# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun 10 19:34:20 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-1-ethyl-4-(2-oxopyrrolidin-1-yl)-1H-indole-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(OC)c5
#
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
 ZYE  ZYE  N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-1-ethyl-4-(2-oxopyrrolidin-1-yl)-1H-indole-6-carboxamide  ligand  79  41  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZYE
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
 ZYE  C1    C  CR56  0   0.409    3.9851  -1.4528  -1.0822
 ZYE  C2    C  CR16  0  -0.354    2.7793  -0.7615  -1.1040
 ZYE  C3    C  CR6   0  -0.068    2.4348  -0.0237   0.0181
 ZYE  C4    C  CR16  0  -0.343    3.2921   0.0262   1.1324
 ZYE  C5    C  CR6   0   0.295    4.4769  -0.6764   1.1563
 ZYE  C6    C  CR56  0   0.043    4.8477  -1.4314   0.0358
 ZYE  C7    C  C     0   0.538    1.1871   0.7949   0.0612
 ZYE  N8    N  NH1   0  -0.646    0.1442   0.2973  -0.6275
 ZYE  O9    O  O     0  -0.487    1.1404   1.8410   0.6948
 ZYE  C10   C  CH1   0  -0.089   -1.1000   0.9989  -0.8440
 ZYE  C11   C  CH2   0  -0.554   -1.2703   1.3280  -2.3354
 ZYE  C12   C  CH1   0   0.004   -2.2594   0.1859  -0.2499
 ZYE  O13   O  OH1   0  -0.664   -2.3048  -1.1279  -0.7722
 ZYE  C14   C  CR6   0   0.163   -0.0872   2.0770  -2.8802
 ZYE  C15   C  CH2   0  -0.288   -3.5984   0.8976  -0.3779
 ZYE  N16   N  NH1   0  -0.598   -4.6047   0.2539   0.4415
 ZYE  C17   C  CH2   0  -0.315   -5.8980   0.9017   0.3442
 ZYE  C18   C  CR16  0  -0.319    0.8654   1.4389  -3.6694
 ZYE  C19   C  CR16  0  -0.239    1.9753   2.1262  -4.1443
 ZYE  C20   C  CR16  0  -0.271    2.1486   3.4678  -3.8344
 ZYE  C21   C  CR16  0  -0.240    1.2030   4.1159  -3.0492
 ZYE  C22   C  CR16  0  -0.293    0.0966   3.4244  -2.5776
 ZYE  N23   N  NR5   0  -0.526    4.5555  -2.2510  -2.0340
 ZYE  C24   C  CH2   0  -0.483    7.2317  -0.2661   3.5805
 ZYE  C25   C  CH2   0  -0.586    6.1098  -0.8256   4.4499
 ZYE  C26   C  C     0   0.516    5.0332  -1.2200   3.4634
 ZYE  N27   N  NT    0  -0.589    5.3281  -0.6313   2.2795
 ZYE  C28   C  CH2   0  -0.277    6.5137   0.2128   2.3181
 ZYE  C30   C  CR15  0  -0.013    5.7439  -2.7177  -1.5515
 ZYE  C31   C  CR15  0  -0.435    5.9664  -2.2486  -0.2863
 ZYE  C33   C  CH2   0  -0.326    4.0228  -2.4960  -3.3596
 ZYE  C34   C  CR6   0   0.399   -9.1449  -0.6472   1.5705
 ZYE  C35   C  CR16  0  -0.398   -8.8357  -0.9424   2.8943
 ZYE  C36   C  CR16  0  -0.228   -7.5638  -0.6426   3.3751
 ZYE  C37   C  CR16  0  -0.314   -6.6072  -0.0594   2.5645
 ZYE  C38   C  CR6   0   0.101   -6.9164   0.2415   1.2358
 ZYE  C39   C  CR16  0  -0.410   -8.1783  -0.0583   0.7499
 ZYE  C41   C  CH3   0  -0.435  -11.3452  -1.5132   1.7647
 ZYE  H2    H  HCR6  0   0.258    2.1491  -0.7758  -1.9844
 ZYE  H4    H  HCR6  0   0.255    3.0140   0.6282   1.9878
 ZYE  H31   H  HCR5  0   0.250    6.8180  -2.4713   0.3360
 ZYE  H8    H  HNH1  0   0.395    0.2171  -0.6298  -1.0150
 ZYE  H10   H  HCH1  0   0.267   -1.0437   1.9324  -0.2827
 ZYE  H111  H  HCH2  0   0.245   -1.4126   0.4081  -2.9100
 ZYE  H112  H  HCH2  0   0.267   -2.1756   1.9254  -2.4636
 ZYE  H12   H  HCH1  0   0.245   -2.0492   0.0667   0.8173
 ZYE  H13   H  HOH1  0   0.449   -2.6425  -1.0951  -1.6739
 ZYE  H151  H  HCH2  0   0.235   -3.4803   1.9307  -0.0362
 ZYE  H152  H  HCH2  0   0.203   -3.8951   0.9568  -1.4389
 ZYE  H18   H  HCR6  0   0.243    0.7311   0.3939  -3.9255
 ZYE  H22   H  HCR6  0   0.244   -0.6365   3.9417  -1.9691
 ZYE  H16   H  HNH1  0   0.343   -4.7009  -0.7120   0.1504
 ZYE  H171  H  HCH2  0   0.240   -5.7742   1.9443   0.6566
 ZYE  H172  H  HCH2  0   0.215   -6.2838   0.9392  -0.6859
 ZYE  H19   H  HCR6  0   0.248    2.7028   1.6141  -4.7617
 ZYE  H20   H  HCR6  0   0.253    3.0107   4.0064  -4.2064
 ZYE  H21   H  HCR6  0   0.252    1.3268   5.1634  -2.8056
 ZYE  H30   H  HCR5  0   0.291    6.3536  -3.3714  -2.1559
 ZYE  H331  H  HCH2  0   0.271    4.4757  -3.4145  -3.7306
 ZYE  H332  H  HCH2  0   0.259    2.9526  -2.6904  -3.2721
 ZYE  H251  H  HCH2  0   0.275    6.4064  -1.6729   5.0669
 ZYE  H252  H  HCH2  0   0.275    5.6908  -0.0666   5.1172
 ZYE  H321  H  HCH3  0   0.228    3.8396  -0.4181  -3.9732
 ZYE  H322  H  HCH3  0   0.240    5.3520  -1.1864  -4.4592
 ZYE  H323  H  HCH3  0   0.244    3.8491  -1.5812  -5.2965
 ZYE  H35   H  HCR6  0   0.276   -9.5575  -1.4005   3.5572
 ZYE  H39   H  HCR6  0   0.254   -8.4299   0.1621  -0.2817
 ZYE  H36   H  HCR6  0   0.255   -7.3276  -0.8752   4.4058
 ZYE  H37   H  HCR6  0   0.242   -5.6213   0.1600   2.9525
 ZYE  H411  H  HCH3  0   0.227  -11.0413  -2.5018   2.1185
 ZYE  H412  H  HCH3  0   0.227  -11.6323  -0.9055   2.6269
 ZYE  H413  H  HCH3  0   0.258  -12.2096  -1.6251   1.1147
 ZYE  H241  H  HCH2  0   0.258    7.7875   0.5364   4.0608
 ZYE  H242  H  HCH2  0   0.253    7.9398  -1.0566   3.3289
 ZYE  H281  H  HCH2  0   0.247    6.2254   1.2663   2.3820
 ZYE  H282  H  HCH2  0   0.256    7.1149   0.0849   1.4177
 ZYE  O29   O  O     0  -0.484    4.0605  -1.9194   3.6787
 ZYE  O40   O  O2    0  -0.474  -10.3368  -0.8953   0.9920
 ZYE  C32   C  CH3   0  -0.665    4.2833  -1.3505  -4.3240

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
 ZYE  C1   C2    aromatic  1.390  0.020  1.390
 ZYE  C1   C6    aromatic  1.412  0.020  1.412
 ZYE  C1   N23   aromatic  1.367  0.020  1.367
 ZYE  C2   C3    aromatic  1.386  0.020  1.386
 ZYE  C3   C4    aromatic  1.407  0.020  1.407
 ZYE  C3   C7    single    1.493  0.020  1.493
 ZYE  C4   C5    aromatic  1.378  0.020  1.378
 ZYE  C5   C6    aromatic  1.401  0.020  1.401
 ZYE  C5   N27   single    1.410  0.020  1.410
 ZYE  C6   C31   aromatic  1.422  0.020  1.422
 ZYE  C7   N8    single    1.345  0.020  1.345
 ZYE  C7   O9    double    1.224  0.020  1.224
 ZYE  N8   C10   single    1.445  0.020  1.445
 ZYE  C10  C11   single    1.537  0.020  1.537
 ZYE  C10  C12   single    1.536  0.020  1.536
 ZYE  C11  C14   single    1.503  0.020  1.503
 ZYE  C12  O13   single    1.415  0.020  1.415
 ZYE  C12  C15   single    1.522  0.020  1.522
 ZYE  C14  C18   aromatic  1.392  0.020  1.392
 ZYE  C14  C22   aromatic  1.393  0.020  1.393
 ZYE  C15  N16   single    1.449  0.020  1.449
 ZYE  N16  C17   single    1.450  0.020  1.450
 ZYE  C17  C38   single    1.506  0.020  1.506
 ZYE  C18  C19   aromatic  1.389  0.020  1.389
 ZYE  C19  C20   aromatic  1.388  0.020  1.388
 ZYE  C20  C21   aromatic  1.389  0.020  1.389
 ZYE  C21  C22   aromatic  1.387  0.020  1.387
 ZYE  N23  C30   aromatic  1.365  0.020  1.365
 ZYE  N23  C33   single    1.450  0.020  1.450
 ZYE  C24  C25   single    1.526  0.020  1.526
 ZYE  C24  C28   single    1.529  0.020  1.529
 ZYE  C25  C26   single    1.513  0.020  1.513
 ZYE  C26  N27   single    1.355  0.020  1.355
 ZYE  C26  O29   double    1.217  0.020  1.217
 ZYE  N27  C28   single    1.456  0.020  1.456
 ZYE  C30  C31   aromatic  1.368  0.020  1.368
 ZYE  C32  C33   single    1.520  0.020  1.520
 ZYE  C34  C35   aromatic  1.391  0.020  1.391
 ZYE  C34  C39   aromatic  1.398  0.020  1.398
 ZYE  C34  O40   single    1.348  0.020  1.348
 ZYE  C35  C36   aromatic  1.392  0.020  1.392
 ZYE  C36  C37   aromatic  1.383  0.020  1.383
 ZYE  C37  C38   aromatic  1.397  0.020  1.397
 ZYE  C38  C39   aromatic  1.385  0.020  1.385
 ZYE  O40  C41   single    1.413  0.020  1.413
 ZYE  C2   H2    single    0.930  0.020  1.080
 ZYE  C4   H4    single    0.930  0.020  1.080
 ZYE  C31  H31   single    0.930  0.020  1.080
 ZYE  N8   H8    single    0.860  0.020  1.020
 ZYE  C10  H10   single    0.970  0.020  1.090
 ZYE  C11  H111  single    0.970  0.020  1.090
 ZYE  C11  H112  single    0.970  0.020  1.090
 ZYE  C12  H12   single    0.970  0.020  1.090
 ZYE  O13  H13   single    0.850  0.020  0.980
 ZYE  C15  H151  single    0.970  0.020  1.090
 ZYE  C15  H152  single    0.970  0.020  1.090
 ZYE  C18  H18   single    0.930  0.020  1.080
 ZYE  C22  H22   single    0.930  0.020  1.080
 ZYE  N16  H16   single    0.890  0.020  1.040
 ZYE  C17  H171  single    0.970  0.020  1.090
 ZYE  C17  H172  single    0.970  0.020  1.090
 ZYE  C19  H19   single    0.930  0.020  1.080
 ZYE  C20  H20   single    0.930  0.020  1.080
 ZYE  C21  H21   single    0.930  0.020  1.080
 ZYE  C30  H30   single    0.930  0.020  1.080
 ZYE  C33  H331  single    0.970  0.020  1.090
 ZYE  C33  H332  single    0.970  0.020  1.090
 ZYE  C25  H251  single    0.970  0.020  1.090
 ZYE  C25  H252  single    0.970  0.020  1.090
 ZYE  C32  H321  single    0.970  0.020  1.090
 ZYE  C32  H322  single    0.970  0.020  1.090
 ZYE  C32  H323  single    0.970  0.020  1.090
 ZYE  C35  H35   single    0.930  0.020  1.080
 ZYE  C39  H39   single    0.930  0.020  1.080
 ZYE  C36  H36   single    0.930  0.020  1.080
 ZYE  C37  H37   single    0.930  0.020  1.080
 ZYE  C41  H411  single    0.970  0.020  1.090
 ZYE  C41  H412  single    0.970  0.020  1.090
 ZYE  C41  H413  single    0.970  0.020  1.090
 ZYE  C24  H241  single    0.970  0.020  1.090
 ZYE  C24  H242  single    0.970  0.020  1.090
 ZYE  C28  H281  single    0.970  0.020  1.090
 ZYE  C28  H282  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
 ZYE  N23   C1   C6    107.77  3.000
 ZYE  N23   C1   C2    129.91  3.000
 ZYE  C6    C1   C2    122.32  3.000
 ZYE  H2    C2   C3    121.37  3.000
 ZYE  H2    C2   C1    120.73  3.000
 ZYE  C3    C2   C1    117.87  3.000
 ZYE  C7    C3   C4    117.84  3.000
 ZYE  C7    C3   C2    121.52  3.000
 ZYE  C4    C3   C2    120.57  3.000
 ZYE  H4    C4   C5    119.40  3.000
 ZYE  H4    C4   C3    119.29  3.000
 ZYE  C5    C4   C3    121.32  3.000
 ZYE  N27   C5   C6    119.64  3.000
 ZYE  N27   C5   C4    121.11  3.000
 ZYE  C6    C5   C4    119.24  3.000
 ZYE  C31   C6   C5    134.34  3.000
 ZYE  C31   C6   C1    107.00  3.000
 ZYE  C5    C6   C1    118.66  3.000
 ZYE  O9    C7   N8    123.48  3.000
 ZYE  O9    C7   C3    121.03  3.000
 ZYE  N8    C7   C3    115.49  3.000
 ZYE  H8    N8   C10   116.85  3.000
 ZYE  H8    N8   C7    118.76  3.000
 ZYE  C10   N8   C7    124.39  3.000
 ZYE  H10   C10  C12   107.04  3.000
 ZYE  H10   C10  C11   108.78  3.000
 ZYE  C12   C10  C11   113.90  3.000
 ZYE  H10   C10  N8    107.11  3.000
 ZYE  C12   C10  N8    109.58  3.000
 ZYE  C11   C10  N8    110.17  3.000
 ZYE  H112  C11  H111  106.88  3.000
 ZYE  H112  C11  C14   109.72  3.000
 ZYE  H111  C11  C14   109.34  3.000
 ZYE  H112  C11  C10   108.84  3.000
 ZYE  H111  C11  C10   110.13  3.000
 ZYE  C14   C11  C10   111.80  3.000
 ZYE  H12   C12  C15   107.57  3.000
 ZYE  H12   C12  O13   105.37  3.000
 ZYE  C15   C12  O13   112.03  3.000
 ZYE  H12   C12  C10   106.86  3.000
 ZYE  C15   C12  C10   112.60  3.000
 ZYE  O13   C12  C10   111.91  3.000
 ZYE  H13   O13  C12   108.98  3.000
 ZYE  C22   C14  C18   118.44  3.000
 ZYE  C22   C14  C11   120.48  3.000
 ZYE  C18   C14  C11   121.06  3.000
 ZYE  H152  C15  H151  106.18  3.000
 ZYE  H152  C15  N16   112.39  3.000
 ZYE  H151  C15  N16   108.53  3.000
 ZYE  H152  C15  C12   110.03  3.000
 ZYE  H151  C15  C12   108.68  3.000
 ZYE  N16   C15  C12   110.85  3.000
 ZYE  H16   N16  C17   108.79  3.000
 ZYE  H16   N16  C15   109.08  3.000
 ZYE  C17   N16  C15   112.53  3.000
 ZYE  H172  C17  H171  105.91  3.000
 ZYE  H172  C17  C38   109.39  3.000
 ZYE  H171  C17  C38   108.95  3.000
 ZYE  H172  C17  N16   113.00  3.000
 ZYE  H171  C17  N16   107.78  3.000
 ZYE  C38   C17  N16   111.57  3.000
 ZYE  H18   C18  C19   119.67  3.000
 ZYE  H18   C18  C14   119.40  3.000
 ZYE  C19   C18  C14   120.92  3.000
 ZYE  H19   C19  C20   120.04  3.000
 ZYE  H19   C19  C18   119.85  3.000
 ZYE  C20   C19  C18   120.11  3.000
 ZYE  H20   C20  C21   120.28  3.000
 ZYE  H20   C20  C19   120.25  3.000
 ZYE  C21   C20  C19   119.48  3.000
 ZYE  H21   C21  C22   119.80  3.000
 ZYE  H21   C21  C20   120.04  3.000
 ZYE  C22   C21  C20   120.16  3.000
 ZYE  H22   C22  C21   119.49  3.000
 ZYE  H22   C22  C14   119.62  3.000
 ZYE  C21   C22  C14   120.89  3.000
 ZYE  C33   N23  C30   125.84  3.000
 ZYE  C33   N23  C1    125.60  3.000
 ZYE  C30   N23  C1    108.48  3.000
 ZYE  H242  C24  H241  107.74  3.000
 ZYE  H242  C24  C28   109.96  3.000
 ZYE  H241  C24  C28   111.92  3.000
 ZYE  H242  C24  C25   110.07  3.000
 ZYE  H241  C24  C25   113.24  3.000
 ZYE  C28   C24  C25   103.89  3.000
 ZYE  H252  C25  H251  107.37  3.000
 ZYE  H252  C25  C26   107.83  3.000
 ZYE  H251  C25  C26   111.13  3.000
 ZYE  H252  C25  C24   112.01  3.000
 ZYE  H251  C25  C24   114.06  3.000
 ZYE  C26   C25  C24   104.32  3.000
 ZYE  O29   C26  N27   125.33  3.000
 ZYE  O29   C26  C25   127.10  3.000
 ZYE  N27   C26  C25   107.56  3.000
 ZYE  C28   N27  C26   113.96  3.000
 ZYE  C28   N27  C5    122.09  3.000
 ZYE  C26   N27  C5    123.42  3.000
 ZYE  H282  C28  H281  107.86  3.000
 ZYE  H282  C28  N27   111.05  3.000
 ZYE  H281  C28  N27   110.19  3.000
 ZYE  H282  C28  C24   112.71  3.000
 ZYE  H281  C28  C24   112.15  3.000
 ZYE  N27   C28  C24   102.86  3.000
 ZYE  H30   C30  C31   129.36  3.000
 ZYE  H30   C30  N23   120.07  3.000
 ZYE  C31   C30  N23   110.57  3.000
 ZYE  H31   C31  C30   126.28  3.000
 ZYE  H31   C31  C6    127.54  3.000
 ZYE  C30   C31  C6    106.18  3.000
 ZYE  H332  C33  H331  106.56  3.000
 ZYE  H332  C33  C32   110.68  3.000
 ZYE  H331  C33  C32   110.38  3.000
 ZYE  H332  C33  N23   108.49  3.000
 ZYE  H331  C33  N23   107.53  3.000
 ZYE  C32   C33  N23   112.95  3.000
 ZYE  O40   C34  C39   115.91  3.000
 ZYE  O40   C34  C35   124.46  3.000
 ZYE  C39   C34  C35   119.63  3.000
 ZYE  H35   C35  C36   119.28  3.000
 ZYE  H35   C35  C34   121.65  3.000
 ZYE  C36   C35  C34   119.07  3.000
 ZYE  H36   C36  C37   119.85  3.000
 ZYE  H36   C36  C35   118.80  3.000
 ZYE  C37   C36  C35   121.35  3.000
 ZYE  H37   C37  C38   119.94  3.000
 ZYE  H37   C37  C36   120.37  3.000
 ZYE  C38   C37  C36   119.69  3.000
 ZYE  C39   C38  C37   119.26  3.000
 ZYE  C39   C38  C17   120.22  3.000
 ZYE  C37   C38  C17   120.52  3.000
 ZYE  H39   C39  C38   120.07  3.000
 ZYE  H39   C39  C34   118.92  3.000
 ZYE  C38   C39  C34   121.01  3.000
 ZYE  H413  C41  H412  108.66  3.000
 ZYE  H413  C41  H411  108.75  3.000
 ZYE  H412  C41  H411  108.69  3.000
 ZYE  H413  C41  O40   106.59  3.000
 ZYE  H412  C41  O40   112.07  3.000
 ZYE  H411  C41  O40   111.97  3.000
 ZYE  C41   O40  C34   118.49  3.000
 ZYE  H323  C32  H322  108.17  3.000
 ZYE  H323  C32  H321  107.82  3.000
 ZYE  H322  C32  H321  108.08  3.000
 ZYE  H323  C32  C33   109.78  3.000
 ZYE  H322  C32  C33   111.12  3.000
 ZYE  H321  C32  C33   111.75  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
 ZYE  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 ZYE  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 ZYE  CONST_03  C30   C31  C6   C1      0.00   0.0  0
 ZYE  CONST_04  C31   C30  N23  C1      0.00   0.0  0
 ZYE  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 ZYE  CONST_06  C31   C6   C1   C2    180.00   0.0  0
 ZYE  CONST_07  C30   N23  C1   C2    180.00   0.0  0
 ZYE  CONST_08  C5    C4   C3   C2      0.00   0.0  0
 ZYE  CONST_09  C6    C1   C2   C3      0.00   0.0  0
 ZYE  CONST_10  N23   C1   C2   C3    180.00   0.0  0
 ZYE  CONST_11  C6    C5   C4   C3      0.00   0.0  0
 ZYE  CONST_12  C31   C6   C5   C4    180.00   0.0  0
 ZYE  CONST_13  N23   C1   C6   C5    180.00   0.0  0
 ZYE  CONST_14  C30   C31  C6   C5    180.00   0.0  0
 ZYE  CONST_15  C30   N23  C1   C6      0.00   0.0  0
 ZYE  CONST_16  N23   C30  C31  C6      0.00   0.0  0
 ZYE  CONST_17  C20   C19  C18  C14     0.00   0.0  0
 ZYE  CONST_18  C20   C21  C22  C14     0.00   0.0  0
 ZYE  CONST_19  C21   C22  C14  C18     0.00   0.0  0
 ZYE  CONST_20  C21   C20  C19  C18     0.00   0.0  0
 ZYE  CONST_21  C22   C14  C18  C19     0.00   0.0  0
 ZYE  CONST_22  C22   C21  C20  C19     0.00   0.0  0
 ZYE  CONST_23  C31   C6   C1   N23     0.00   0.0  0
 ZYE  CONST_24  C37   C36  C35  C34     0.00   0.0  0
 ZYE  CONST_25  C37   C38  C39  C34     0.00   0.0  0
 ZYE  CONST_26  C38   C39  C34  C35     0.00   0.0  0
 ZYE  CONST_27  C38   C37  C36  C35     0.00   0.0  0
 ZYE  CONST_28  C39   C34  C35  C36     0.00   0.0  0
 ZYE  CONST_29  C39   C38  C37  C36     0.00   0.0  0
 ZYE  CONST_30  N27   C5   C6   C1    180.00   0.0  0
 ZYE  CONST_31  N27   C5   C4   C3    180.00   0.0  0
 ZYE  CONST_32  C31   C6   C5   N27     0.00   0.0  0
 ZYE  CONST_33  C25   C26  N27  C5    180.00   0.0  0
 ZYE  CONST_34  C28   N27  C26  C25     0.00   0.0  0
 ZYE  CONST_35  C7    C3   C2   C1    180.00   0.0  0
 ZYE  CONST_36  C33   N23  C1   C2      0.00   0.0  0
 ZYE  CONST_37  C7    C3   C4   C5    180.00   0.0  0
 ZYE  CONST_38  C33   N23  C1   C6    180.00   0.0  0
 ZYE  CONST_39  C19   C18  C14  C11   180.00   0.0  0
 ZYE  CONST_40  C21   C22  C14  C11   180.00   0.0  0
 ZYE  CONST_41  C36   C37  C38  C17   180.00   0.0  0
 ZYE  CONST_42  C34   C39  C38  C17   180.00   0.0  0
 ZYE  CONST_43  C33   N23  C30  C31   180.00   0.0  0
 ZYE  CONST_44  O40   C34  C35  C36   180.00   0.0  0
 ZYE  CONST_45  O40   C34  C39  C38   180.00   0.0  0
 ZYE  CONST_46  O29   C26  N27  C5      0.00   0.0  0
 ZYE  CONST_47  O29   C26  N27  C28   180.00   0.0  0
 ZYE  CONST_48  H31   C31  C6   C1    180.00   0.0  0
 ZYE  CONST_49  H30   C30  N23  C1    180.00   0.0  0
 ZYE  CONST_50  H4    C4   C3   C2    180.00   0.0  0
 ZYE  CONST_51  H2    C2   C3   C4    180.00   0.0  0
 ZYE  CONST_52  H19   C19  C18  C14   180.00   0.0  0
 ZYE  CONST_53  H21   C21  C22  C14   180.00   0.0  0
 ZYE  CONST_54  H22   C22  C14  C18   180.00   0.0  0
 ZYE  CONST_55  H20   C20  C19  C18   180.00   0.0  0
 ZYE  CONST_56  H18   C18  C19  C20   180.00   0.0  0
 ZYE  CONST_57  H36   C36  C35  C34   180.00   0.0  0
 ZYE  CONST_58  H39   C39  C34  C35   180.00   0.0  0
 ZYE  CONST_59  H37   C37  C36  C35   180.00   0.0  0
 ZYE  CONST_60  H35   C35  C36  C37   180.00   0.0  0
 ZYE  CONST_61  C10   N8   C7   C3    180.00   0.0  0
 ZYE  CONST_62  H8    N8   C7   C3      0.00   0.0  0
 ZYE  CONST_63  C10   N8   C7   O9      0.00   0.0  0
 ZYE  Var_01    C26   N27  C5   C4     70.80  30.0  2
 ZYE  Var_02    C24   C28  N27  C5   -169.74  30.0  1
 ZYE  Var_03    N27   C26  C25  C24   -15.05  30.0  1
 ZYE  Var_04    N27   C28  C24  C25   -26.11  30.0  1
 ZYE  Var_05    C28   C24  C25  C26    25.31  30.0  1
 ZYE  Var_06    C32   C33  N23  C1     78.15  30.0  2
 ZYE  Var_07    N8    C7   C3   C2     33.24  30.0  2
 ZYE  Var_08    C18   C14  C11  C10   103.42  30.0  2
 ZYE  Var_09    C37   C38  C17  N16    47.21  30.0  2
 ZYE  Var_10    C38   C17  N16  C15  -178.26  30.0  3
 ZYE  Var_11    H321  C32  C33  N23   -59.54  30.0  3
 ZYE  Var_12    H411  C41  O40  C34   -60.87  30.0  3
 ZYE  Var_13    C17   N16  C15  C12  -179.85  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
 ZYE  chir_01  C10  N8   C11  C12  negativ
 ZYE  chir_02  C12  O13  C10  C15  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
 ZYE  plan-1  C11  0.020
 ZYE  plan-1  C14  0.020
 ZYE  plan-1  C18  0.020
 ZYE  plan-1  C19  0.020
 ZYE  plan-1  C20  0.020
 ZYE  plan-1  C21  0.020
 ZYE  plan-1  C22  0.020
 ZYE  plan-1  H18  0.020
 ZYE  plan-1  H22  0.020
 ZYE  plan-1  H19  0.020
 ZYE  plan-1  H20  0.020
 ZYE  plan-1  H21  0.020
 ZYE  plan-2  C17  0.020
 ZYE  plan-2  C34  0.020
 ZYE  plan-2  C35  0.020
 ZYE  plan-2  C36  0.020
 ZYE  plan-2  C37  0.020
 ZYE  plan-2  C38  0.020
 ZYE  plan-2  C39  0.020
 ZYE  plan-2  H35  0.020
 ZYE  plan-2  H39  0.020
 ZYE  plan-2  H36  0.020
 ZYE  plan-2  H37  0.020
 ZYE  plan-2  O40  0.020
 ZYE  plan-3  C1   0.020
 ZYE  plan-3  C2   0.020
 ZYE  plan-3  C3   0.020
 ZYE  plan-3  C4   0.020
 ZYE  plan-3  C5   0.020
 ZYE  plan-3  C6   0.020
 ZYE  plan-3  C7   0.020
 ZYE  plan-3  N23  0.020
 ZYE  plan-3  N27  0.020
 ZYE  plan-3  C30  0.020
 ZYE  plan-3  C31  0.020
 ZYE  plan-3  C33  0.020
 ZYE  plan-3  H2   0.020
 ZYE  plan-3  H4   0.020
 ZYE  plan-3  H31  0.020
 ZYE  plan-3  H30  0.020
 ZYE  plan-4  C3   0.020
 ZYE  plan-4  C7   0.020
 ZYE  plan-4  N8   0.020
 ZYE  plan-4  O9   0.020
 ZYE  plan-4  C10  0.020
 ZYE  plan-4  H8   0.020
 ZYE  plan-5  C5   0.020
 ZYE  plan-5  C25  0.020
 ZYE  plan-5  C26  0.020
 ZYE  plan-5  N27  0.020
 ZYE  plan-5  C28  0.020
 ZYE  plan-5  O29  0.020

