# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 00:08:27 2022
#   Inital geometry file: a 189 line input string
#   Ligand name: (2S)-1-{(2R)-2-[(8S,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-N-tert-butylpiperidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@@H]2Cc3ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N2)cc3
#
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
 PI4  PI4  (2S)-1-{(2R)-2-[(8S,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-N-tert-butylpiperidine-2-carboxamide  ligand  82  39  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PI4
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
 PI4  C1    C  CH2   0  -0.447   1.5055  -0.3568   6.2159
 PI4  C2    C  C     0   0.575   1.6569  -0.4646   3.6460
 PI4  O3    O  O     0  -0.475   1.9096   0.7228   3.5555
 PI4  C4    C  CH2   0  -0.600   1.6483  -1.2136   4.9653
 PI4  N5    N  NH1   0  -0.631   1.4245  -1.2644   2.5805
 PI4  C6    C  CH1   0  -0.225   1.2812  -0.8113   1.2198
 PI4  C7    C  C     0   0.601  -0.1366  -1.1428   0.7617
 PI4  O8    O  O     0  -0.488  -0.5723  -2.2753   0.9020
 PI4  C9    C  CH2   0  -0.573   2.2788  -1.5112   0.2987
 PI4  C10   C  C     0   0.532   3.7053  -1.1279   0.6418
 PI4  O11   O  O     0  -0.480   4.0253   0.0373   0.8200
 PI4  N12   N  NH2   0  -0.801   4.5699  -2.1487   0.7040
 PI4  N13   N  NH1   0  -0.635  -0.8227  -0.1378   0.1975
 PI4  C14   C  CH1   0  -0.127  -2.2402  -0.2165  -0.0915
 PI4  C15   C  CH2   0  -0.510  -3.0371   0.7294   0.8342
 PI4  C16   C  C     0   0.104  -2.4261   0.8266   2.2046
 PI4  C17   C  C1    0  -0.275  -2.3493  -0.2683   3.0576
 PI4  C18   C  C1    0  -0.363  -1.6745  -0.2066   4.2712
 PI4  C19   C  C1    0  -0.306  -1.8239   2.0102   2.6255
 PI4  C20   C  C1    0  -0.326  -1.1562   2.0939   3.8331
 PI4  C21   C  C     0   0.387  -1.0591   0.9794   4.6635
 PI4  O22   O  O2    0  -0.490  -0.3930   1.1698   5.8218
 PI4  C23   C  CH2   0  -0.206   0.1005   0.0875   6.5945
 PI4  C24   C  CH1   0   0.053  -2.5047   0.0756  -1.5753
 PI4  O25   O  OH1   0  -0.659  -3.8888   0.0759  -1.8411
 PI4  C26   C  CH2   0  -0.323  -1.7466  -0.8853  -2.4865
 PI4  N27   N  NT    0  -0.415  -1.8745  -0.5284  -3.8934
 PI4  C28   C  CH1   0  -0.172  -0.6003  -0.2672  -4.5348
 PI4  C29   C  CH2   0  -0.435  -0.7947   0.1896  -5.9844
 PI4  C30   C  CH2   0  -0.445  -1.6366  -0.7979  -6.7768
 PI4  C31   C  CH2   0  -0.437  -2.9526  -1.0358  -6.0522
 PI4  C32   C  CH2   0  -0.286  -2.6869  -1.4854  -4.6272
 PI4  C33   C  C     0   0.554   0.1367   0.8589  -3.8057
 PI4  O34   O  O     0  -0.493  -0.4274   1.9090  -3.5320
 PI4  C35   C  CT    0   0.099   2.4244   1.5638  -3.0498
 PI4  C36   C  CH3   0  -0.678   3.7537   0.8138  -3.0000
 PI4  C37   C  CH3   0  -0.651   2.0588   2.0362  -1.6424
 PI4  C38   C  CH3   0  -0.645   2.5546   2.7563  -4.0000
 PI4  N39   N  NH1   0  -0.648   1.4303   0.6073  -3.5544
 PI4  H11   H  HCH2  0   0.241   2.1631   0.5131   6.1616
 PI4  H12   H  HCH2  0   0.245   1.8629  -0.9508   7.0606
 PI4  H41   H  HCH2  0   0.287   2.6027  -1.7484   5.0166
 PI4  H42   H  HCH2  0   0.255   0.8815  -1.9939   4.9497
 PI4  HN5   H  HNH1  0   0.395   1.1671  -2.2233   2.7579
 PI4  H6    H  HCH1  0   0.278   1.4612   0.2642   1.2103
 PI4  H91   H  HCH2  0   0.276   2.1297  -2.5919   0.3413
 PI4  H92   H  HCH2  0   0.273   2.0966  -1.2122  -0.7394
 PI4  H121  H  HNH2  0   0.401   5.5464  -1.9829   0.8878
 PI4  H122  H  HNH2  0   0.409   4.2773  -3.1015   0.5771
 PI4  H13   H  HNH1  0   0.390  -0.4019   0.7786   0.1946
 PI4  H14   H  HCH1  0   0.258  -2.5393  -1.2453   0.1223
 PI4  H151  H  HCH2  0   0.244  -3.0740   1.7279   0.3892
 PI4  H152  H  HCH2  0   0.258  -4.0681   0.3763   0.8865
 PI4  H17   H  H     0   0.246  -2.8070  -1.2081   2.7699
 PI4  H18   H  H     0   0.265  -1.6450  -1.0927   4.8909
 PI4  H19   H  H     0   0.245  -1.8638   2.8855   1.9869
 PI4  H20   H  H     0   0.250  -0.6862   3.0222   4.1335
 PI4  H231  H  HCH2  0   0.250   0.1238   0.4647   7.6176
 PI4  H232  H  HCH2  0   0.225  -0.5866  -0.7631   6.5934
 PI4  H24   H  HCH1  0   0.232  -2.1631   1.0920  -1.7932
 PI4  H25   H  HOH1  0   0.442  -4.2346  -0.8067  -1.6685
 PI4  H261  H  HCH2  0   0.234  -2.1075  -1.9086  -2.3126
 PI4  H262  H  HCH2  0   0.236  -0.6947  -0.9032  -2.1879
 PI4  H28   H  HCH1  0   0.215   0.0334  -1.1738  -4.5415
 PI4  H291  H  HCH2  0   0.227  -1.2918   1.1631  -5.9780
 PI4  H292  H  HCH2  0   0.240   0.1848   0.3290  -6.4478
 PI4  H301  H  HCH2  0   0.237  -1.8075  -0.4185  -7.7864
 PI4  H302  H  HCH2  0   0.215  -1.1000  -1.7465  -6.8818
 PI4  H311  H  HCH2  0   0.217  -3.5434  -0.1149  -6.0412
 PI4  H312  H  HCH2  0   0.232  -3.5493  -1.7946  -6.5631
 PI4  H321  H  HCH2  0   0.234  -3.6317  -1.6085  -4.0958
 PI4  H322  H  HCH2  0   0.186  -2.2105  -2.4818  -4.6537
 PI4  H361  H  HCH3  0   0.243   4.5387   1.4666  -2.6199
 PI4  H362  H  HCH3  0   0.235   3.6982  -0.0535  -2.3383
 PI4  H363  H  HCH3  0   0.239   4.0535   0.4684  -3.9914
 PI4  H371  H  HCH3  0   0.224   2.0579   1.2007  -0.9425
 PI4  H372  H  HCH3  0   0.229   2.7980   2.7546  -1.2863
 PI4  H373  H  HCH3  0   0.242   1.0839   2.5185  -1.6192
 PI4  H381  H  HCH3  0   0.227   2.7736   2.4195  -5.0145
 PI4  H382  H  HCH3  0   0.240   1.6455   3.3540  -4.0227
 PI4  H383  H  HCH3  0   0.227   3.3725   3.4017  -3.6767
 PI4  H39   H  HNH1  0   0.400   1.7819  -0.2875  -3.8593

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
 PI4  C1   C4    single    1.523  0.020  1.523
 PI4  C1   C23   single    1.521  0.020  1.521
 PI4  C1   H11   single    0.970  0.020  1.090
 PI4  C1   H12   single    0.970  0.020  1.090
 PI4  C2   O3    double    1.217  0.020  1.217
 PI4  C2   C4    single    1.517  0.020  1.517
 PI4  C2   N5    single    1.352  0.020  1.352
 PI4  C4   H41   single    0.970  0.020  1.090
 PI4  C4   H42   single    0.970  0.020  1.090
 PI4  N5   C6    single    1.441  0.020  1.441
 PI4  N5   HN5   single    0.860  0.020  1.020
 PI4  C6   C7    single    1.526  0.020  1.526
 PI4  C6   C9    single    1.528  0.020  1.528
 PI4  C6   H6    single    0.970  0.020  1.090
 PI4  C7   O8    double    1.221  0.020  1.221
 PI4  C7   N13   single    1.341  0.020  1.341
 PI4  C9   C10   single    1.516  0.020  1.516
 PI4  C9   H91   single    0.970  0.020  1.090
 PI4  C9   H92   single    0.970  0.020  1.090
 PI4  C10  O11   double    1.221  0.020  1.221
 PI4  C10  N12   single    1.339  0.020  1.339
 PI4  N12  H121  single    0.860  0.020  1.020
 PI4  N12  H122  single    0.860  0.020  1.020
 PI4  N13  C14   single    1.449  0.020  1.449
 PI4  N13  H13   single    0.860  0.020  1.020
 PI4  C14  C15   single    1.545  0.020  1.545
 PI4  C14  C24   single    1.535  0.020  1.535
 PI4  C14  H14   single    0.970  0.020  1.090
 PI4  C15  C16   single    1.504  0.020  1.504
 PI4  C15  H151  single    0.970  0.020  1.090
 PI4  C15  H152  single    0.970  0.020  1.090
 PI4  C16  C17   aromatic  1.390  0.020  1.390
 PI4  C16  C19   aromatic  1.393  0.020  1.393
 PI4  C17  C18   aromatic  1.390  0.020  1.390
 PI4  C17  H17   single    0.930  0.020  1.080
 PI4  C18  C21   aromatic  1.393  0.020  1.393
 PI4  C18  H18   single    0.930  0.020  1.080
 PI4  C19  C20   aromatic  1.382  0.020  1.382
 PI4  C19  H19   single    0.930  0.020  1.080
 PI4  C20  C21   aromatic  1.393  0.020  1.393
 PI4  C20  H20   single    0.930  0.020  1.080
 PI4  C21  O22   single    1.350  0.020  1.350
 PI4  O22  C23   single    1.418  0.020  1.418
 PI4  C23  H231  single    0.970  0.020  1.090
 PI4  C23  H232  single    0.970  0.020  1.090
 PI4  C24  O25   single    1.409  0.020  1.409
 PI4  C24  C26   single    1.526  0.020  1.526
 PI4  C24  H24   single    0.970  0.020  1.090
 PI4  O25  H25   single    0.850  0.020  0.980
 PI4  C26  N27   single    1.457  0.020  1.457
 PI4  C26  H261  single    0.970  0.020  1.090
 PI4  C26  H262  single    0.970  0.020  1.090
 PI4  N27  C28   single    1.450  0.020  1.450
 PI4  N27  C32   single    1.454  0.020  1.454
 PI4  C28  C29   single    1.532  0.020  1.532
 PI4  C28  C33   single    1.531  0.020  1.531
 PI4  C28  H28   single    0.970  0.020  1.090
 PI4  C29  C30   single    1.520  0.020  1.520
 PI4  C29  H291  single    0.970  0.020  1.090
 PI4  C29  H292  single    0.970  0.020  1.090
 PI4  C30  C31   single    1.521  0.020  1.521
 PI4  C30  H301  single    0.970  0.020  1.090
 PI4  C30  H302  single    0.970  0.020  1.090
 PI4  C31  C32   single    1.518  0.020  1.518
 PI4  C31  H311  single    0.970  0.020  1.090
 PI4  C31  H312  single    0.970  0.020  1.090
 PI4  C32  H321  single    0.970  0.020  1.090
 PI4  C32  H322  single    0.970  0.020  1.090
 PI4  C33  O34   double    1.223  0.020  1.223
 PI4  C33  N39   single    1.342  0.020  1.342
 PI4  C35  C36   single    1.527  0.020  1.527
 PI4  C35  C37   single    1.529  0.020  1.529
 PI4  C35  C38   single    1.530  0.020  1.530
 PI4  C35  N39   single    1.469  0.020  1.469
 PI4  C36  H361  single    0.970  0.020  1.090
 PI4  C36  H362  single    0.970  0.020  1.090
 PI4  C36  H363  single    0.970  0.020  1.090
 PI4  C37  H371  single    0.970  0.020  1.090
 PI4  C37  H372  single    0.970  0.020  1.090
 PI4  C37  H373  single    0.970  0.020  1.090
 PI4  C38  H381  single    0.970  0.020  1.090
 PI4  C38  H382  single    0.970  0.020  1.090
 PI4  C38  H383  single    0.970  0.020  1.090
 PI4  N39  H39   single    0.860  0.020  1.020

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
 PI4  H12   C1   H11   105.93  3.000
 PI4  H12   C1   C23   105.58  3.000
 PI4  H11   C1   C23   109.62  3.000
 PI4  H12   C1   C4    107.36  3.000
 PI4  H11   C1   C4    110.55  3.000
 PI4  C23   C1   C4    117.09  3.000
 PI4  N5    C2   C4    113.09  3.000
 PI4  N5    C2   O3    123.64  3.000
 PI4  C4    C2   O3    123.19  3.000
 PI4  H42   C4   H41   105.26  3.000
 PI4  H42   C4   C2    110.10  3.000
 PI4  H41   C4   C2    106.08  3.000
 PI4  H42   C4   C1    110.32  3.000
 PI4  H41   C4   C1    108.54  3.000
 PI4  C2    C4   C1    115.91  3.000
 PI4  HN5   N5   C6    116.08  3.000
 PI4  HN5   N5   C2    117.88  3.000
 PI4  C6    N5   C2    125.09  3.000
 PI4  H6    C6   C9    109.80  3.000
 PI4  H6    C6   C7    111.40  3.000
 PI4  C9    C6   C7    109.03  3.000
 PI4  H6    C6   N5    107.57  3.000
 PI4  C9    C6   N5    111.12  3.000
 PI4  C7    C6   N5    107.90  3.000
 PI4  N13   C7   O8    124.09  3.000
 PI4  N13   C7   C6    116.02  3.000
 PI4  O8    C7   C6    119.88  3.000
 PI4  H92   C9   H91   106.53  3.000
 PI4  H92   C9   C10   107.57  3.000
 PI4  H91   C9   C10   111.70  3.000
 PI4  H92   C9   C6    109.74  3.000
 PI4  H91   C9   C6    109.93  3.000
 PI4  C10   C9   C6    111.23  3.000
 PI4  N12   C10  O11   123.45  3.000
 PI4  N12   C10  C9    115.16  3.000
 PI4  O11   C10  C9    121.37  3.000
 PI4  H122  N12  H121  117.48  3.000
 PI4  H122  N12  C10   121.93  3.000
 PI4  H121  N12  C10   120.59  3.000
 PI4  H13   N13  C14   117.20  3.000
 PI4  H13   N13  C7    117.95  3.000
 PI4  C14   N13  C7    122.94  3.000
 PI4  H14   C14  C24   108.74  3.000
 PI4  H14   C14  C15   108.55  3.000
 PI4  C24   C14  C15   111.95  3.000
 PI4  H14   C14  N13   106.26  3.000
 PI4  C24   C14  N13   110.55  3.000
 PI4  C15   C14  N13   110.60  3.000
 PI4  H152  C15  H151  106.44  3.000
 PI4  H152  C15  C16   111.18  3.000
 PI4  H151  C15  C16   109.00  3.000
 PI4  H152  C15  C14   108.54  3.000
 PI4  H151  C15  C14   109.42  3.000
 PI4  C16   C15  C14   112.09  3.000
 PI4  C19   C16  C17   117.38  3.000
 PI4  C19   C16  C15   120.40  3.000
 PI4  C17   C16  C15   122.06  3.000
 PI4  H17   C17  C18   118.37  3.000
 PI4  H17   C17  C16   119.77  3.000
 PI4  C18   C17  C16   121.85  3.000
 PI4  H18   C18  C21   121.61  3.000
 PI4  H18   C18  C17   118.50  3.000
 PI4  C21   C18  C17   119.89  3.000
 PI4  H19   C19  C20   118.92  3.000
 PI4  H19   C19  C16   119.47  3.000
 PI4  C20   C19  C16   121.61  3.000
 PI4  H20   C20  C21   119.34  3.000
 PI4  H20   C20  C19   120.25  3.000
 PI4  C21   C20  C19   120.39  3.000
 PI4  O22   C21  C20   115.67  3.000
 PI4  O22   C21  C18   125.45  3.000
 PI4  C20   C21  C18   118.85  3.000
 PI4  C23   O22  C21   122.12  3.000
 PI4  H232  C23  H231  106.46  3.000
 PI4  H232  C23  O22   111.99  3.000
 PI4  H231  C23  O22   104.76  3.000
 PI4  H232  C23  C1    110.66  3.000
 PI4  H231  C23  C1    108.34  3.000
 PI4  O22   C23  C1    114.12  3.000
 PI4  H24   C24  C26   108.11  3.000
 PI4  H24   C24  O25   105.60  3.000
 PI4  C26   C24  O25   112.05  3.000
 PI4  H24   C24  C14   108.39  3.000
 PI4  C26   C24  C14   111.82  3.000
 PI4  O25   C24  C14   110.58  3.000
 PI4  H25   O25  C24   108.57  3.000
 PI4  H262  C26  H261  104.91  3.000
 PI4  H262  C26  N27   110.62  3.000
 PI4  H261  C26  N27   110.61  3.000
 PI4  H262  C26  C24   108.97  3.000
 PI4  H261  C26  C24   109.19  3.000
 PI4  N27   C26  C24   112.26  3.000
 PI4  C32   N27  C28   112.73  3.000
 PI4  C32   N27  C26   112.03  3.000
 PI4  C28   N27  C26   113.20  3.000
 PI4  H28   C28  C33   109.27  3.000
 PI4  H28   C28  C29   108.14  3.000
 PI4  C33   C28  C29   107.01  3.000
 PI4  H28   C28  N27   111.00  3.000
 PI4  C33   C28  N27   110.18  3.000
 PI4  C29   C28  N27   111.14  3.000
 PI4  H292  C29  H291  107.25  3.000
 PI4  H292  C29  C30   111.00  3.000
 PI4  H291  C29  C30   109.25  3.000
 PI4  H292  C29  C28   109.00  3.000
 PI4  H291  C29  C28   108.52  3.000
 PI4  C30   C29  C28   111.70  3.000
 PI4  H302  C30  H301  106.80  3.000
 PI4  H302  C30  C31   109.52  3.000
 PI4  H301  C30  C31   111.07  3.000
 PI4  H302  C30  C29   109.95  3.000
 PI4  H301  C30  C29   110.05  3.000
 PI4  C31   C30  C29   109.41  3.000
 PI4  H312  C31  H311  107.12  3.000
 PI4  H312  C31  C32   109.22  3.000
 PI4  H311  C31  C32   109.54  3.000
 PI4  H312  C31  C30   111.01  3.000
 PI4  H311  C31  C30   109.89  3.000
 PI4  C32   C31  C30   110.01  3.000
 PI4  H322  C32  H321  106.46  3.000
 PI4  H322  C32  C31   108.67  3.000
 PI4  H321  C32  C31   109.83  3.000
 PI4  H322  C32  N27   111.39  3.000
 PI4  H321  C32  N27   108.20  3.000
 PI4  C31   C32  N27   112.13  3.000
 PI4  N39   C33  O34   124.32  3.000
 PI4  N39   C33  C28   114.55  3.000
 PI4  O34   C33  C28   121.08  3.000
 PI4  N39   C35  C38   110.59  3.000
 PI4  N39   C35  C37   110.83  3.000
 PI4  C38   C35  C37   110.55  3.000
 PI4  N39   C35  C36   106.29  3.000
 PI4  C38   C35  C36   109.21  3.000
 PI4  C37   C35  C36   109.26  3.000
 PI4  H363  C36  H362  108.23  3.000
 PI4  H363  C36  H361  107.96  3.000
 PI4  H362  C36  H361  107.52  3.000
 PI4  H363  C36  C35   111.40  3.000
 PI4  H362  C36  C35   111.44  3.000
 PI4  H361  C36  C35   110.14  3.000
 PI4  H373  C37  H372  107.97  3.000
 PI4  H373  C37  H371  108.99  3.000
 PI4  H372  C37  H371  107.20  3.000
 PI4  H373  C37  C35   111.77  3.000
 PI4  H372  C37  C35   110.00  3.000
 PI4  H371  C37  C35   110.76  3.000
 PI4  H383  C38  H382  107.92  3.000
 PI4  H383  C38  H381  107.92  3.000
 PI4  H382  C38  H381  108.53  3.000
 PI4  H383  C38  C35   109.93  3.000
 PI4  H382  C38  C35   111.71  3.000
 PI4  H381  C38  C35   110.72  3.000
 PI4  H39   N39  C35   116.46  3.000
 PI4  H39   N39  C33   116.48  3.000
 PI4  C35   N39  C33   126.50  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
 PI4  CONST_01  C21   C18  C17  C16     0.00   0.0  0
 PI4  CONST_02  C21   C20  C19  C16     0.00   0.0  0
 PI4  CONST_03  C20   C19  C16  C17     0.00   0.0  0
 PI4  CONST_04  C20   C21  C18  C17     0.00   0.0  0
 PI4  CONST_05  C19   C16  C17  C18     0.00   0.0  0
 PI4  CONST_06  C19   C20  C21  C18     0.00   0.0  0
 PI4  CONST_07  C6    N5   C2   C4    180.00   0.0  0
 PI4  CONST_08  C14   N13  C7   C6    180.00   0.0  0
 PI4  CONST_09  C6    N5   C2   O3      0.00   0.0  0
 PI4  CONST_10  C14   N13  C7   O8      0.00   0.0  0
 PI4  CONST_11  H17   C17  C16  C15     0.00   0.0  0
 PI4  CONST_12  H19   C19  C16  C15     0.00   0.0  0
 PI4  CONST_13  H18   C18  C17  C16   180.00   0.0  0
 PI4  CONST_14  H20   C20  C19  C16   180.00   0.0  0
 PI4  CONST_15  HN5   N5   C2   C4      0.00   0.0  0
 PI4  CONST_16  H13   N13  C7   C6      0.00   0.0  0
 PI4  CONST_17  C35   N39  C33  C28   180.00   0.0  0
 PI4  CONST_18  H39   N39  C33  C28     0.00   0.0  0
 PI4  CONST_19  C35   N39  C33  O34     0.00   0.0  0
 PI4  CONST_20  H121  N12  C10  C9    180.00   0.0  0
 PI4  CONST_21  H122  N12  C10  C9      0.00   0.0  0
 PI4  Var_01    N5    C2   C4   C1   -163.26  30.0  1
 PI4  Var_02    C23   C1   C4   C2     81.27  30.0  1
 PI4  Var_03    O22   C23  C1   C4    -77.82  30.0  1
 PI4  Var_04    C17   C16  C15  C14   -64.12  30.0  1
 PI4  Var_05    C30   C31  C32  N27    56.94  30.0  1
 PI4  Var_06    C31   C32  N27  C28   -57.40  30.0  1
 PI4  Var_07    C31   C30  C29  C28    54.37  30.0  1
 PI4  Var_08    C32   C31  C30  C29   -55.05  30.0  1
 PI4  Var_09    C28   N27  C26  C24   120.99  30.0  3
 PI4  Var_10    O11   C10  C9   C6    -47.03  30.0  3
 PI4  Var_11    C36   C35  N39  C33  -177.24  30.0  3
 PI4  Var_12    H371  C37  C35  C36   -54.42  30.0  3
 PI4  Var_13    H381  C38  C35  C36    62.17  30.0  3
 PI4  Var_14    H361  C36  C35  C37   -59.67  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
 PI4  chir_01  C6   N5   C7   C9   positiv
 PI4  chir_02  C14  N13  C15  C24  negativ
 PI4  chir_03  C24  O25  C14  C26  negativ
 PI4  chir_04  C28  N27  C33  C29  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
 PI4  plan-1  C15   0.020
 PI4  plan-1  C16   0.020
 PI4  plan-1  C17   0.020
 PI4  plan-1  C18   0.020
 PI4  plan-1  C19   0.020
 PI4  plan-1  C20   0.020
 PI4  plan-1  C21   0.020
 PI4  plan-1  O22   0.020
 PI4  plan-1  H17   0.020
 PI4  plan-1  H18   0.020
 PI4  plan-1  H19   0.020
 PI4  plan-1  H20   0.020
 PI4  plan-2  C2    0.020
 PI4  plan-2  O3    0.020
 PI4  plan-2  C4    0.020
 PI4  plan-2  N5    0.020
 PI4  plan-2  C6    0.020
 PI4  plan-2  HN5   0.020
 PI4  plan-3  C6    0.020
 PI4  plan-3  C7    0.020
 PI4  plan-3  O8    0.020
 PI4  plan-3  N13   0.020
 PI4  plan-3  C14   0.020
 PI4  plan-3  H13   0.020
 PI4  plan-4  C9    0.020
 PI4  plan-4  C10   0.020
 PI4  plan-4  O11   0.020
 PI4  plan-4  N12   0.020
 PI4  plan-4  H121  0.020
 PI4  plan-4  H122  0.020
 PI4  plan-5  C28   0.020
 PI4  plan-5  C33   0.020
 PI4  plan-5  O34   0.020
 PI4  plan-5  C35   0.020
 PI4  plan-5  N39   0.020
 PI4  plan-5  H39   0.020

