# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 23:04:02 2020
#   Inital geometry file: a 233 line input string
#   Ligand name: N-[(1S,2R)-2-hydroxy-1-(4-hydroxybenzyl)-3-{[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]-N~2~-propanoyl-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)CC)C(C)C
#
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
 PI7  PI7  N-[(1S,2R)-2-hydroxy-1-(4-hydroxybenzyl)-3-{[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]-N~2~-propanoyl-L-valinamide  ligand  101  48  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PI7
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
 PI7  C1    C  CH3   0  -0.664  -1.0142  -1.3273   -9.5288
 PI7  C2    C  CH2   0  -0.588   0.0602  -0.6987   -8.6614
 PI7  C3    C  C     0   0.563   0.2832  -1.4270   -7.3509
 PI7  O4    O  O     0  -0.497  -0.3191  -2.4467   -7.0514
 PI7  N5    N  NH1   0  -0.635   1.2081  -0.8549   -6.5542
 PI7  C6    C  CH1   0  -0.194   1.4360  -1.2482   -5.1847
 PI7  C7    C  C     0   0.582   1.2746   0.0006   -4.3206
 PI7  O8    O  O     0  -0.487   1.6768   1.0873   -4.7088
 PI7  C9    C  CH1   0  -0.226   2.8022  -1.9393   -4.9954
 PI7  C10   C  CH3   0  -0.664   3.9885  -1.0503   -5.3502
 PI7  C11   C  CH3   0  -0.671   2.9541  -2.5148   -3.5914
 PI7  N12   N  NH1   0  -0.637   0.6843  -0.1947   -3.1311
 PI7  C13   C  CH1   0  -0.084   0.2636   0.8840   -2.2627
 PI7  C14   C  CH2   0  -0.540  -1.2482   1.1331   -2.4228
 PI7  C15   C  CR6   0   0.124  -1.6449   1.2895   -3.8631
 PI7  C16   C  CR16  0  -0.295  -2.1112   0.2060   -4.5993
 PI7  C17   C  CR16  0  -0.277  -1.5030   2.5060   -4.5264
 PI7  C18   C  CR16  0  -0.361  -2.4223   0.3197   -5.9471
 PI7  C19   C  CR16  0  -0.319  -1.8142   2.6424   -5.8689
 PI7  C20   C  CR6   0   0.333  -2.2740   1.5432   -6.5900
 PI7  C21   C  CH1   0   0.022   0.6882   0.5832   -0.8282
 PI7  C22   C  CH2   0  -0.298   0.4078   1.7419    0.1196
 PI7  O23   O  OH1   0  -0.677   0.0320  -0.5856   -0.3937
 PI7  O24   O  OH1   0  -0.640  -2.5562   1.7215   -7.9015
 PI7  N25   N  NH1   0  -0.652   0.8078   1.3426    1.4589
 PI7  C26   C  CH1   0  -0.151   0.5773   2.3205    2.5111
 PI7  C27   C  CH2   0  -0.550  -0.9132   2.6889    2.6842
 PI7  C28   C  C     0   0.093  -1.7300   1.5632    3.2470
 PI7  C29   C  C1    0  -0.271  -2.0455   1.5479    4.5987
 PI7  C30   C  C1    0  -0.358  -2.6280   0.4467    5.2083
 PI7  C31   C  C1    0  -0.288  -2.0830   0.4450    2.4916
 PI7  C32   C  C1    0  -0.341  -2.6493  -0.6690    3.0848
 PI7  C33   C  C     0   0.390  -2.8885  -0.6947    4.4600
 PI7  O34   O  O2    0  -0.487  -3.3776  -1.8533    4.9481
 PI7  C35   C  CH2   0  -0.207  -3.5731  -2.0480    6.3395
 PI7  C36   C  C     0   0.521   1.1040   1.7964    3.8526
 PI7  O37   O  O     0  -0.487   1.4737   2.5762    4.7159
 PI7  N38   N  NH1   0  -0.632   1.0902   0.4593    3.9574
 PI7  C39   C  CH1   0  -0.155   1.4781  -0.3724    5.0796
 PI7  C40   C  C     0   0.594   0.4205  -0.3371    6.1910
 PI7  O41   O  O     0  -0.490   0.2826   0.6357    6.9153
 PI7  C42   C  CH1   0  -0.249   2.8734  -0.0782    5.6541
 PI7  C43   C  CH2   0  -0.416   3.9332  -0.0951    4.5503
 PI7  C44   C  CH3   0  -0.678   3.1991  -1.1049    6.7381
 PI7  C45   C  CH3   0  -0.669   5.3057   0.3770    5.0123
 PI7  N46   N  NH1   0  -0.633  -0.3066  -1.4601    6.3146
 PI7  C47   C  CH2   0  -0.286  -1.2093  -1.7081    7.4192
 PI7  C48   C  CH2   0  -0.485  -2.3737  -2.6311    7.0750
 PI7  H11   H  HCH3  0   0.218  -1.9695  -1.3906   -9.0069
 PI7  H12A  H  HCH3  0   0.236  -1.1665  -0.7320  -10.4283
 PI7  H13A  H  HCH3  0   0.234  -0.7449  -2.3358   -9.8399
 PI7  H21A  H  HCH2  0   0.260  -0.1962   0.3405   -8.4374
 PI7  H22   H  HCH2  0   0.271   1.0095  -0.6536   -9.2027
 PI7  H5    H  HNH1  0   0.395   1.5905   0.0355   -6.8337
 PI7  H6    H  HCH1  0   0.271   0.6618  -1.9742   -4.9276
 PI7  H9    H  HCH1  0   0.241   2.7872  -2.7777   -5.6996
 PI7  H101  H  HCH3  0   0.232   4.9066  -1.6394   -5.3450
 PI7  H102  H  HCH3  0   0.227   3.8934  -0.6114   -6.3442
 PI7  H103  H  HCH3  0   0.223   4.1167  -0.2385   -4.6333
 PI7  H111  H  HCH3  0   0.223   3.0221  -1.7322   -2.8335
 PI7  H112  H  HCH3  0   0.230   2.1191  -3.1677   -3.3293
 PI7  H113  H  HCH3  0   0.238   3.8659  -3.1096   -3.5261
 PI7  H12   H  HNH1  0   0.393   0.3410  -1.1173   -2.9134
 PI7  H13   H  HCH1  0   0.268   0.8020   1.7780   -2.5811
 PI7  H141  H  HCH2  0   0.252  -1.8014   0.3041   -1.9754
 PI7  H142  H  HCH2  0   0.256  -1.5215   2.0317   -1.8648
 PI7  H16   H  HCR6  0   0.247  -2.2389  -0.7553   -4.1154
 PI7  H17   H  HCR6  0   0.242  -1.1398   3.3724   -3.9854
 PI7  H18   H  HCR6  0   0.261  -2.7812  -0.5499   -6.4866
 PI7  H19   H  HCR6  0   0.258  -1.7008   3.6003   -6.3619
 PI7  H21   H  HCH1  0   0.222   1.7786   0.4221   -0.8476
 PI7  H221  H  HCH2  0   0.241  -0.6605   1.9605    0.1148
 PI7  H222  H  HCH2  0   0.230   0.9244   2.6449   -0.2341
 PI7  H23   H  HOH1  0   0.449   0.1361  -0.6122    0.5666
 PI7  H24   H  HOH1  0   0.467  -2.9051   0.9091   -8.2837
 PI7  H25   H  HNH1  0   0.367   1.8017   1.1374    1.4376
 PI7  H26   H  HCH1  0   0.250   1.1153   3.2578    2.3116
 PI7  H271  H  HCH2  0   0.267  -0.9504   3.5432    3.3627
 PI7  H272  H  HCH2  0   0.267  -1.3099   3.0473    1.7326
 PI7  H29   H  H     0   0.243  -1.7980   2.4057    5.2118
 PI7  H30   H  H     0   0.263  -2.8234   0.4934    6.2703
 PI7  H31   H  H     0   0.235  -1.8986   0.4235    1.4248
 PI7  H32   H  H     0   0.255  -2.8909  -1.5398    2.4874
 PI7  H351  H  HCH2  0   0.229  -3.9247  -1.1364    6.8304
 PI7  H352  H  HCH2  0   0.256  -4.3882  -2.7695    6.4052
 PI7  H38   H  HNH1  0   0.405   0.7156  -0.0237    3.1546
 PI7  H39   H  HCH1  0   0.261   1.5149  -1.3845    4.6646
 PI7  H42   H  HCH1  0   0.236   2.8551   0.9150    6.1074
 PI7  H431  H  HCH2  0   0.229   3.6136   0.5387    3.7203
 PI7  H432  H  HCH2  0   0.210   4.0094  -1.1095    4.1432
 PI7  H441  H  HCH3  0   0.218   3.2140  -2.1170    6.3253
 PI7  H442  H  HCH3  0   0.243   4.1793  -0.9144    7.1732
 PI7  H443  H  HCH3  0   0.238   2.4833  -1.0910    7.5608
 PI7  H451  H  HCH3  0   0.230   6.0108   0.3879    4.1808
 PI7  H452  H  HCH3  0   0.218   5.2559   1.3904    5.4152
 PI7  H453  H  HCH3  0   0.222   5.7275  -0.2649    5.7861
 PI7  H46   H  HNH1  0   0.395  -0.0862  -2.2414    5.7174
 PI7  H471  H  HCH2  0   0.246  -1.5800  -0.7533    7.7890
 PI7  H472  H  HCH2  0   0.251  -0.6495  -2.1622    8.2431
 PI7  H481  H  HCH2  0   0.252  -2.7668  -2.9975    8.0268
 PI7  H482  H  HCH2  0   0.244  -2.0162  -3.5194    6.5455

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
 PI7  C1   C2    single    1.517  0.020  1.517
 PI7  C1   H11   single    0.970  0.020  1.090
 PI7  C1   H12A  single    0.970  0.020  1.090
 PI7  C1   H13A  single    0.970  0.020  1.090
 PI7  C2   C3    single    1.516  0.020  1.516
 PI7  C2   H21A  single    0.970  0.020  1.090
 PI7  C2   H22   single    0.970  0.020  1.090
 PI7  C3   O4    double    1.222  0.020  1.222
 PI7  C3   N5    single    1.348  0.020  1.348
 PI7  N5   C6    single    1.443  0.020  1.443
 PI7  N5   H5    single    0.860  0.020  1.020
 PI7  C6   C7    single    1.527  0.020  1.527
 PI7  C6   C9    single    1.543  0.020  1.543
 PI7  C6   H6    single    0.970  0.020  1.090
 PI7  C7   O8    double    1.222  0.020  1.222
 PI7  C7   N12   single    1.342  0.020  1.342
 PI7  C9   C10   single    1.524  0.020  1.524
 PI7  C9   C11   single    1.525  0.020  1.525
 PI7  C9   H9    single    0.970  0.020  1.090
 PI7  C10  H101  single    0.970  0.020  1.090
 PI7  C10  H102  single    0.970  0.020  1.090
 PI7  C10  H103  single    0.970  0.020  1.090
 PI7  C11  H111  single    0.970  0.020  1.090
 PI7  C11  H112  single    0.970  0.020  1.090
 PI7  C11  H113  single    0.970  0.020  1.090
 PI7  N12  C13   single    1.447  0.020  1.447
 PI7  N12  H12   single    0.860  0.020  1.020
 PI7  C13  C14   single    1.540  0.020  1.540
 PI7  C13  C21   single    1.526  0.020  1.526
 PI7  C13  H13   single    0.970  0.020  1.090
 PI7  C14  C15   single    1.502  0.020  1.502
 PI7  C14  H141  single    0.970  0.020  1.090
 PI7  C14  H142  single    0.970  0.020  1.090
 PI7  C15  C16   aromatic  1.390  0.020  1.390
 PI7  C15  C17   aromatic  1.393  0.020  1.393
 PI7  C16  C18   aromatic  1.388  0.020  1.388
 PI7  C16  H16   single    0.930  0.020  1.080
 PI7  C17  C19   aromatic  1.385  0.020  1.385
 PI7  C17  H17   single    0.930  0.020  1.080
 PI7  C18  C20   aromatic  1.390  0.020  1.390
 PI7  C18  H18   single    0.930  0.020  1.080
 PI7  C19  C20   aromatic  1.393  0.020  1.393
 PI7  C19  H19   single    0.930  0.020  1.080
 PI7  C20  O24   single    1.353  0.020  1.353
 PI7  C21  C22   single    1.523  0.020  1.523
 PI7  C21  O23   single    1.409  0.020  1.409
 PI7  C21  H21   single    0.970  0.020  1.090
 PI7  C22  N25   single    1.454  0.020  1.454
 PI7  C22  H221  single    0.970  0.020  1.090
 PI7  C22  H222  single    0.970  0.020  1.090
 PI7  O23  H23   single    0.850  0.020  0.980
 PI7  O24  H24   single    0.850  0.020  0.980
 PI7  N25  C26   single    1.455  0.020  1.455
 PI7  N25  H25   single    0.890  0.020  1.040
 PI7  C26  C27   single    1.545  0.020  1.545
 PI7  C26  C36   single    1.534  0.020  1.534
 PI7  C26  H26   single    0.970  0.020  1.090
 PI7  C27  C28   single    1.500  0.020  1.500
 PI7  C27  H271  single    0.970  0.020  1.090
 PI7  C27  H272  single    0.970  0.020  1.090
 PI7  C28  C29   aromatic  1.388  0.020  1.388
 PI7  C28  C31   aromatic  1.395  0.020  1.395
 PI7  C29  C30   aromatic  1.387  0.020  1.387
 PI7  C29  H29   single    0.930  0.020  1.080
 PI7  C30  C33   aromatic  1.389  0.020  1.389
 PI7  C30  H30   single    0.930  0.020  1.080
 PI7  C31  C32   aromatic  1.383  0.020  1.383
 PI7  C31  H31   single    0.930  0.020  1.080
 PI7  C32  C33   aromatic  1.396  0.020  1.396
 PI7  C32  H32   single    0.930  0.020  1.080
 PI7  C33  O34   single    1.349  0.020  1.349
 PI7  O34  C35   single    1.419  0.020  1.419
 PI7  C35  C48   single    1.523  0.020  1.523
 PI7  C35  H351  single    0.970  0.020  1.090
 PI7  C35  H352  single    0.970  0.020  1.090
 PI7  C36  O37   double    1.221  0.020  1.221
 PI7  C36  N38   single    1.341  0.020  1.341
 PI7  N38  C39   single    1.450  0.020  1.450
 PI7  N38  H38   single    0.860  0.020  1.020
 PI7  C39  C40   single    1.535  0.020  1.535
 PI7  C39  C42   single    1.537  0.020  1.537
 PI7  C39  H39   single    0.970  0.020  1.090
 PI7  C40  O41   double    1.221  0.020  1.221
 PI7  C40  N46   single    1.344  0.020  1.344
 PI7  C42  C43   single    1.530  0.020  1.530
 PI7  C42  C44   single    1.528  0.020  1.528
 PI7  C42  H42   single    0.970  0.020  1.090
 PI7  C43  C45   single    1.523  0.020  1.523
 PI7  C43  H431  single    0.970  0.020  1.090
 PI7  C43  H432  single    0.970  0.020  1.090
 PI7  C44  H441  single    0.970  0.020  1.090
 PI7  C44  H442  single    0.970  0.020  1.090
 PI7  C44  H443  single    0.970  0.020  1.090
 PI7  C45  H451  single    0.970  0.020  1.090
 PI7  C45  H452  single    0.970  0.020  1.090
 PI7  C45  H453  single    0.970  0.020  1.090
 PI7  N46  C47   single    1.448  0.020  1.448
 PI7  N46  H46   single    0.860  0.020  1.020
 PI7  C47  C48   single    1.525  0.020  1.525
 PI7  C47  H471  single    0.970  0.020  1.090
 PI7  C47  H472  single    0.970  0.020  1.090
 PI7  C48  H481  single    0.970  0.020  1.090
 PI7  C48  H482  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
 PI7  H13A  C1   H12A  107.75  3.000
 PI7  H13A  C1   H11   107.43  3.000
 PI7  H12A  C1   H11   107.73  3.000
 PI7  H13A  C1   C2    111.83  3.000
 PI7  H12A  C1   C2    110.16  3.000
 PI7  H11   C1   C2    111.76  3.000
 PI7  H22   C2   H21A  105.41  3.000
 PI7  H22   C2   C3    108.67  3.000
 PI7  H21A  C2   C3    108.30  3.000
 PI7  H22   C2   C1    110.41  3.000
 PI7  H21A  C2   C1    110.17  3.000
 PI7  C3    C2   C1    113.54  3.000
 PI7  N5    C3   O4    123.20  3.000
 PI7  N5    C3   C2    114.08  3.000
 PI7  O4    C3   C2    122.72  3.000
 PI7  H5    N5   C6    116.34  3.000
 PI7  H5    N5   C3    118.10  3.000
 PI7  C6    N5   C3    123.61  3.000
 PI7  H6    C6   C9    107.52  3.000
 PI7  H6    C6   C7    109.60  3.000
 PI7  C9    C6   C7    112.99  3.000
 PI7  H6    C6   N5    107.02  3.000
 PI7  C9    C6   N5    112.24  3.000
 PI7  C7    C6   N5    107.31  3.000
 PI7  N12   C7   O8    123.75  3.000
 PI7  N12   C7   C6    115.40  3.000
 PI7  O8    C7   C6    120.84  3.000
 PI7  H9    C9   C11   107.73  3.000
 PI7  H9    C9   C10   107.91  3.000
 PI7  C11   C9   C10   110.91  3.000
 PI7  H9    C9   C6    104.59  3.000
 PI7  C11   C9   C6    111.74  3.000
 PI7  C10   C9   C6    113.54  3.000
 PI7  H103  C10  H102  108.04  3.000
 PI7  H103  C10  H101  107.45  3.000
 PI7  H102  C10  H101  107.16  3.000
 PI7  H103  C10  C9    111.87  3.000
 PI7  H102  C10  C9    112.27  3.000
 PI7  H101  C10  C9    109.82  3.000
 PI7  H113  C11  H112  107.39  3.000
 PI7  H113  C11  H111  107.30  3.000
 PI7  H112  C11  H111  108.04  3.000
 PI7  H113  C11  C9    110.14  3.000
 PI7  H112  C11  C9    111.75  3.000
 PI7  H111  C11  C9    112.02  3.000
 PI7  H12   N12  C13   116.97  3.000
 PI7  H12   N12  C7    118.31  3.000
 PI7  C13   N12  C7    123.45  3.000
 PI7  H13   C13  C21   107.37  3.000
 PI7  H13   C13  C14   108.75  3.000
 PI7  C21   C13  C14   113.74  3.000
 PI7  H13   C13  N12   106.98  3.000
 PI7  C21   C13  N12   109.65  3.000
 PI7  C14   C13  N12   110.08  3.000
 PI7  H142  C14  H141  106.76  3.000
 PI7  H142  C14  C15   109.76  3.000
 PI7  H141  C14  C15   109.75  3.000
 PI7  H142  C14  C13   108.99  3.000
 PI7  H141  C14  C13   109.37  3.000
 PI7  C15   C14  C13   112.06  3.000
 PI7  C17   C15  C16   117.56  3.000
 PI7  C17   C15  C14   121.38  3.000
 PI7  C16   C15  C14   121.01  3.000
 PI7  H16   C16  C18   118.67  3.000
 PI7  H16   C16  C15   119.63  3.000
 PI7  C18   C16  C15   121.70  3.000
 PI7  H17   C17  C19   118.71  3.000
 PI7  H17   C17  C15   119.63  3.000
 PI7  C19   C17  C15   121.66  3.000
 PI7  H18   C18  C20   120.73  3.000
 PI7  H18   C18  C16   119.45  3.000
 PI7  C20   C18  C16   119.83  3.000
 PI7  H19   C19  C20   119.79  3.000
 PI7  H19   C19  C17   120.32  3.000
 PI7  C20   C19  C17   119.89  3.000
 PI7  O24   C20  C19   117.82  3.000
 PI7  O24   C20  C18   122.82  3.000
 PI7  C19   C20  C18   119.37  3.000
 PI7  H21   C21  O23   110.17  3.000
 PI7  H21   C21  C22   107.71  3.000
 PI7  O23   C21  C22   110.70  3.000
 PI7  H21   C21  C13   106.71  3.000
 PI7  O23   C21  C13   108.89  3.000
 PI7  C22   C21  C13   112.57  3.000
 PI7  H222  C22  H221  107.12  3.000
 PI7  H222  C22  N25   113.13  3.000
 PI7  H221  C22  N25   109.19  3.000
 PI7  H222  C22  C21   109.78  3.000
 PI7  H221  C22  C21   109.28  3.000
 PI7  N25   C22  C21   108.29  3.000
 PI7  H23   O23  C21   106.21  3.000
 PI7  H24   O24  C20   110.42  3.000
 PI7  H25   N25  C26   107.83  3.000
 PI7  H25   N25  C22   107.79  3.000
 PI7  C26   N25  C22   115.99  3.000
 PI7  H26   C26  C36   106.39  3.000
 PI7  H26   C26  C27   106.81  3.000
 PI7  C36   C26  C27   108.35  3.000
 PI7  H26   C26  N25   111.37  3.000
 PI7  C36   C26  N25   110.40  3.000
 PI7  C27   C26  N25   113.21  3.000
 PI7  H272  C27  H271  105.82  3.000
 PI7  H272  C27  C28   112.06  3.000
 PI7  H271  C27  C28   109.60  3.000
 PI7  H272  C27  C26   109.34  3.000
 PI7  H271  C27  C26   106.80  3.000
 PI7  C28   C27  C26   112.85  3.000
 PI7  C31   C28  C29   117.45  3.000
 PI7  C31   C28  C27   122.42  3.000
 PI7  C29   C28  C27   119.81  3.000
 PI7  H29   C29  C30   118.42  3.000
 PI7  H29   C29  C28   119.38  3.000
 PI7  C30   C29  C28   122.15  3.000
 PI7  H30   C30  C33   122.06  3.000
 PI7  H30   C30  C29   118.26  3.000
 PI7  C33   C30  C29   119.62  3.000
 PI7  H31   C31  C32   118.43  3.000
 PI7  H31   C31  C28   120.42  3.000
 PI7  C32   C31  C28   121.13  3.000
 PI7  H32   C32  C33   119.36  3.000
 PI7  H32   C32  C31   120.15  3.000
 PI7  C33   C32  C31   120.48  3.000
 PI7  O34   C33  C32   115.74  3.000
 PI7  O34   C33  C30   125.35  3.000
 PI7  C32   C33  C30   118.90  3.000
 PI7  C35   O34  C33   121.52  3.000
 PI7  H352  C35  H351  106.51  3.000
 PI7  H352  C35  C48   107.83  3.000
 PI7  H351  C35  C48   110.83  3.000
 PI7  H352  C35  O34   104.65  3.000
 PI7  H351  C35  O34   111.73  3.000
 PI7  C48   C35  O34   114.69  3.000
 PI7  N38   C36  O37   125.78  3.000
 PI7  N38   C36  C26   113.93  3.000
 PI7  O37   C36  C26   120.28  3.000
 PI7  H38   N38  C39   116.14  3.000
 PI7  H38   N38  C36   114.76  3.000
 PI7  C39   N38  C36   129.03  3.000
 PI7  H39   C39  C42   106.74  3.000
 PI7  H39   C39  C40   108.61  3.000
 PI7  C42   C39  C40   110.51  3.000
 PI7  H39   C39  N38   104.24  3.000
 PI7  C42   C39  N38   114.98  3.000
 PI7  C40   C39  N38   111.29  3.000
 PI7  N46   C40  O41   123.39  3.000
 PI7  N46   C40  C39   114.86  3.000
 PI7  O41   C40  C39   121.73  3.000
 PI7  H42   C42  C44   108.68  3.000
 PI7  H42   C42  C43   108.73  3.000
 PI7  C44   C42  C43   110.89  3.000
 PI7  H42   C42  C39   108.30  3.000
 PI7  C44   C42  C39   109.27  3.000
 PI7  C43   C42  C39   110.91  3.000
 PI7  H432  C43  H431  105.97  3.000
 PI7  H432  C43  C45   109.69  3.000
 PI7  H431  C43  C45   108.32  3.000
 PI7  H432  C43  C42   109.05  3.000
 PI7  H431  C43  C42   109.82  3.000
 PI7  C45   C43  C42   113.69  3.000
 PI7  H443  C44  H442  106.69  3.000
 PI7  H443  C44  H441  107.80  3.000
 PI7  H442  C44  H441  107.48  3.000
 PI7  H443  C44  C42   112.75  3.000
 PI7  H442  C44  C42   110.95  3.000
 PI7  H441  C44  C42   110.92  3.000
 PI7  H453  C45  H452  107.59  3.000
 PI7  H453  C45  H451  107.28  3.000
 PI7  H452  C45  H451  107.56  3.000
 PI7  H453  C45  C43   112.42  3.000
 PI7  H452  C45  C43   111.01  3.000
 PI7  H451  C45  C43   110.76  3.000
 PI7  H46   N46  C47   117.10  3.000
 PI7  H46   N46  C40   118.37  3.000
 PI7  C47   N46  C40   123.42  3.000
 PI7  H472  C47  H471  106.38  3.000
 PI7  H472  C47  C48   108.02  3.000
 PI7  H471  C47  C48   110.33  3.000
 PI7  H472  C47  N46   109.05  3.000
 PI7  H471  C47  N46   108.73  3.000
 PI7  C48   C47  N46   114.05  3.000
 PI7  H482  C48  H481  105.47  3.000
 PI7  H482  C48  C47   110.55  3.000
 PI7  H481  C48  C47   106.32  3.000
 PI7  H482  C48  C35   109.54  3.000
 PI7  H481  C48  C35   105.40  3.000
 PI7  C47   C48  C35   118.59  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
 PI7  CONST_01  C20   C18  C16  C15     0.00   0.0  0
 PI7  CONST_02  C20   C19  C17  C15     0.00   0.0  0
 PI7  CONST_03  C19   C17  C15  C16     0.00   0.0  0
 PI7  CONST_04  C19   C20  C18  C16     0.00   0.0  0
 PI7  CONST_05  C18   C16  C15  C17     0.00   0.0  0
 PI7  CONST_06  C18   C20  C19  C17     0.00   0.0  0
 PI7  CONST_07  C33   C30  C29  C28     0.00   0.0  0
 PI7  CONST_08  C33   C32  C31  C28     0.00   0.0  0
 PI7  CONST_09  C32   C31  C28  C29     0.00   0.0  0
 PI7  CONST_10  C32   C33  C30  C29     0.00   0.0  0
 PI7  CONST_11  C31   C28  C29  C30     0.00   0.0  0
 PI7  CONST_12  C31   C32  C33  C30     0.00   0.0  0
 PI7  CONST_13  C39   N38  C36  C26   180.00   0.0  0
 PI7  CONST_14  C47   N46  C40  C39   180.00   0.0  0
 PI7  CONST_15  C18   C16  C15  C14   180.00   0.0  0
 PI7  CONST_16  C19   C17  C15  C14   180.00   0.0  0
 PI7  CONST_17  O24   C20  C18  C16   180.00   0.0  0
 PI7  CONST_18  O24   C20  C19  C17   180.00   0.0  0
 PI7  CONST_19  C39   N38  C36  O37     0.00   0.0  0
 PI7  CONST_20  C47   N46  C40  O41     0.00   0.0  0
 PI7  CONST_21  H18   C18  C16  C15   180.00   0.0  0
 PI7  CONST_22  H19   C19  C17  C15   180.00   0.0  0
 PI7  CONST_23  H17   C17  C15  C16   180.00   0.0  0
 PI7  CONST_24  H16   C16  C15  C17   180.00   0.0  0
 PI7  CONST_25  H29   C29  C28  C27     0.00   0.0  0
 PI7  CONST_26  H31   C31  C28  C27     0.00   0.0  0
 PI7  CONST_27  H30   C30  C29  C28   180.00   0.0  0
 PI7  CONST_28  H32   C32  C31  C28   180.00   0.0  0
 PI7  CONST_29  H38   N38  C36  C26     0.00   0.0  0
 PI7  CONST_30  H46   N46  C40  C39     0.00   0.0  0
 PI7  CONST_31  C6    N5   C3   C2    180.00   0.0  0
 PI7  CONST_32  C6    N5   C3   O4      0.00   0.0  0
 PI7  CONST_33  C13   N12  C7   C6    180.00   0.0  0
 PI7  CONST_34  C13   N12  C7   O8      0.00   0.0  0
 PI7  CONST_35  H5    N5   C3   C2      0.00   0.0  0
 PI7  CONST_36  H12   N12  C7   C6      0.00   0.0  0
 PI7  Var_01    C29   C28  C27  C26    99.55  30.0  1
 PI7  Var_02    C48   C35  O34  C33   -89.97  30.0  1
 PI7  Var_03    C47   C48  C35  O34    77.93  30.0  1
 PI7  Var_04    N46   C47  C48  C35   -80.09  30.0  1
 PI7  Var_05    C48   C47  N46  C40   152.13  30.0  1
 PI7  Var_06    C16   C15  C14  C13    94.67  30.0  2
 PI7  Var_07    C26   N25  C22  C21  -178.39  30.0  3
 PI7  Var_08    O4    C3   C2   C1      2.26  30.0  3
 PI7  Var_09    H11   C1   C2   C3     57.22  30.0  3
 PI7  Var_10    H101  C10  C9   C6   -171.25  30.0  3
 PI7  Var_11    H111  C11  C9   C6    -68.21  30.0  3
 PI7  Var_12    H451  C45  C43  C42  -177.49  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
 PI7  chir_01  C6   N5   C7   C9   positiv
 PI7  chir_02  C13  N12  C14  C21  negativ
 PI7  chir_03  C21  O23  C13  C22  negativ
 PI7  chir_04  C26  N25  C27  C36  negativ
 PI7  chir_05  C39  N38  C40  C42  positiv
 PI7  chir_06  C42  C39  C43  C44  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
 PI7  plan-1  C27  0.020
 PI7  plan-1  C28  0.020
 PI7  plan-1  C29  0.020
 PI7  plan-1  C30  0.020
 PI7  plan-1  C31  0.020
 PI7  plan-1  C32  0.020
 PI7  plan-1  C33  0.020
 PI7  plan-1  O34  0.020
 PI7  plan-1  H29  0.020
 PI7  plan-1  H30  0.020
 PI7  plan-1  H31  0.020
 PI7  plan-1  H32  0.020
 PI7  plan-2  C14  0.020
 PI7  plan-2  C15  0.020
 PI7  plan-2  C16  0.020
 PI7  plan-2  C17  0.020
 PI7  plan-2  C18  0.020
 PI7  plan-2  C19  0.020
 PI7  plan-2  C20  0.020
 PI7  plan-2  O24  0.020
 PI7  plan-2  H16  0.020
 PI7  plan-2  H17  0.020
 PI7  plan-2  H18  0.020
 PI7  plan-2  H19  0.020
 PI7  plan-3  C2   0.020
 PI7  plan-3  C3   0.020
 PI7  plan-3  O4   0.020
 PI7  plan-3  N5   0.020
 PI7  plan-3  C6   0.020
 PI7  plan-3  H5   0.020
 PI7  plan-4  C6   0.020
 PI7  plan-4  C7   0.020
 PI7  plan-4  O8   0.020
 PI7  plan-4  N12  0.020
 PI7  plan-4  C13  0.020
 PI7  plan-4  H12  0.020
 PI7  plan-5  C26  0.020
 PI7  plan-5  C36  0.020
 PI7  plan-5  O37  0.020
 PI7  plan-5  N38  0.020
 PI7  plan-5  C39  0.020
 PI7  plan-5  H38  0.020
 PI7  plan-6  C39  0.020
 PI7  plan-6  C40  0.020
 PI7  plan-6  O41  0.020
 PI7  plan-6  N46  0.020
 PI7  plan-6  C47  0.020
 PI7  plan-6  H46  0.020

