 343  H52   C52  C51   120.21  3.000
 343  C53   C52  C51   120.08  3.000
 343  H53   C53  C48   119.81  3.000
 343  H53   C53  C52   119.54  3.000
 343  C48   C53  C52   120.65  3.000
 343  C47   C48  C53   120.24  3.000
 343  C47   C48  C49   120.73  3.000
 343  C53   C48  C49   119.01  3.000
 343  H472  C47  H471  107.83  3.000
 343  H472  C47  O46   110.38  3.000
 343  H471  C47  O46   109.90  3.000
 343  H472  C47  C48   110.74  3.000
 343  H471  C47  C48   110.54  3.000
 343  O46   C47  C48   107.47  3.000
 343  C44   O46  C47   118.10  3.000
 343  N43   C44  O45   124.81  3.000
 343  O45   C44  O46   124.27  3.000
 343  N43   C44  O46   110.92  3.000
 343  HN43  N43  C34   118.75  3.000
 343  HN43  N43  C44   115.92  3.000
 343  C34   N43  C44   124.77  3.000
 343  H34   C34  C32   110.55  3.000
 343  H34   C34  C35   107.93  3.000
 343  C32   C34  C35   108.77  3.000
 343  H34   C34  N43   109.17  3.000
 343  C35   C34  N43   109.83  3.000
 343  C32   C34  N43   110.55  3.000
 343  H352  C35  H351  106.49  3.000
 343  H352  C35  C36   110.55  3.000
 343  H351  C35  C36   110.14  3.000
 343  H352  C35  C34   107.90  3.000
 343  H351  C35  C34   109.11  3.000
 343  C36   C35  C34   112.45  3.000
 343  C39   C36  C37   117.64  3.000
 343  C39   C36  C35   121.16  3.000
 343  C37   C36  C35   121.19  3.000
 343  H37   C37  C38   118.31  3.000
 343  H37   C37  C36   120.05  3.000
 343  C38   C37  C36   121.64  3.000
 343  H38   C38  C41   120.38  3.000
 343  H38   C38  C37   119.71  3.000
 343  C41   C38  C37   119.91  3.000
 343  C40   C41  O42   117.97  3.000
 343  O42   C41  C38   122.76  3.000
 343  C40   C41  C38   119.27  3.000
 343  HO42  O42  C41   110.39  3.000
 343  H40   C40  C39   120.26  3.000
 343  H40   C40  C41   119.84  3.000
 343  C39   C40  C41   119.91  3.000
 343  H39   C39  C40   118.79  3.000
 343  H39   C39  C36   119.58  3.000
 343  C40   C39  C36   121.64  3.000
 343  N31   C32  O33   124.08  3.000
 343  O33   C32  C34   120.75  3.000
 343  N31   C32  C34   115.14  3.000
 343  HN31  N31  C27   118.21  3.000
 343  HN31  N31  C32   118.30  3.000
 343  C27   N31  C32   123.48  3.000
 343  H27   C27  P24   104.14  3.000
 343  H27   C27  C28   107.13  3.000
 343  P24   C27  C28   114.49  3.000
 343  H27   C27  N31   106.91  3.000
 343  P24   C27  N31   108.88  3.000
 343  C28   C27  N31   114.48  3.000
 343  H28   C28  C29   108.21  3.000
 343  H28   C28  C30   108.36  3.000
 343  C29   C28  C30   110.35  3.000
 343  H28   C28  C27   105.76  3.000
 343  C29   C28  C27   109.64  3.000
 343  C30   C28  C27   114.25  3.000
 343  H303  C30  H302  108.38  3.000
 343  H303  C30  H301  107.32  3.000
 343  H302  C30  H301  106.50  3.000
 343  H303  C30  C28   112.64  3.000
 343  H302  C30  C28   111.82  3.000
 343  H301  C30  C28   109.90  3.000
 343  H293  C29  H292  107.84  3.000
 343  H293  C29  H291  108.14  3.000
 343  H292  C29  H291  107.39  3.000
 343  H293  C29  C28   112.16  3.000
 343  H292  C29  C28   109.97  3.000
 343  H291  C29  C28   111.17  3.000
 343  O23   P24  O26   100.34  3.000
 343  O26   P24  O25   115.61  3.000
 343  O23   P24  O25   116.02  3.000
 343  O26   P24  C27   106.36  3.000
 343  O23   P24  C27   101.03  3.000
 343  O25   P24  C27   115.43  3.000
 343  HO26  O26  P24   114.05  3.000
 343  C1    O23  P24   122.81  3.000
 343  H1    C1   C3    108.94  3.000
 343  H1    C1   C2    107.44  3.000
 343  C3    C1   C2    107.70  3.000
 343  H1    C1   O23   111.78  3.000
 343  C2    C1   O23   111.06  3.000
 343  C3    C1   O23   109.81  3.000
 343  O13   C2   O14   124.77  3.000
 343  O13   C2   C1    112.86  3.000
 343  O14   C2   C1    122.28  3.000
 343  HO13  O13  C2    109.32  3.000
 343  C4    C3   C8    120.42  3.000
 343  C8    C3   C1    117.78  3.000
 343  C4    C3   C1    121.78  3.000
 343  H8    C8   C7    120.04  3.000
 343  H8    C8   C3    119.46  3.000
 343  C7    C8   C3    120.48  3.000
 343  H4    C4   C5    119.67  3.000
 343  H4    C4   C3    121.34  3.000
 343  C5    C4   C3    118.98  3.000
 343  H5    C5   C6    119.27  3.000
 343  H5    C5   C4    119.71  3.000
 343  C6    C5   C4    121.02  3.000
 343  H6    C6   C7    119.76  3.000
 343  H6    C6   C5    120.14  3.000
 343  C7    C6   C5    120.10  3.000
 343  N9    C7   C6    119.38  3.000
 343  N9    C7   C8    121.62  3.000
 343  C6    C7   C8    118.94  3.000
 343  HN9   N9   C10   114.99  3.000
 343  HN9   N9   C7    115.30  3.000
 343  C10   N9   C7    125.51  3.000
 343  N11   C10  N12   120.67  3.000
 343  N12   C10  N9    127.75  3.000
 343  N11   C10  N9    111.54  3.000
 343  HN12  N12  C10   112.41  3.000
 343  H112  N11  H111  113.02  3.000
 343  H112  N11  C10   117.00  3.000
 343  H111  N11  C10   114.02  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
 343  CONST_01  C52   C51  C50  C49     0.00   0.0  0
 343  CONST_02  C52   C53  C48  C49     0.00   0.0  0
 343  CONST_03  C53   C48  C49  C50     0.00   0.0  0
 343  CONST_04  C53   C52  C51  C50     0.00   0.0  0
 343  CONST_05  C48   C49  C50  C51     0.00   0.0  0
 343  CONST_06  C48   C53  C52  C51     0.00   0.0  0
 343  CONST_07  C41   C38  C37  C36     0.00   0.0  0
 343  CONST_08  C41   C40  C39  C36     0.00   0.0  0
 343  CONST_09  C40   C39  C36  C37     0.00   0.0  0
 343  CONST_10  C40   C41  C38  C37     0.00   0.0  0
 343  CONST_11  C39   C36  C37  C38     0.00   0.0  0
 343  CONST_12  C39   C40  C41  C38     0.00   0.0  0
 343  CONST_13  C6    C5   C4   C3      0.00   0.0  0
 343  CONST_14  C6    C7   C8   C3      0.00   0.0  0
 343  CONST_15  C5    C4   C3   C8      0.00   0.0  0
 343  CONST_16  C5    C6   C7   C8      0.00   0.0  0
 343  CONST_17  C7    C8   C3   C4      0.00   0.0  0
 343  CONST_18  C7    C6   C5   C4      0.00   0.0  0
 343  CONST_19  C47   C48  C49  C50   180.00   0.0  0
 343  CONST_20  C47   C48  C53  C52   180.00   0.0  0
 343  CONST_21  C38   C37  C36  C35   180.00   0.0  0
 343  CONST_22  C40   C39  C36  C35   180.00   0.0  0
 343  CONST_23  O42   C41  C38  C37   180.00   0.0  0
 343  CONST_24  C39   C40  C41  O42   180.00   0.0  0
 343  CONST_25  C5    C4   C3   C1    180.00   0.0  0
 343  CONST_26  C7    C8   C3   C1    180.00   0.0  0
 343  CONST_27  N9    C7   C8   C3    180.00   0.0  0
 343  CONST_28  N9    C7   C6   C5    180.00   0.0  0
 343  CONST_29  H51   C51  C50  C49   180.00   0.0  0
 343  CONST_30  H53   C53  C48  C49   180.00   0.0  0
 343  CONST_31  H52   C52  C51  C50   180.00   0.0  0
 343  CONST_32  H49   C49  C50  C51   180.00   0.0  0
 343  CONST_33  H50   C50  C51  C52   180.00   0.0  0
 343  CONST_34  H38   C38  C37  C36   180.00   0.0  0
 343  CONST_35  H40   C40  C39  C36   180.00   0.0  0
 343  CONST_36  H39   C39  C36  C37   180.00   0.0  0
 343  CONST_37  H37   C37  C38  C41   180.00   0.0  0
 343  CONST_38  H5    C5   C4   C3    180.00   0.0  0
 343  CONST_39  H4    C4   C3   C8    180.00   0.0  0
 343  CONST_40  H6    C6   C7   C8    180.00   0.0  0
 343  CONST_41  H8    C8   C3   C4    180.00   0.0  0
 343  CONST_45  N11   C10  N9   C7    180.00   0.0  0
 343  CONST_46  N12   C10  N9   C7      0.00   0.0  0
 343  CONST_47  C27   N31  C32  C34   180.00   0.0  0
 343  CONST_48  C27   N31  C32  O33     0.00   0.0  0
 343  CONST_49  HN31  N31  C32  C34     0.00   0.0  0
 343  CONST_50  HO13  O13  C2   C1    180.00   0.0  0
 343  CONST_51  H111  N11  C10  N9    180.00   0.0  0
 343  CONST_53  HN12  N12  C10  N9      0.00   0.0  0
 343  Var_01    O46   C47  C48  C49   -49.98  30.0  2
 343  Var_02    C37   C36  C35  C34   -72.40  30.0  2
 343  Var_03    N43   C44  O46  C47  -175.36  30.0  3
 343  Var_04    C34   N43  C44  O46    -2.52  30.0  2
 343  Var_05    H301  C30  C28  C27  -173.08  30.0  3
 343  Var_06    H291  C29  C28  C27    72.08  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
 343  chir_01  C34  N43  C32  C35  positiv
 343  chir_02  C27  P24  N31  C28  negativ
 343  chir_04  C1   O23  C3   C2   negativ
 343  chir_05  P24  O25  O23  O26  both

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
 343  plan-1  C49   0.020
 343  plan-1  C50   0.020
 343  plan-1  C51   0.020
 343  plan-1  C52   0.020
 343  plan-1  C53   0.020
 343  plan-1  C48   0.020
 343  plan-1  C47   0.020
 343  plan-1  H49   0.020
 343  plan-1  H50   0.020
 343  plan-1  H51   0.020
 343  plan-1  H52   0.020
 343  plan-1  H53   0.020
 343  plan-2  C35   0.020
 343  plan-2  C36   0.020
 343  plan-2  C37   0.020
 343  plan-2  C38   0.020
 343  plan-2  C41   0.020
 343  plan-2  O42   0.020
 343  plan-2  C40   0.020
 343  plan-2  C39   0.020
 343  plan-2  H37   0.020
 343  plan-2  H38   0.020
 343  plan-2  H40   0.020
 343  plan-2  H39   0.020
 343  plan-3  C1    0.020
 343  plan-3  C3    0.020
 343  plan-3  C8    0.020
 343  plan-3  C4    0.020
 343  plan-3  C5    0.020
 343  plan-3  C6    0.020
 343  plan-3  C7    0.020
 343  plan-3  N9    0.020
 343  plan-3  H8    0.020
 343  plan-3  H4    0.020
 343  plan-3  H5    0.020
 343  plan-3  H6    0.020
 343  plan-4  C34   0.020
 343  plan-4  C32   0.020
 343  plan-4  O33   0.020
 343  plan-4  N31   0.020
 343  plan-4  C27   0.020
 343  plan-4  HN31  0.020
 343  plan-5  C7    0.020
 343  plan-5  N9    0.020
 343  plan-5  C10   0.020
 343  plan-5  N12   0.020
 343  plan-5  N11   0.020
 343  plan-5  HN9   0.020
 343  plan-5  HN12  0.020
 343  plan-5  H111  0.020
 343  plan-5  H112  0.020
 343  plan-6  C1    0.020
 343  plan-6  C2    0.020
 343  plan-6  O14   0.020
 343  plan-6  O13   0.020
 343  plan-6  HO13  0.020
 343  plan-7  O46   0.020
 343  plan-7  C44   0.020
 343  plan-7  O45   0.020
 343  plan-7  N43   0.020

