# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 07:00:31 2020
#   Inital geometry file: a 210 line input string
#   Ligand name: tert-butyl [(2S,3R)-4-{[(8S,11S)-8-[(2S)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
#   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](Cc3ccccc3)NC(=O)OC(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
 PI6  PI6  'tert-butyl [(2S,3R)-4-{[(8S,11S)-8-[(2S)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate'  peptide  91  43  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PI6
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
 PI6  O1    O  O     0  -0.511   5.0703  -1.5537  -0.9914
 PI6  C     C  C     0   0.769   5.1659  -0.3480  -1.0805
 PI6  O2    O  O2    0  -0.507   6.2075   0.3155  -1.5854
 PI6  CT    C  CT    0   0.195   7.4296  -0.3401  -2.0070
 PI6  C1    C  CH3   0  -0.671   7.1788  -1.2675  -3.1903
 PI6  C2    C  CH3   0  -0.658   8.3086   0.8269  -2.4437
 PI6  C3    C  CH3   0  -0.669   8.0861  -1.0699  -0.8416
 PI6  N     N  NH1   0  -0.661   4.2041   0.5310  -0.7160
 PI6  CA    C  CH1   0  -0.086   3.0454   0.1612   0.0641
 PI6  C4    C  CH1   0   0.053   1.8077   0.8239  -0.5377
 PI6  OXT   O  OH1   0  -0.683   1.9670   2.2206  -0.5005
 PI6  CB    C  CH2   0  -0.539   3.2575   0.4988   1.5509
 PI6  CG    C  CR6   0   0.152   4.5011  -0.1388   2.1001
 PI6  CD1   C  CR16  0  -0.311   5.6989   0.5667   2.1672
 PI6  CD2   C  CR16  0  -0.294   4.4897  -1.4668   2.5195
 PI6  CE1   C  CR16  0  -0.233   6.8570  -0.0378   2.6384
 PI6  CE2   C  CR16  0  -0.241   5.6431  -2.0760   2.9915
 PI6  CZ    C  CR16  0  -0.271   6.8338  -1.3627   3.0501
 PI6  CM    C  CH2   0  -0.315   0.5101   0.4326   0.1674
 PI6  N1    N  NH1   0  -0.655  -0.5724   1.2128  -0.4001
 PI6  CA1   C  CH1   0  -0.203  -1.6783   1.5966   0.4470
 PI6  C5    C  C     0   0.564  -2.7007   0.5101   0.8341
 PI6  O     O  O     0  -0.491  -3.5938   0.7698   1.6296
 PI6  CB1   C  CH2   0  -0.484  -2.4104   2.8384  -0.1143
 PI6  CG1   C  C     0   0.094  -3.5976   2.5076  -0.9728
 PI6  CD11  C  C1    0  -0.297  -4.8602   2.9701  -0.6219
 PI6  CD21  C  C1    0  -0.300  -3.4968   1.6509  -2.0674
 PI6  CE11  C  C1    0  -0.312  -5.9991   2.5247  -1.2750
 PI6  CE21  C  C1    0  -0.297  -4.6267   1.1766  -2.7118
 PI6  CZ1   C  C     0   0.312  -5.8863   1.5756  -2.2813
 PI6  N2    N  NH1   0  -0.638  -2.5169  -0.6952   0.2783
 PI6  CA2   C  CH1   0  -0.161  -3.2488  -1.9246   0.5352
 PI6  C6    C  C     0   0.538  -4.6204  -1.9930  -0.1631
 PI6  O3    O  O     0  -0.499  -4.7953  -2.7865  -1.0784
 PI6  CB2   C  CH1   0  -0.258  -3.3388  -2.3560   2.0137
 PI6  CG11  C  CH2   0  -0.414  -1.9585  -2.5264   2.6689
 PI6  CG2   C  CH3   0  -0.674  -4.0939  -3.6854   2.0948
 PI6  CD12  C  CH3   0  -0.674  -1.2879  -1.2705   3.2147
 PI6  OH    O  O2    0  -0.506  -7.0055   0.9891  -2.7964
 PI6  N3    N  NH1   0  -0.611  -5.5934  -1.2181   0.3377
 PI6  CA3   C  CH2   0  -0.309  -7.0052  -1.4060   0.0581
 PI6  C7    C  CH2   0  -0.474  -7.6384  -0.3036  -0.7827
 PI6  C8    C  CH2   0  -0.196  -7.2075  -0.3218  -2.2522
 PI6  H11   H  HCH3  0   0.233   6.6567  -0.7446  -3.9931
 PI6  H12   H  HCH3  0   0.231   8.1353  -1.6107  -3.5868
 PI6  H13   H  HCH3  0   0.244   6.6005  -2.1452  -2.9120
 PI6  H21   H  HCH3  0   0.235   8.4798   1.5235  -1.6213
 PI6  H22   H  HCH3  0   0.228   9.2789   0.4593  -2.7767
 PI6  H23   H  HCH3  0   0.235   7.8578   1.3776  -3.2712
 PI6  H31   H  HCH3  0   0.245   7.5291  -1.9524  -0.5364
 PI6  H32   H  HCH3  0   0.229   9.0871  -1.3876  -1.1355
 PI6  H33   H  HCH3  0   0.238   8.1798  -0.4136   0.0242
 PI6  H     H  HNH1  0   0.388   4.4272   1.5131  -0.7670
 PI6  HA    H  HCH1  0   0.265   2.9156  -0.9182  -0.0360
 PI6  HC    H  HCH1  0   0.216   1.7384   0.4737  -1.5805
 PI6  HOR   H  HOH1  0   0.445   1.0750   2.5767  -0.6307
 PI6  HB2   H  HCH2  0   0.253   3.3071   1.5831   1.6712
 PI6  HB3   H  HCH2  0   0.248   2.3937   0.1564   2.1255
 PI6  HD1   H  HCR6  0   0.241   5.7267   1.6042   1.8550
 PI6  HD2   H  HCR6  0   0.239   3.5658  -2.0336   2.4797
 PI6  HE1   H  HCR6  0   0.249   7.7785   0.5291   2.6837
 PI6  HE2   H  HCR6  0   0.249   5.6118  -3.1085   3.3160
 PI6  HZ    H  HCR6  0   0.249   7.7357  -1.8351   3.4175
 PI6  HM2   H  HCH2  0   0.223   0.3740  -0.6550   0.1093
 PI6  HM3   H  HCH2  0   0.239   0.5741   0.6907   1.2262
 PI6  H1    H  HNH1  0   0.370  -0.8344   0.9060  -1.3272
 PI6  HA1   H  HCH1  0   0.285  -1.2325   1.8989   1.4002
 PI6  HB21  H  HCH2  0   0.260  -2.7423   3.4570   0.7192
 PI6  HB31  H  HCH2  0   0.263  -1.6677   3.4245  -0.6602
 PI6  HD11  H  H     0   0.249  -4.9630   3.6564   0.2100
 PI6  HD21  H  H     0   0.244  -2.5286   1.3156  -2.4179
 PI6  HE11  H  H     0   0.264  -6.9775   2.8693  -0.9638
 PI6  HE21  H  H     0   0.263  -4.5287   0.4692  -3.5265
 PI6  H2    H  HNH1  0   0.400  -1.8078  -0.7672  -0.4305
 PI6  HA2   H  HCH1  0   0.274  -2.6607  -2.6935   0.0304
 PI6  HB    H  HCH1  0   0.238  -3.9050  -1.6150   2.5836
 PI6  HG12  H  HCH2  0   0.228  -2.0886  -3.2158   3.5071
 PI6  HG13  H  HCH2  0   0.219  -1.2858  -3.0403   1.9740
 PI6  HG21  H  HCH3  0   0.223  -3.5924  -4.4645   1.5160
 PI6  HG22  H  HCH3  0   0.239  -4.1397  -4.0228   3.1305
 PI6  HG23  H  HCH3  0   0.239  -5.1218  -3.6127   1.7400
 PI6  HD12  H  HCH3  0   0.220  -0.8516  -0.6504   2.4354
 PI6  HD13  H  HCH3  0   0.223  -1.9930  -0.6542   3.7737
 PI6  HD14  H  HCH3  0   0.232  -0.4767  -1.5411   3.8919
 PI6  H3    H  HNH1  0   0.403  -5.3399  -0.5409   1.0430
 PI6  HA21  H  HCH2  0   0.247  -7.1349  -2.3776  -0.4175
 PI6  HA3   H  HCH2  0   0.254  -7.5261  -1.4547   1.0161
 PI6  H14   H  HCH2  0   0.245  -7.9762  -0.7840  -2.8716
 PI6  H24   H  HCH2  0   0.229  -6.2949  -0.9128  -2.3773
 PI6  H89   H  HCH2  0   0.246  -8.7239  -0.3984  -0.7094
 PI6  H99   H  HCH2  0   0.249  -7.3890   0.6531  -0.3212

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
 PI6  O1    C     double    1.213  0.020  1.213
 PI6  C     O2    single    1.334  0.020  1.334
 PI6  O2    CT    single    1.450  0.020  1.450
 PI6  CT    C1    single    1.524  0.020  1.524
 PI6  CT    C2    single    1.525  0.020  1.525
 PI6  CT    C3    single    1.524  0.020  1.524
 PI6  C1    H11   single    0.970  0.020  1.090
 PI6  C1    H12   single    0.970  0.020  1.090
 PI6  C1    H13   single    0.970  0.020  1.090
 PI6  C2    H21   single    0.970  0.020  1.090
 PI6  C2    H22   single    0.970  0.020  1.090
 PI6  C2    H23   single    0.970  0.020  1.090
 PI6  C3    H31   single    0.970  0.020  1.090
 PI6  C3    H32   single    0.970  0.020  1.090
 PI6  C3    H33   single    0.970  0.020  1.090
 PI6  N     CA    single    1.458  0.019  1.458
 PI6  N     H     single    0.860  0.020  0.860
 PI6  CA    C4    single    1.527  0.020  1.527
 PI6  CA    CB    single    1.521  0.033  1.521
 PI6  CA    HA    single    0.970  0.020  0.970
 PI6  C4    OXT   single    1.406  0.020  1.406
 PI6  C4    CM    single    1.528  0.020  1.528
 PI6  C4    HC    single    0.970  0.020  1.090
 PI6  OXT   HOR   single    0.850  0.020  0.980
 PI6  CB    CG    single    1.502  0.020  1.502
 PI6  CB    HB2   single    0.970  0.020  1.090
 PI6  CB    HB3   single    0.970  0.020  1.090
 PI6  CG    CD1   aromatic  1.392  0.020  1.392
 PI6  CG    CD2   aromatic  1.393  0.020  1.393
 PI6  CD1   CE1   aromatic  1.389  0.020  1.389
 PI6  CD1   HD1   single    0.930  0.020  1.080
 PI6  CD2   CE2   aromatic  1.387  0.020  1.387
 PI6  CD2   HD2   single    0.930  0.020  1.080
 PI6  CE1   CZ    aromatic  1.388  0.020  1.388
 PI6  CE1   HE1   single    0.930  0.020  1.080
 PI6  CE2   CZ    aromatic  1.389  0.020  1.389
 PI6  CE2   HE2   single    0.930  0.020  1.080
 PI6  CZ    HZ    single    0.930  0.020  1.080
 PI6  CM    HM2   single    0.970  0.020  1.090
 PI6  CM    HM3   single    0.970  0.020  1.090
 PI6  N1    CA1   single    1.445  0.020  1.445
 PI6  N1    H1    single    0.890  0.020  1.040
 PI6  CA1   C5    single    1.541  0.020  1.541
 PI6  CA1   CB1   single    1.547  0.020  1.547
 PI6  CA1   HA1   single    0.970  0.020  1.090
 PI6  C5    O     double    1.224  0.020  1.224
 PI6  CB1   CG1   single    1.502  0.020  1.502
 PI6  CB1   HB21  single    0.970  0.020  1.090
 PI6  CB1   HB31  single    0.970  0.020  1.090
 PI6  CG1   CD11  aromatic  1.390  0.020  1.390
 PI6  CG1   CD21  aromatic  1.394  0.020  1.394
 PI6  CD11  CE11  aromatic  1.386  0.020  1.386
 PI6  CD11  HD11  single    0.930  0.020  1.080
 PI6  CD21  CE21  aromatic  1.384  0.020  1.384
 PI6  CD21  HD21  single    0.930  0.020  1.080
 PI6  CE11  CZ1   aromatic  1.388  0.020  1.388
 PI6  CE11  HE11  single    0.930  0.020  1.080
 PI6  CE21  CZ1   aromatic  1.390  0.020  1.390
 PI6  CE21  HE21  single    0.930  0.020  1.080
 PI6  CZ1   OH    single    1.365  0.020  1.365
 PI6  N2    CA2   single    1.454  0.020  1.454
 PI6  N2    H2    single    0.860  0.020  1.020
 PI6  CA2   C6    single    1.541  0.020  1.541
 PI6  CA2   CB2   single    1.543  0.020  1.543
 PI6  CA2   HA2   single    0.970  0.020  1.090
 PI6  C6    O3    double    1.224  0.020  1.224
 PI6  CB2   CG11  single    1.537  0.020  1.537
 PI6  CB2   CG2   single    1.531  0.020  1.531
 PI6  CB2   HB    single    0.970  0.020  1.090
 PI6  CG11  CD12  single    1.525  0.020  1.525
 PI6  CG11  HG12  single    0.970  0.020  1.090
 PI6  CG11  HG13  single    0.970  0.020  1.090
 PI6  CG2   HG21  single    0.970  0.020  1.090
 PI6  CG2   HG22  single    0.970  0.020  1.090
 PI6  CG2   HG23  single    0.970  0.020  1.090
 PI6  CD12  HD12  single    0.970  0.020  1.090
 PI6  CD12  HD13  single    0.970  0.020  1.090
 PI6  CD12  HD14  single    0.970  0.020  1.090
 PI6  N3    CA3   single    1.451  0.020  1.451
 PI6  N3    H3    single    0.860  0.020  1.020
 PI6  CA3   C7    single    1.524  0.020  1.524
 PI6  CA3   HA21  single    0.970  0.020  1.090
 PI6  CA3   HA3   single    0.970  0.020  1.090
 PI6  C8    H14   single    0.970  0.020  1.090
 PI6  C8    H24   single    0.970  0.020  1.090
 PI6  C     N     single    1.353  0.020  1.353
 PI6  CM    N1    single    1.450  0.020  1.450
 PI6  C5    N2    single    1.340  0.020  1.340
 PI6  C6    N3    single    1.341  0.020  1.341
 PI6  C7    C8    single    1.532  0.020  1.532
 PI6  C7    H89   single    0.970  0.020  1.090
 PI6  C7    H99   single    0.970  0.020  1.090
 PI6  OH    C8    single    1.434  0.020  1.434

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
 PI6  N     C     O2    109.50  3.000
 PI6  N     C     O1    124.76  3.000
 PI6  O2    C     O1    125.71  3.000
 PI6  CT    O2    C     122.91  3.000
 PI6  C3    CT    C2    109.71  3.000
 PI6  C3    CT    C1    111.92  3.000
 PI6  C2    CT    C1    109.76  3.000
 PI6  C3    CT    O2    110.95  3.000
 PI6  C2    CT    O2    102.89  3.000
 PI6  C1    CT    O2    111.24  3.000
 PI6  H13   C1    H12   107.78  3.000
 PI6  H13   C1    H11   108.70  3.000
 PI6  H12   C1    H11   107.64  3.000
 PI6  H13   C1    CT    112.33  3.000
 PI6  H12   C1    CT    109.23  3.000
 PI6  H11   C1    CT    111.00  3.000
 PI6  H23   C2    H22   107.83  3.000
 PI6  H23   C2    H21   108.31  3.000
 PI6  H22   C2    H21   107.81  3.000
 PI6  H23   C2    CT    111.43  3.000
 PI6  H22   C2    CT    110.04  3.000
 PI6  H21   C2    CT    111.29  3.000
 PI6  H33   C3    H32   108.08  3.000
 PI6  H33   C3    H31   108.04  3.000
 PI6  H32   C3    H31   108.02  3.000
 PI6  H33   C3    CT    110.85  3.000
 PI6  H32   C3    CT    109.20  3.000
 PI6  H31   C3    CT    112.50  3.000
 PI6  H     N     CA    114.00  3.000
 PI6  H     N     C     117.51  3.000
 PI6  CA    N     C     111.00  2.800
 PI6  HA    CA    CB    109.00  3.000
 PI6  HA    CA    C4    107.25  3.000
 PI6  CB    CA    C4    113.39  3.000
 PI6  HA    CA    N     110.00  3.000
 PI6  CB    CA    N     110.40  1.500
 PI6  C4    CA    N     109.03  3.000
 PI6  HC    C4    CM    107.57  3.000
 PI6  HC    C4    OXT   110.34  3.000
 PI6  CM    C4    OXT   109.78  3.000
 PI6  HC    C4    CA    106.61  3.000
 PI6  CM    C4    CA    113.29  3.000
 PI6  OXT   C4    CA    109.19  3.000
 PI6  HOR   OXT   C4    104.90  3.000
 PI6  HB3   CB    HB2   106.81  3.000
 PI6  HB3   CB    CG    109.23  3.000
 PI6  HB2   CB    CG    110.10  3.000
 PI6  HB3   CB    CA    109.29  3.000
 PI6  HB2   CB    CA    109.29  3.000
 PI6  CG    CB    CA    111.98  3.000
 PI6  CD2   CG    CD1   118.41  3.000
 PI6  CD2   CG    CB    120.55  3.000
 PI6  CD1   CG    CB    121.01  3.000
 PI6  HD1   CD1   CE1   119.54  3.000
 PI6  HD1   CD1   CG    119.57  3.000
 PI6  CE1   CD1   CG    120.89  3.000
 PI6  HD2   CD2   CE2   119.43  3.000
 PI6  HD2   CD2   CG    119.61  3.000
 PI6  CE2   CD2   CG    120.96  3.000
 PI6  HE1   CE1   CZ    120.11  3.000
 PI6  HE1   CE1   CD1   119.73  3.000
 PI6  CZ    CE1   CD1   120.15  3.000
 PI6  HE2   CE2   CZ    120.12  3.000
 PI6  HE2   CE2   CD2   119.78  3.000
 PI6  CZ    CE2   CD2   120.10  3.000
 PI6  HZ    CZ    CE2   120.29  3.000
 PI6  HZ    CZ    CE1   120.23  3.000
 PI6  CE2   CZ    CE1   119.48  3.000
 PI6  HM3   CM    HM2   107.03  3.000
 PI6  HM3   CM    N1    107.22  3.000
 PI6  HM2   CM    N1    114.82  3.000
 PI6  N1    CM    C4    108.40  3.000
 PI6  HM3   CM    C4    109.71  3.000
 PI6  HM2   CM    C4    109.56  3.000
 PI6  H1    N1    CA1   114.82  3.000
 PI6  H1    N1    CM    112.90  3.000
 PI6  CA1   N1    CM    119.01  3.000
 PI6  HA1   CA1   CB1   106.67  3.000
 PI6  HA1   CA1   C5    104.24  3.000
 PI6  CB1   CA1   C5    110.07  3.000
 PI6  HA1   CA1   N1    105.79  3.000
 PI6  CB1   CA1   N1    111.27  3.000
 PI6  C5    CA1   N1    117.88  3.000
 PI6  N2    C5    O     124.09  3.000
 PI6  N2    C5    CA1   116.04  3.000
 PI6  O     C5    CA1   119.85  3.000
 PI6  HB31  CB1   HB21  106.55  3.000
 PI6  HB31  CB1   CG1   111.72  3.000
 PI6  HB21  CB1   CG1   108.75  3.000
 PI6  HB31  CB1   CA1   106.87  3.000
 PI6  HB21  CB1   CA1   108.80  3.000
 PI6  CG1   CB1   CA1   113.87  3.000
 PI6  CD21  CG1   CD11  117.95  3.000
 PI6  CD21  CG1   CB1   121.81  3.000
 PI6  CD11  CG1   CB1   120.03  3.000
 PI6  HD11  CD11  CE11  119.16  3.000
 PI6  HD11  CD11  CG1   119.41  3.000
 PI6  CE11  CD11  CG1   121.36  3.000
 PI6  HD21  CD21  CE21  118.23  3.000
 PI6  HD21  CD21  CG1   120.61  3.000
 PI6  CE21  CD21  CG1   121.14  3.000
 PI6  HE11  CE11  CZ1   119.96  3.000
 PI6  HE11  CE11  CD11  120.30  3.000
 PI6  CZ1   CE11  CD11  119.64  3.000
 PI6  HE21  CE21  CZ1   120.15  3.000
 PI6  HE21  CE21  CD21  119.99  3.000
 PI6  CZ1   CE21  CD21  119.82  3.000
 PI6  OH    CZ1   CE21  120.21  3.000
 PI6  OH    CZ1   CE11  120.06  3.000
 PI6  CE21  CZ1   CE11  119.65  3.000
 PI6  H2    N2    CA2   114.78  3.000
 PI6  H2    N2    C5    116.98  3.000
 PI6  CA2   N2    C5    128.20  3.000
 PI6  HA2   CA2   CB2   106.12  3.000
 PI6  HA2   CA2   C6    103.81  3.000
 PI6  CB2   CA2   C6    111.71  3.000
 PI6  HA2   CA2   N2    104.05  3.000
 PI6  CB2   CA2   N2    115.80  3.000
 PI6  C6    CA2   N2    113.93  3.000
 PI6  N3    C6    O3    123.39  3.000
 PI6  N3    C6    CA2   116.81  3.000
 PI6  O3    C6    CA2   119.66  3.000
 PI6  HB    CB2   CG2   107.79  3.000
 PI6  HB    CB2   CG11  108.54  3.000
 PI6  CG2   CB2   CG11  108.90  3.000
 PI6  HB    CB2   CA2   109.91  3.000
 PI6  CG2   CB2   CA2   108.81  3.000
 PI6  CG11  CB2   CA2   112.77  3.000
 PI6  HG13  CG11  HG12  105.29  3.000
 PI6  HG13  CG11  CD12  110.09  3.000
 PI6  HG12  CG11  CD12  107.30  3.000
 PI6  HG13  CG11  CB2   109.46  3.000
 PI6  HG12  CG11  CB2   106.85  3.000
 PI6  CD12  CG11  CB2   117.14  3.000
 PI6  HG23  CG2   HG22  106.87  3.000
 PI6  HG23  CG2   HG21  107.94  3.000
 PI6  HG22  CG2   HG21  107.57  3.000
 PI6  HG23  CG2   CB2   112.96  3.000
 PI6  HG22  CG2   CB2   109.87  3.000
 PI6  HG21  CG2   CB2   111.40  3.000
 PI6  HD14  CD12  HD13  107.62  3.000
 PI6  HD14  CD12  HD12  106.74  3.000
 PI6  HD13  CD12  HD12  107.73  3.000
 PI6  HD14  CD12  CG11  110.18  3.000
 PI6  HD13  CD12  CG11  111.39  3.000
 PI6  HD12  CD12  CG11  112.93  3.000
 PI6  C8    OH    CZ1   111.42  3.000
 PI6  H3    N3    CA3   117.74  3.000
 PI6  H3    N3    C6    117.78  3.000
 PI6  CA3   N3    C6    123.99  3.000
 PI6  HA3   CA3   HA21  106.65  3.000
 PI6  HA3   CA3   C7    108.55  3.000
 PI6  HA21  CA3   C7    110.78  3.000
 PI6  HA3   CA3   N3    107.51  3.000
 PI6  HA21  CA3   N3    108.38  3.000
 PI6  C7    CA3   N3    114.63  3.000
 PI6  H99   C7    H89   105.95  3.000
 PI6  H99   C7    C8    110.60  3.000
 PI6  H89   C7    C8    110.06  3.000
 PI6  H99   C7    CA3   107.82  3.000
 PI6  H89   C7    CA3   108.25  3.000
 PI6  C8    C7    CA3   113.82  3.000
 PI6  H24   C8    H14   107.10  3.000
 PI6  H24   C8    C7    110.53  3.000
 PI6  H14   C8    C7    110.60  3.000
 PI6  C7    C8    OH    113.14  3.000
 PI6  H24   C8    OH    109.45  3.000
 PI6  H14   C8    OH    105.75  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
 PI6  CONST_01  CZ    CE1   CD1   CG       0.00   0.0  0
 PI6  CONST_02  CZ    CE2   CD2   CG       0.00   0.0  0
 PI6  CONST_03  CE2   CD2   CG    CD1      0.00   0.0  0
 PI6  CONST_04  CE2   CZ    CE1   CD1      0.00   0.0  0
 PI6  CONST_05  CE1   CD1   CG    CD2      0.00   0.0  0
 PI6  CONST_06  CE1   CZ    CE2   CD2      0.00   0.0  0
 PI6  CONST_07  CZ1   CE11  CD11  CG1      0.00   0.0  0
 PI6  CONST_08  CZ1   CE21  CD21  CG1      0.00   0.0  0
 PI6  CONST_09  CE21  CD21  CG1   CD11     0.00   0.0  0
 PI6  CONST_10  CE21  CZ1   CE11  CD11     0.00   0.0  0
 PI6  CONST_11  CE11  CD11  CG1   CD21     0.00   0.0  0
 PI6  CONST_12  CE11  CZ1   CE21  CD21     0.00   0.0  0
 PI6  CONST_13  CA2   N2    C5    CA1    180.00   0.0  0
 PI6  CONST_15  CE1   CD1   CG    CB     180.00   0.0  0
 PI6  CONST_16  CE2   CD2   CG    CB     180.00   0.0  0
 PI6  CONST_17  CA2   N2    C5    O        0.00   0.0  0
 PI6  CONST_18  CA3   N3    C6    O3       0.00   0.0  0
 PI6  CONST_19  HE1   CE1   CD1   CG     180.00   0.0  0
 PI6  CONST_20  HE2   CE2   CD2   CG     180.00   0.0  0
 PI6  CONST_21  HD2   CD2   CG    CD1    180.00   0.0  0
 PI6  CONST_22  HZ    CZ    CE1   CD1    180.00   0.0  0
 PI6  CONST_23  HD1   CD1   CG    CD2    180.00   0.0  0
 PI6  CONST_24  HD11  CD11  CG1   CB1      0.00   0.0  0
 PI6  CONST_25  HD21  CD21  CG1   CB1      0.00   0.0  0
 PI6  CONST_26  HE11  CE11  CD11  CG1    180.00   0.0  0
 PI6  CONST_27  HE21  CE21  CD21  CG1    180.00   0.0  0
 PI6  CONST_28  H2    N2    C5    CA1      0.00   0.0  0
 PI6  CONST_29  H3    N3    C6    CA2      0.00   0.0  0
 PI6  Var_01    CD11  CG1   CB1   CA1    120.60  30.0  1
 PI6  Var_02    C7    C8    OH    CZ1     70.90  30.0  1
 PI6  Var_03    C7    CA3   N3    C6    -111.84  30.0  1
 PI6  Var_04    CA3   C7    C8    OH    -140.97  30.0  1
 PI6  Var_05    C8    C7    CA3   N3      72.10  30.0  1
 PI6  Var_06    CD1   CG    CB    CA      96.03  30.0  2
 PI6  Var_07    CA1   N1    CM    C4    -147.45  30.0  3
 PI6  Var_08    CA    N     C     O1      12.46  30.0  2
 PI6  Var_09    C1    CT    O2    C       64.73  30.0  3
 PI6  Var_10    N     C     O2    CT     176.86  30.0  1
 PI6  Var_11    H11   C1    CT    O2      51.97  30.0  3
 PI6  Var_12    H21   C2    CT    O2      59.82  30.0  3
 PI6  Var_13    H31   C3    CT    O2      70.84  30.0  3
 PI6  Var_14    HD12  CD12  CG11  CB2    -76.88  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
 PI6  chir_01  CA   N    C4    CB   positiv
 PI6  chir_02  C4   OXT  CA    CM   negativ
 PI6  chir_03  CA1  N1   CB1   C5   negativ
 PI6  chir_04  CA2  N2   C6    CB2  positiv
 PI6  chir_05  CB2  CA2  CG11  CG2  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
 PI6  plan-1  CB1   0.020
 PI6  plan-1  CG1   0.020
 PI6  plan-1  CD11  0.020
 PI6  plan-1  CD21  0.020
 PI6  plan-1  CE11  0.020
 PI6  plan-1  CE21  0.020
 PI6  plan-1  CZ1   0.020
 PI6  plan-1  OH    0.020
 PI6  plan-1  HD11  0.020
 PI6  plan-1  HD21  0.020
 PI6  plan-1  HE11  0.020
 PI6  plan-1  HE21  0.020
 PI6  plan-2  CB    0.020
 PI6  plan-2  CG    0.020
 PI6  plan-2  CD1   0.020
 PI6  plan-2  CD2   0.020
 PI6  plan-2  CE1   0.020
 PI6  plan-2  CE2   0.020
 PI6  plan-2  CZ    0.020
 PI6  plan-2  HD1   0.020
 PI6  plan-2  HD2   0.020
 PI6  plan-2  HE1   0.020
 PI6  plan-2  HE2   0.020
 PI6  plan-2  HZ    0.020
 PI6  plan-3  CA1   0.020
 PI6  plan-3  C5    0.020
 PI6  plan-3  O     0.020
 PI6  plan-3  N2    0.020
 PI6  plan-3  CA2   0.020
 PI6  plan-3  H2    0.020
 PI6  plan-4  CA2   0.020
 PI6  plan-4  C6    0.020
 PI6  plan-4  O3    0.020
 PI6  plan-4  N3    0.020
 PI6  plan-4  CA3   0.020
 PI6  plan-4  H3    0.020
 PI6  plan-5  O1    0.020
 PI6  plan-5  C     0.020
 PI6  plan-5  O2    0.020
 PI6  plan-5  N     0.020

