# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 09:52:27 2022
#   Inital geometry file: a 205 line input string
#   Ligand name: (2S)-3-[(R)-[(1R)-1-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-2-methylpropyl](hydroxy)phosphoryl]-2-(3-carbamimidamidophenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@@](O)(=O)C[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
 33Z  33Z  '(2S)-3-[(R)-[(1R)-1-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-2-methylpropyl](hydroxy)phosphoryl]-2-(3-carbamimidamidophenyl)propanoic acid'  ligand  80  44  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_33Z
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
 33Z  C49   C  CR16   0  -0.281  37.7258  18.8775  62.3923
 33Z  C50   C  CR16   0  -0.237  37.8570  19.3361  61.0901
 33Z  C51   C  CR16   0  -0.261  36.9576  20.2658  60.5806
 33Z  C52   C  CR16   0  -0.237  35.9234  20.7290  61.3798
 33Z  C53   C  CR16   0  -0.299  35.7864  20.2596  62.6805
 33Z  C48   C  CR6    0   0.057  36.6860  19.3356  63.1995
 33Z  C47   C  CH2    0  -0.209  36.5452  18.8728  64.6191
 33Z  O46   O  O2     0  -0.477  36.6239  17.4478  64.6285
 33Z  C44   C  C      0   0.740  36.5245  16.8419  65.8153
 33Z  O45   O  O      0  -0.509  36.3111  17.4246  66.8576
 33Z  N43   N  NH1    0  -0.664  36.7018  15.5112  65.7014
 33Z  C34   C  CH1    0  -0.182  36.8788  14.8053  64.4592
 33Z  C35   C  CH2    0  -0.582  37.1147  13.3151  64.7507
 33Z  C36   C  C      0   0.150  38.4475  13.0639  65.3986
 33Z  C37   C  C1     0  -0.312  39.6044  13.0546  64.6203
 33Z  C38   C  C1     0  -0.240  40.8481  12.8495  65.1983
 33Z  C41   C  C1     0  -0.268  40.9539  12.6445  66.5692
 33Z  C40   C  C1     0  -0.236  39.8085  12.6453  67.3528
 33Z  C39   C  C1     0  -0.324  38.5645  12.8524  66.7690
 33Z  C32   C  C      0   0.533  35.6523  14.9231  63.5521
 33Z  O33   O  O      0  -0.484  34.5204  14.9069  64.0083
 33Z  N31   N  NH1    0  -0.626  35.9567  14.9724  62.2477
 33Z  C27   C  CH1    0  -0.346  35.0318  14.7119  61.1625
 33Z  C28   C  CH1    0  -0.219  35.0316  15.8215  60.1059
 33Z  C30   C  CH3    0  -0.674  36.3709  16.0183  59.4020
 33Z  C29   C  CH3    0  -0.655  34.5448  17.1360  60.7096
 33Z  P24   P  P      0   1.210  35.2497  12.9427  60.5760
 33Z  O25   O  O      0  -0.805  34.6660  12.8275  59.1812
 33Z  O26   O  OP    -1  -0.799  34.6987  12.0724  61.6876
 33Z  C23   C  CH2    0  -0.745  37.0756  12.6948  60.4847
 33Z  C1    C  CH1    0  -0.407  37.4336  11.2606  60.0969
 33Z  C2    C  C      0   0.436  37.2083  10.2309  61.2476
 33Z  O14   O  OC    -1  -0.595  37.6475  10.5454  62.3709
 33Z  O13   O  O      0  -0.604  36.6713   9.1545  60.9270
 33Z  C3    C  CR6    0   0.159  38.8733  11.1117  59.6709
 33Z  C8    C  CR16   0  -0.395  39.1912  10.2199  58.6492
 33Z  C4    C  CR16   0  -0.347  39.9077  11.8042  60.2987
 33Z  C5    C  CR16   0  -0.232  41.2218  11.6062  59.9017
 33Z  C6    C  CR16   0  -0.353  41.5350  10.6979  58.9028
 33Z  C7    C  CR6    0   0.371  40.5137   9.9927  58.2676
 33Z  N9    N  NH1    0  -0.745  40.8381   9.1216  57.2251
 33Z  C10   C  C      0   0.510  40.2944   7.8652  57.0167
 33Z  N12   N  N      0  -0.685  39.4546   7.2411  57.7494
 33Z  N11   N  NH2    0  -0.822  40.8052   7.2721  55.8864
 33Z  H49   H  HCR6   0   0.252  38.4387  18.1585  62.7770
 33Z  H50   H  HCR6   0   0.255  38.6646  18.9675  60.4706
 33Z  H51   H  HCR6   0   0.255  37.0632  20.6242  59.5649
 33Z  H52   H  HCR6   0   0.255  35.2153  21.4494  60.9911
 33Z  H53   H  HCR6   0   0.254  34.9682  20.6161  63.2952
 33Z  H471  H  HCH2   0   0.248  37.3438  19.2892  65.2392
 33Z  H472  H  HCH2   0   0.249  35.5930  19.2062  65.0364
 33Z  HN43  H  HNH1   0   0.406  36.5322  14.9774  66.5392
 33Z  H34   H  HCH1   0   0.281  37.7609  15.1929  63.9392
 33Z  H351  H  HCH2   0   0.270  36.3018  12.9428  65.3802
 33Z  H352  H  HCH2   0   0.288  37.0605  12.7603  63.8119
 33Z  H37   H  H      0   0.263  39.5269  13.2102  63.5496
 33Z  H38   H  H      0   0.252  41.7357  12.8427  64.5785
 33Z  H41   H  H      0   0.252  41.9233  12.4808  67.0219
 33Z  H40   H  H      0   0.253  39.8812  12.4816  68.4204
 33Z  H39   H  H      0   0.249  37.6737  12.8412  67.3870
 33Z  HN31  H  HNH1   0   0.403  36.9366  14.9873  62.0117
 33Z  H27   H  HCH1   0   0.252  34.0325  14.7000  61.6061
 33Z  H28   H  HCH1   0   0.221  34.3042  15.5077  59.3519
 33Z  H301  H  HCH3   0   0.230  36.3128  16.8559  58.7055
 33Z  H302  H  HCH3   0   0.212  37.1739  16.2461  60.1072
 33Z  H303  H  HCH3   0   0.230  36.6640  15.1379  58.8310
 33Z  H291  H  HCH3   0   0.226  35.2439  17.5213  61.4542
 33Z  H292  H  HCH3   0   0.220  34.4374  17.9019  59.9392
 33Z  H293  H  HCH3   0   0.219  33.5734  17.0182  61.1941
 33Z  H231  H  HCH2   0   0.238  37.4918  13.3875  59.7481
 33Z  H232  H  HCH2   0   0.236  37.5405  12.9343  61.4420
 33Z  H1    H  HCH1   0   0.215  36.8125  10.9609  59.2481
 33Z  H8    H  HCR6   0   0.260  38.3862   9.7164  58.1279
 33Z  H4    H  HCR6   0   0.252  39.6937  12.5110  61.0894
 33Z  H5    H  HCR6   0   0.247  42.0191  12.1557  60.3865
 33Z  H6    H  HCR6   0   0.255  42.5663  10.5381  58.6110
 33Z  HN9   H  HNH1   0   0.398  41.7454   9.2690  56.8091
 33Z  HN12  H  H      0   0.330  39.2652   7.7322  58.6141
 33Z  H111  H  HNH2   0   0.381  40.3269   6.4260  55.6217
 33Z  H112  H  HNH2   0   0.382  40.9858   7.8775  55.1004

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
 33Z  C49  C50   aromatic  1.387  0.020  1.387
 33Z  C49  C48   aromatic  1.394  0.020  1.394
 33Z  C49  H49   single    0.930  0.020  1.080
 33Z  C50  C51   aromatic  1.390  0.020  1.390
 33Z  C50  H50   single    0.930  0.020  1.080
 33Z  C51  C52   aromatic  1.387  0.020  1.387
 33Z  C51  H51   single    0.930  0.020  1.080
 33Z  C52  C53   aromatic  1.390  0.020  1.390
 33Z  C52  H52   single    0.930  0.020  1.080
 33Z  C53  C48   aromatic  1.390  0.020  1.390
 33Z  C53  H53   single    0.930  0.020  1.080
 33Z  C48  C47   single    1.500  0.020  1.500
 33Z  C47  O46   single    1.427  0.020  1.427
 33Z  C47  H471  single    0.970  0.020  1.090
 33Z  C47  H472  single    0.970  0.020  1.090
 33Z  O46  C44   single    1.336  0.020  1.336
 33Z  C44  N43   single    1.347  0.020  1.347
 33Z  C44  O45   double    1.213  0.020  1.213
 33Z  N43  C34   single    1.440  0.020  1.440
 33Z  N43  HN43  single    0.860  0.020  1.020
 33Z  C34  C32   single    1.530  0.020  1.530
 33Z  C34  C35   single    1.537  0.020  1.537
 33Z  C34  H34   single    0.970  0.020  1.090
 33Z  C35  C36   single    1.503  0.020  1.503
 33Z  C35  H351  single    0.970  0.020  1.090
 33Z  C35  H352  single    0.970  0.020  1.090
 33Z  C36  C37   aromatic  1.394  0.020  1.394
 33Z  C36  C39   aromatic  1.392  0.020  1.392
 33Z  C37  C38   aromatic  1.387  0.020  1.387
 33Z  C37  H37   single    0.930  0.020  1.080
 33Z  C38  C41   aromatic  1.390  0.020  1.390
 33Z  C38  H38   single    0.930  0.020  1.080
 33Z  C41  C40   aromatic  1.388  0.020  1.388
 33Z  C41  H41   single    0.930  0.020  1.080
 33Z  C40  C39   aromatic  1.390  0.020  1.390
 33Z  C40  H40   single    0.930  0.020  1.080
 33Z  C39  H39   single    0.930  0.020  1.080
 33Z  C32  N31   single    1.340  0.020  1.340
 33Z  C32  O33   double    1.221  0.020  1.221
 33Z  N31  C27   single    1.449  0.020  1.449
 33Z  N31  HN31  single    0.860  0.020  1.020
 33Z  C27  P24   single    1.877  0.020  1.877
 33Z  C27  C28   single    1.532  0.020  1.532
 33Z  C27  H27   single    0.970  0.020  1.090
 33Z  C28  C30   single    1.526  0.020  1.526
 33Z  C28  C29   single    1.526  0.020  1.526
 33Z  C28  H28   single    0.970  0.020  1.090
 33Z  C30  H301  single    0.970  0.020  1.090
 33Z  C30  H302  single    0.970  0.020  1.090
 33Z  C30  H303  single    0.970  0.020  1.090
 33Z  C29  H291  single    0.970  0.020  1.090
 33Z  C29  H292  single    0.970  0.020  1.090
 33Z  C29  H293  single    0.970  0.020  1.090
 33Z  P24  O25   deloc     1.516  0.020  1.516
 33Z  P24  C23   single    1.845  0.020  1.845
 33Z  P24  O26   deloc     1.515  0.020  1.515
 33Z  C23  C1    single    1.528  0.020  1.528
 33Z  C23  H231  single    0.970  0.020  1.090
 33Z  C23  H232  single    0.970  0.020  1.090
 33Z  C1   C3    single    1.509  0.020  1.509
 33Z  C1   C2    single    1.560  0.020  1.560
 33Z  C1   H1    single    0.970  0.020  1.090
 33Z  C2   O13   deloc     1.245  0.020  1.245
 33Z  C2   O14   deloc     1.246  0.020  1.246
 33Z  C3   C4    aromatic  1.394  0.020  1.394
 33Z  C3   C8    aromatic  1.393  0.020  1.393
 33Z  C8   C7    aromatic  1.395  0.020  1.395
 33Z  C8   H8    single    0.930  0.020  1.080
 33Z  C4   C5    aromatic  1.387  0.020  1.387
 33Z  C4   H4    single    0.930  0.020  1.080
 33Z  C5   C6    aromatic  1.386  0.020  1.386
 33Z  C5   H5    single    0.930  0.020  1.080
 33Z  C6   C7    aromatic  1.394  0.020  1.394
 33Z  C6   H6    single    0.930  0.020  1.080
 33Z  C7   N9    single    1.397  0.020  1.397
 33Z  N9   C10   single    1.385  0.020  1.385
 33Z  N9   HN9   single    0.890  0.020  1.040
 33Z  C10  N11   single    1.375  0.020  1.375
 33Z  C10  N12   double    1.277  0.020  1.277
 33Z  N12  HN12  single    0.890  0.020  1.040
 33Z  N11  H111  single    0.890  0.020  1.040
 33Z  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
 33Z  H49   C49  C48   120.23  3.000
 33Z  H49   C49  C50   119.39  3.000
 33Z  C48   C49  C50   120.38  3.000
 33Z  H50   C50  C51   120.04  3.000
 33Z  H50   C50  C49   119.69  3.000
 33Z  C51   C50  C49   120.26  3.000
 33Z  H51   C51  C52   120.20  3.000
 33Z  H51   C51  C50   120.15  3.000
 33Z  C52   C51  C50   119.65  3.000
 33Z  H52   C52  C53   119.77  3.000
 33Z  H52   C52  C51   120.21  3.000
 33Z  C53   C52  C51   120.01  3.000
 33Z  H53   C53  C48   119.70  3.000
 33Z  H53   C53  C52   119.62  3.000
 33Z  C48   C53  C52   120.68  3.000
 33Z  C47   C48  C53   119.85  3.000
 33Z  C47   C48  C49   121.12  3.000
 33Z  C53   C48  C49   119.01  3.000
 33Z  H472  C47  H471  107.69  3.000
 33Z  H472  C47  O46   110.51  3.000
 33Z  H471  C47  O46   109.65  3.000
 33Z  H472  C47  C48   110.45  3.000
 33Z  H471  C47  C48   110.53  3.000
 33Z  O46   C47  C48   108.01  3.000
 33Z  C44   O46  C47   117.04  3.000
 33Z  N43   C44  O45   124.76  3.000
 33Z  O45   C44  O46   123.94  3.000
 33Z  N43   C44  O46   111.29  3.000
 33Z  HN43  N43  C34   118.57  3.000
 33Z  HN43  N43  C44   115.51  3.000
 33Z  C34   N43  C44   124.99  3.000
 33Z  H34   C34  C32   109.69  3.000
 33Z  H34   C34  C35   108.05  3.000
 33Z  C32   C34  C35   108.07  3.000
 33Z  H34   C34  N43   109.59  3.000
 33Z  C35   C34  N43   109.31  3.000
 33Z  C32   C34  N43   112.04  3.000
 33Z  H352  C35  H351  106.56  3.000
 33Z  H352  C35  C36   109.25  3.000
 33Z  H351  C35  C36   110.74  3.000
 33Z  H352  C35  C34   108.78  3.000
 33Z  H351  C35  C34   108.98  3.000
 33Z  C36   C35  C34   112.33  3.000
 33Z  C39   C36  C37   118.61  3.000
 33Z  C39   C36  C35   121.63  3.000
 33Z  C37   C36  C35   119.75  3.000
 33Z  H37   C37  C38   119.78  3.000
 33Z  H37   C37  C36   119.39  3.000
 33Z  C38   C37  C36   120.83  3.000
 33Z  H38   C38  C41   120.09  3.000
 33Z  H38   C38  C37   119.84  3.000
 33Z  C41   C38  C37   120.07  3.000
 33Z  H41   C41  C40   120.21  3.000
 33Z  H41   C41  C38   120.19  3.000
 33Z  C40   C41  C38   119.60  3.000
 33Z  H40   C40  C39   119.79  3.000
 33Z  H40   C40  C41   120.09  3.000
 33Z  C39   C40  C41   120.11  3.000
 33Z  H39   C39  C40   119.63  3.000
 33Z  H39   C39  C36   119.59  3.000
 33Z  C40   C39  C36   120.77  3.000
 33Z  N31   C32  O33   125.09  3.000
 33Z  O33   C32  C34   121.38  3.000
 33Z  N31   C32  C34   113.44  3.000
 33Z  HN31  N31  C27   116.59  3.000
 33Z  HN31  N31  C32   116.69  3.000
 33Z  C27   N31  C32   125.25  3.000
 33Z  H27   C27  P24   102.86  3.000
 33Z  H27   C27  C28   106.71  3.000
 33Z  P24   C27  C28   117.85  3.000
 33Z  H27   C27  N31   106.34  3.000
 33Z  C28   C27  N31   112.72  3.000
 33Z  P24   C27  N31   109.23  3.000
 33Z  H28   C28  C29   107.92  3.000
 33Z  H28   C28  C30   107.62  3.000
 33Z  C29   C28  C30   110.57  3.000
 33Z  H28   C28  C27   105.53  3.000
 33Z  C29   C28  C27   110.55  3.000
 33Z  C30   C28  C27   114.30  3.000
 33Z  H303  C30  H302  108.00  3.000
 33Z  H303  C30  H301  107.46  3.000
 33Z  H302  C30  H301  106.93  3.000
 33Z  H303  C30  C28   111.94  3.000
 33Z  H302  C30  C28   111.98  3.000
 33Z  H301  C30  C28   110.30  3.000
 33Z  H293  C29  H292  107.54  3.000
 33Z  H293  C29  H291  107.77  3.000
 33Z  H292  C29  H291  107.26  3.000
 33Z  H293  C29  C28   111.49  3.000
 33Z  H292  C29  C28   110.89  3.000
 33Z  H291  C29  C28   111.69  3.000
 33Z  C23   P24  O26   108.60  3.000
 33Z  O26   P24  O25   119.41  3.000
 33Z  C23   P24  O25   108.98  3.000
 33Z  O26   P24  C27   105.66  3.000
 33Z  C23   P24  C27   104.89  3.000
 33Z  O25   P24  C27   108.33  3.000
 33Z  H232  C23  H231  106.86  3.000
 33Z  H232  C23  C1    109.20  3.000
 33Z  H231  C23  C1    109.54  3.000
 33Z  H232  C23  P24   110.41  3.000
 33Z  H231  C23  P24   108.96  3.000
 33Z  C1    C23  P24   111.74  3.000
 33Z  H1    C1   C3    107.20  3.000
 33Z  H1    C1   C2    108.04  3.000
 33Z  C3    C1   C2    106.31  3.000
 33Z  H1    C1   C23   108.72  3.000
 33Z  C2    C1   C23   113.48  3.000
 33Z  C3    C1   C23   112.81  3.000
 33Z  O13   C2   O14   127.03  3.000
 33Z  O14   C2   C1    116.57  3.000
 33Z  O13   C2   C1    116.29  3.000
 33Z  C4    C3   C8    118.62  3.000
 33Z  C8    C3   C1    119.21  3.000
 33Z  C4    C3   C1    122.13  3.000
 33Z  H8    C8   C7    119.81  3.000
 33Z  H8    C8   C3    118.75  3.000
 33Z  C7    C8   C3    121.42  3.000
 33Z  H4    C4   C5    119.34  3.000
 33Z  H4    C4   C3    120.45  3.000
 33Z  C5    C4   C3    120.21  3.000
 33Z  H5    C5   C6    119.27  3.000
 33Z  H5    C5   C4    119.80  3.000
 33Z  C6    C5   C4    120.93  3.000
 33Z  H6    C6   C7    119.99  3.000
 33Z  H6    C6   C5    120.38  3.000
 33Z  C7    C6   C5    119.62  3.000
 33Z  N9    C7   C6    119.04  3.000
 33Z  N9    C7   C8    121.73  3.000
 33Z  C6    C7   C8    119.17  3.000
 33Z  HN9   N9   C10   115.06  3.000
 33Z  HN9   N9   C7    115.18  3.000
 33Z  C10   N9   C7    125.94  3.000
 33Z  N11   C10  N12   120.33  3.000
 33Z  N12   C10  N9    127.96  3.000
 33Z  N11   C10  N9    111.67  3.000
 33Z  HN12  N12  C10   112.08  3.000
 33Z  H112  N11  H111  112.61  3.000
 33Z  H112  N11  C10   116.63  3.000
 33Z  H111  N11  C10   113.70  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
 33Z  CONST_01  C52   C51  C50  C49     0.00   0.0  0
 33Z  CONST_02  C52   C53  C48  C49     0.00   0.0  0
 33Z  CONST_03  C53   C48  C49  C50     0.00   0.0  0
 33Z  CONST_04  C53   C52  C51  C50     0.00   0.0  0
 33Z  CONST_05  C48   C49  C50  C51     0.00   0.0  0
 33Z  CONST_06  C48   C53  C52  C51     0.00   0.0  0
 33Z  CONST_07  C41   C38  C37  C36     0.00   0.0  0
 33Z  CONST_08  C41   C40  C39  C36     0.00   0.0  0
 33Z  CONST_09  C40   C39  C36  C37     0.00   0.0  0
 33Z  CONST_10  C40   C41  C38  C37     0.00   0.0  0
 33Z  CONST_11  C39   C36  C37  C38     0.00   0.0  0
 33Z  CONST_12  C39   C40  C41  C38     0.00   0.0  0
 33Z  CONST_13  C6    C5   C4   C3      0.00   0.0  0
 33Z  CONST_14  C6    C7   C8   C3      0.00   0.0  0
 33Z  CONST_15  C5    C4   C3   C8      0.00   0.0  0
 33Z  CONST_16  C5    C6   C7   C8      0.00   0.0  0
 33Z  CONST_17  C7    C8   C3   C4      0.00   0.0  0
 33Z  CONST_18  C7    C6   C5   C4      0.00   0.0  0
 33Z  CONST_19  C47   C48  C49  C50   180.00   0.0  0
 33Z  CONST_20  C47   C48  C53  C52   180.00   0.0  0
 33Z  CONST_21  C38   C37  C36  C35   180.00   0.0  0
 33Z  CONST_22  C40   C39  C36  C35   180.00   0.0  0
 33Z  CONST_23  C5    C4   C3   C1    180.00   0.0  0
 33Z  CONST_24  C7    C8   C3   C1    180.00   0.0  0
 33Z  CONST_25  N9    C7   C8   C3    180.00   0.0  0
 33Z  CONST_26  N9    C7   C6   C5    180.00   0.0  0
 33Z  CONST_27  H51   C51  C50  C49   180.00   0.0  0
 33Z  CONST_28  H53   C53  C48  C49   180.00   0.0  0
 33Z  CONST_29  H52   C52  C51  C50   180.00   0.0  0
 33Z  CONST_30  H49   C49  C50  C51   180.00   0.0  0
 33Z  CONST_31  H50   C50  C51  C52   180.00   0.0  0
 33Z  CONST_32  H38   C38  C37  C36   180.00   0.0  0
 33Z  CONST_33  H40   C40  C39  C36   180.00   0.0  0
 33Z  CONST_34  H39   C39  C36  C37   180.00   0.0  0
 33Z  CONST_35  H41   C41  C38  C37   180.00   0.0  0
 33Z  CONST_36  H37   C37  C38  C41   180.00   0.0  0
 33Z  CONST_37  H5    C5   C4   C3    180.00   0.0  0
 33Z  CONST_38  H4    C4   C3   C8    180.00   0.0  0
 33Z  CONST_39  H6    C6   C7   C8    180.00   0.0  0
 33Z  CONST_40  H8    C8   C3   C4    180.00   0.0  0
 33Z  CONST_44  N11   C10  N9   C7    180.00   0.0  0
 33Z  CONST_45  N12   C10  N9   C7      0.00   0.0  0
 33Z  CONST_47  C27   N31  C32  O33     0.00   0.0  0
 33Z  CONST_48  HN31  N31  C32  C34     0.00   0.0  0
 33Z  CONST_49  H111  N11  C10  N9    180.00   0.0  0
 33Z  CONST_51  HN12  N12  C10  N9      0.00   0.0  0
 33Z  Var_01    O46   C47  C48  C49   -49.83  30.0  2
 33Z  Var_02    C37   C36  C35  C34   -78.46  30.0  2
 33Z  Var_03    N43   C44  O46  C47  -175.92  30.0  3
 33Z  Var_04    C34   N43  C44  O46    -4.25  30.0  2
 33Z  Var_05    C1    C23  P24  C27   176.60  30.0  3
 33Z  Var_06    H301  C30  C28  C27  -176.93  30.0  3
 33Z  Var_07    H291  C29  C28  C27    66.67  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
 33Z  chir_01  C34  N43  C32  C35  positiv
 33Z  chir_02  C27  P24  N31  C28  negativ
 33Z  chir_04  C1   C23  C3   C2   negativ

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
 33Z  plan-1  C49   0.020
 33Z  plan-1  C50   0.020
 33Z  plan-1  C51   0.020
 33Z  plan-1  C52   0.020
 33Z  plan-1  C53   0.020
 33Z  plan-1  C48   0.020
 33Z  plan-1  C47   0.020
 33Z  plan-1  H49   0.020
 33Z  plan-1  H50   0.020
 33Z  plan-1  H51   0.020
 33Z  plan-1  H52   0.020
 33Z  plan-1  H53   0.020
 33Z  plan-2  C35   0.020
 33Z  plan-2  C36   0.020
 33Z  plan-2  C37   0.020
 33Z  plan-2  C38   0.020
 33Z  plan-2  C41   0.020
 33Z  plan-2  C40   0.020
 33Z  plan-2  C39   0.020
 33Z  plan-2  H37   0.020
 33Z  plan-2  H38   0.020
 33Z  plan-2  H41   0.020
 33Z  plan-2  H40   0.020
 33Z  plan-2  H39   0.020
 33Z  plan-3  C1    0.020
 33Z  plan-3  C3    0.020
 33Z  plan-3  C8    0.020
 33Z  plan-3  C4    0.020
 33Z  plan-3  C5    0.020
 33Z  plan-3  C6    0.020
 33Z  plan-3  C7    0.020
 33Z  plan-3  N9    0.020
 33Z  plan-3  H8    0.020
 33Z  plan-3  H4    0.020
 33Z  plan-3  H5    0.020
 33Z  plan-3  H6    0.020
 33Z  plan-4  C34   0.020
 33Z  plan-4  C32   0.020
 33Z  plan-4  O33   0.020
 33Z  plan-4  N31   0.020
 33Z  plan-4  C27   0.020
 33Z  plan-4  HN31  0.020
 33Z  plan-5  C7    0.020
 33Z  plan-5  N9    0.020
 33Z  plan-5  C10   0.020
 33Z  plan-5  N12   0.020
 33Z  plan-5  N11   0.020
 33Z  plan-5  HN9   0.020
 33Z  plan-5  HN12  0.020
 33Z  plan-5  H111  0.020
 33Z  plan-5  H112  0.020
 33Z  plan-6  C1    0.020
 33Z  plan-6  C2    0.020
 33Z  plan-6  O14   0.020
 33Z  plan-6  O13   0.020
 33Z  plan-7  O46   0.020
 33Z  plan-7  C44   0.020
 33Z  plan-7  O45   0.020
 33Z  plan-7  N43   0.020

