# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:33:52 2022
#   Inital geometry file: a 174 line input string
#   Ligand name: 1-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(1-methylethoxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNCC3)c4ccc(Cl)cc4)c5ccc(Cl)cc5
#
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
 IMY  IMY  1-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(1-methylethoxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazine  ligand  71  39  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IMY
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
 IMY  C1    C   C     0   0.473   4.2783  -0.8075   2.6799
 IMY  N2    N   NT    0  -0.578   3.7775  -1.6195   1.6683
 IMY  C3    C   CH1   0  -0.193   4.6296  -1.4612   0.4988
 IMY  C4    C   CH1   0  -0.178   5.2476  -0.0654   0.8396
 IMY  N5    N   N     0  -0.420   5.1505   0.0367   2.2870
 IMY  C13   C   CR6   0   0.182   5.6600  -2.5456   0.3261
 IMY  C14   C   CR16  0  -0.288   6.1855  -2.7667  -0.9422
 IMY  C15   C   CR16  0  -0.197   7.2164  -3.6694  -1.1481
 IMY  C16   C   CR6   0  -0.054   7.7238  -4.3649  -0.0629
 IMY  C17   C   CR16  0  -0.202   7.2087  -4.1755   1.2089
 IMY  C18   C   CR16  0  -0.310   6.1794  -3.2647   1.3950
 IMY  CL16  CL  CL    0  -0.138   9.0184  -5.4959  -0.3018
 IMY  C20   C   CR16  0  -0.290   7.7525  -0.2586   1.0479
 IMY  C21   C   CR16  0  -0.191   9.0280  -0.1532   0.5168
 IMY  C22   C   CR6   0  -0.053   9.1861   0.3533  -0.7638
 IMY  C23   C   CR16  0  -0.201   8.0950   0.7649  -1.5109
 IMY  C24   C   CR16  0  -0.304   6.8263   0.6519  -0.9616
 IMY  C19   C   CR6   0   0.118   6.6384   0.1321   0.3136
 IMY  CL22  CL  CL    0  -0.137  10.7803   0.4813  -1.4386
 IMY  C28   C   CR16  0  -0.527   3.2472  -2.0562   6.1109
 IMY  C29   C   CR6   0   0.462   3.6935  -2.0777   4.7896
 IMY  C34   C   CR6   0  -0.132   3.8372  -0.8780   4.0793
 IMY  C25   C   CR16  0  -0.240   3.5714   0.3208   4.7389
 IMY  C26   C   CR16  0  -0.370   3.1330   0.3578   6.0445
 IMY  C27   C   CR6   0   0.422   2.9585  -0.8439   6.7329
 IMY  C31   C   CH1   0  -0.014   4.0447  -4.4766   4.7902
 IMY  C32   C   CH3   0  -0.667   3.9812  -5.5235   3.6971
 IMY  C33   C   CH3   0  -0.678   5.3003  -4.6176   5.6335
 IMY  O2    O   O2    0  -0.467   2.5171  -0.7467   7.9953
 IMY  C30   C   CH3   0  -0.441   2.3227  -1.9271   8.7517
 IMY  C2    C   C     0   0.718   2.7351  -2.5382   1.6808
 IMY  O1    O   O     0  -0.484   2.8062  -3.5463   0.9996
 IMY  N1    N   NT    0  -0.476   1.6776  -2.2206   2.4683
 IMY  C5    C   CH2   0  -0.313   0.7033  -3.2474   2.7968
 IMY  C6    C   CH2   0  -0.291  -0.5783  -3.0636   2.0026
 IMY  N3    N   NH1   0  -0.601  -1.0984  -1.7299   2.2454
 IMY  C7    C   CH2   0  -0.284  -0.1415  -0.7209   1.8335
 IMY  C8    C   CH2   0  -0.317   1.1492  -0.8724   2.6260
 IMY  H3    H   HCH1  0   0.286   4.0219  -1.3926  -0.4041
 IMY  H4    H   HCH1  0   0.274   4.6011   0.7034   0.3972
 IMY  H14   H   HCR6  0   0.255   5.7915  -2.2219  -1.7916
 IMY  H15   H   HCR6  0   0.275   7.6148  -3.8274  -2.1409
 IMY  H17   H   HCR6  0   0.273   7.6052  -4.7282   2.0502
 IMY  H18   H   HCR6  0   0.264   5.7836  -3.1322   2.3917
 IMY  H20   H   HCR6  0   0.254   7.6287  -0.6536   2.0476
 IMY  H21   H   HCR6  0   0.274   9.8880  -0.4630   1.0952
 IMY  H23   H   HCR6  0   0.276   8.2278   1.1706  -2.5047
 IMY  H24   H   HCR6  0   0.259   5.9709   0.9724  -1.5452
 IMY  H28   H   HCR6  0   0.298   3.1290  -2.9818   6.6537
 IMY  H25   H   HCR6  0   0.261   3.6936   1.2484   4.1954
 IMY  H26   H   HCR6  0   0.263   2.9174   1.2998   6.5307
 IMY  H31   H   HCH1  0   0.238   3.1563  -4.5811   5.4212
 IMY  H321  H   HCH3  0   0.236   3.9953  -6.5157   4.1472
 IMY  H322  H   HCH3  0   0.250   3.0722  -5.4326   3.1046
 IMY  H323  H   HCH3  0   0.229   4.8348  -5.4432   3.0228
 IMY  H331  H   HCH3  0   0.242   5.2999  -5.5874   6.1317
 IMY  H332  H   HCH3  0   0.243   5.3807  -3.8524   6.4063
 IMY  H333  H   HCH3  0   0.232   6.1938  -4.5649   5.0084
 IMY  H30   H   HCH3  0   0.231   3.2563  -2.4778   8.8916
 IMY  H301  H   HCH3  0   0.232   1.5841  -2.5888   8.2927
 IMY  H302  H   HCH3  0   0.266   1.9538  -1.6118   9.7240
 IMY  H51   H   HCH2  0   0.239   0.4838  -3.1672   3.8662
 IMY  H52   H   HCH2  0   0.264   1.1248  -4.2329   2.6170
 IMY  H61   H   HCH2  0   0.201  -0.3651  -3.2517   0.9385
 IMY  H62   H   HCH2  0   0.239  -1.3127  -3.8035   2.3261
 IMY  HN3   H   HNH1  0   0.358  -1.9638  -1.6033   1.7378
 IMY  H71   H   HCH2  0   0.242  -0.5545   0.2711   2.0265
 IMY  H72   H   HCH2  0   0.197   0.1009  -0.7741   0.7596
 IMY  H81   H   HCH2  0   0.265   1.8633  -0.1319   2.2770
 IMY  H82   H   HCH2  0   0.243   0.9609  -0.6831   3.6862
 IMY  O3    O   O2    0  -0.492   4.0150  -3.2008   4.1366

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
 IMY  C1   N2    single    1.391  0.020  1.391
 IMY  C1   N5    double    1.276  0.020  1.276
 IMY  C1   C34   single    1.469  0.020  1.469
 IMY  N2   C3    single    1.456  0.020  1.456
 IMY  N2   C2    single    1.390  0.020  1.390
 IMY  C3   C4    single    1.564  0.020  1.564
 IMY  C3   C13   single    1.506  0.020  1.506
 IMY  C3   H3    single    0.970  0.020  1.090
 IMY  C4   N5    single    1.454  0.020  1.454
 IMY  C4   C19   single    1.500  0.020  1.500
 IMY  C4   H4    single    0.970  0.020  1.090
 IMY  C13  C14   aromatic  1.391  0.020  1.391
 IMY  C13  C18   aromatic  1.389  0.020  1.389
 IMY  C14  C15   aromatic  1.386  0.020  1.386
 IMY  C14  H14   single    0.930  0.020  1.080
 IMY  C15  C16   aromatic  1.385  0.020  1.385
 IMY  C15  H15   single    0.930  0.020  1.080
 IMY  C16  C17   aromatic  1.385  0.020  1.385
 IMY  C16  CL16  single    1.736  0.020  1.736
 IMY  C17  C18   aromatic  1.387  0.020  1.387
 IMY  C17  H17   single    0.930  0.020  1.080
 IMY  C18  H18   single    0.930  0.020  1.080
 IMY  C20  C21   aromatic  1.386  0.020  1.386
 IMY  C20  C19   aromatic  1.390  0.020  1.390
 IMY  C20  H20   single    0.930  0.020  1.080
 IMY  C21  C22   aromatic  1.386  0.020  1.386
 IMY  C21  H21   single    0.930  0.020  1.080
 IMY  C22  C23   aromatic  1.385  0.020  1.385
 IMY  C22  CL22  single    1.736  0.020  1.736
 IMY  C23  C24   aromatic  1.387  0.020  1.387
 IMY  C23  H23   single    0.930  0.020  1.080
 IMY  C24  C19   aromatic  1.390  0.020  1.390
 IMY  C24  H24   single    0.930  0.020  1.080
 IMY  C28  C29   aromatic  1.395  0.020  1.395
 IMY  C28  C27   aromatic  1.393  0.020  1.393
 IMY  C28  H28   single    0.930  0.020  1.080
 IMY  C29  C34   aromatic  1.401  0.020  1.401
 IMY  C29  O3    single    1.338  0.020  1.338
 IMY  C34  C25   aromatic  1.394  0.020  1.394
 IMY  C25  C26   aromatic  1.378  0.020  1.378
 IMY  C25  H25   single    0.930  0.020  1.080
 IMY  C26  C27   aromatic  1.396  0.020  1.396
 IMY  C26  H26   single    0.930  0.020  1.080
 IMY  C27  O2    single    1.341  0.020  1.341
 IMY  O3   C31   single    1.434  0.020  1.434
 IMY  C31  C32   single    1.515  0.020  1.515
 IMY  C31  C33   single    1.519  0.020  1.519
 IMY  C31  H31   single    0.970  0.020  1.090
 IMY  C32  H321  single    0.970  0.020  1.090
 IMY  C32  H322  single    0.970  0.020  1.090
 IMY  C32  H323  single    0.970  0.020  1.090
 IMY  C33  H331  single    0.970  0.020  1.090
 IMY  C33  H332  single    0.970  0.020  1.090
 IMY  C33  H333  single    0.970  0.020  1.090
 IMY  O2   C30   single    1.415  0.020  1.415
 IMY  C30  H30   single    0.970  0.020  1.090
 IMY  C30  H301  single    0.970  0.020  1.090
 IMY  C30  H302  single    0.970  0.020  1.090
 IMY  C2   O1    double    1.219  0.020  1.219
 IMY  C2   N1    single    1.356  0.020  1.356
 IMY  N1   C5    single    1.453  0.020  1.453
 IMY  N1   C8    single    1.457  0.020  1.457
 IMY  C5   C6    single    1.519  0.020  1.519
 IMY  C5   H51   single    0.970  0.020  1.090
 IMY  C5   H52   single    0.970  0.020  1.090
 IMY  C6   N3    single    1.452  0.020  1.452
 IMY  C6   H61   single    0.970  0.020  1.090
 IMY  C6   H62   single    0.970  0.020  1.090
 IMY  N3   C7    single    1.450  0.020  1.450
 IMY  N3   HN3   single    0.890  0.020  1.040
 IMY  C7   C8    single    1.522  0.020  1.522
 IMY  C7   H71   single    0.970  0.020  1.090
 IMY  C7   H72   single    0.970  0.020  1.090
 IMY  C8   H81   single    0.970  0.020  1.090
 IMY  C8   H82   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
 IMY  C34   C1   N5    122.04  3.000
 IMY  C34   C1   N2    123.84  3.000
 IMY  N5    C1   N2    114.11  3.000
 IMY  C2    N2   C3    121.22  3.000
 IMY  C2    N2   C1    130.52  3.000
 IMY  C3    N2   C1    108.07  3.000
 IMY  H3    C3   C13   109.37  3.000
 IMY  H3    C3   C4    110.15  3.000
 IMY  C13   C3   C4    113.41  3.000
 IMY  H3    C3   N2    110.23  3.000
 IMY  C13   C3   N2    114.48  3.000
 IMY  C4    C3   N2     98.82  3.000
 IMY  H4    C4   C19   108.21  3.000
 IMY  H4    C4   N5    108.22  3.000
 IMY  C19   C4   N5    113.69  3.000
 IMY  H4    C4   C3    107.73  3.000
 IMY  C19   C4   C3    114.04  3.000
 IMY  N5    C4   C3    104.66  3.000
 IMY  C4    N5   C1    107.80  3.000
 IMY  C18   C13  C14   118.57  3.000
 IMY  C18   C13  C3    122.71  3.000
 IMY  C14   C13  C3    118.54  3.000
 IMY  H14   C14  C15   118.80  3.000
 IMY  H14   C14  C13   119.85  3.000
 IMY  C15   C14  C13   121.35  3.000
 IMY  H15   C15  C16   120.72  3.000
 IMY  H15   C15  C14   120.38  3.000
 IMY  C16   C15  C14   118.90  3.000
 IMY  CL16  C16  C17   119.53  3.000
 IMY  CL16  C16  C15   119.51  3.000
 IMY  C17   C16  C15   120.95  3.000
 IMY  H17   C17  C18   120.21  3.000
 IMY  H17   C17  C16   120.52  3.000
 IMY  C18   C17  C16   119.28  3.000
 IMY  H18   C18  C17   118.44  3.000
 IMY  H18   C18  C13   120.62  3.000
 IMY  C17   C18  C13   120.94  3.000
 IMY  H20   C20  C19   119.93  3.000
 IMY  H20   C20  C21   119.16  3.000
 IMY  C19   C20  C21   120.92  3.000
 IMY  H21   C21  C22   120.53  3.000
 IMY  H21   C21  C20   120.34  3.000
 IMY  C22   C21  C20   119.14  3.000
 IMY  CL22  C22  C23   119.46  3.000
 IMY  CL22  C22  C21   119.40  3.000
 IMY  C23   C22  C21   121.14  3.000
 IMY  H23   C23  C24   120.45  3.000
 IMY  H23   C23  C22   120.69  3.000
 IMY  C24   C23  C22   118.86  3.000
 IMY  H24   C24  C19   119.86  3.000
 IMY  H24   C24  C23   118.97  3.000
 IMY  C19   C24  C23   121.16  3.000
 IMY  C24   C19  C20   118.78  3.000
 IMY  C24   C19  C4    119.76  3.000
 IMY  C20   C19  C4    121.38  3.000
 IMY  H28   C28  C27   119.93  3.000
 IMY  H28   C28  C29   119.88  3.000
 IMY  C27   C28  C29   120.18  3.000
 IMY  O3    C29  C34   116.51  3.000
 IMY  O3    C29  C28   123.50  3.000
 IMY  C34   C29  C28   119.98  3.000
 IMY  C25   C34  C29   118.48  3.000
 IMY  C25   C34  C1    117.82  3.000
 IMY  C29   C34  C1    123.69  3.000
 IMY  H25   C25  C26   119.27  3.000
 IMY  H25   C25  C34   118.56  3.000
 IMY  C26   C25  C34   122.15  3.000
 IMY  H26   C26  C27   120.21  3.000
 IMY  H26   C26  C25   120.84  3.000
 IMY  C27   C26  C25   118.95  3.000
 IMY  O2    C27  C26   116.30  3.000
 IMY  O2    C27  C28   123.49  3.000
 IMY  C26   C27  C28   120.21  3.000
 IMY  H31   C31  C33   109.99  3.000
 IMY  H31   C31  C32   108.42  3.000
 IMY  C33   C31  C32   111.78  3.000
 IMY  H31   C31  O3    109.33  3.000
 IMY  C33   C31  O3    110.66  3.000
 IMY  C32   C31  O3    106.57  3.000
 IMY  H323  C32  H322  108.10  3.000
 IMY  H323  C32  H321  108.20  3.000
 IMY  H322  C32  H321  108.16  3.000
 IMY  H323  C32  C31   111.25  3.000
 IMY  H322  C32  C31   111.71  3.000
 IMY  H321  C32  C31   109.32  3.000
 IMY  H333  C33  H332  108.16  3.000
 IMY  H333  C33  H331  107.75  3.000
 IMY  H332  C33  H331  107.48  3.000
 IMY  H333  C33  C31   110.74  3.000
 IMY  H332  C33  C31   112.90  3.000
 IMY  H331  C33  C31   109.63  3.000
 IMY  C30   O2   C27   119.20  3.000
 IMY  H302  C30  H301  108.78  3.000
 IMY  H302  C30  H30   108.77  3.000
 IMY  H301  C30  H30   109.02  3.000
 IMY  H302  C30  O2    106.44  3.000
 IMY  H301  C30  O2    111.92  3.000
 IMY  H30   C30  O2    111.80  3.000
 IMY  N1    C2   O1    124.31  3.000
 IMY  N1    C2   N2    115.81  3.000
 IMY  O1    C2   N2    119.87  3.000
 IMY  C8    N1   C5    112.73  3.000
 IMY  C8    N1   C2    124.22  3.000
 IMY  C5    N1   C2    119.25  3.000
 IMY  H52   C5   H51   107.81  3.000
 IMY  H52   C5   C6    110.52  3.000
 IMY  H51   C5   C6    109.44  3.000
 IMY  H52   C5   N1    110.08  3.000
 IMY  H51   C5   N1    107.67  3.000
 IMY  C6    C5   N1    111.23  3.000
 IMY  H62   C6   H61   107.51  3.000
 IMY  H62   C6   N3    109.39  3.000
 IMY  H61   C6   N3    112.82  3.000
 IMY  H62   C6   C5    109.31  3.000
 IMY  H61   C6   C5    108.73  3.000
 IMY  N3    C6   C5    109.02  3.000
 IMY  HN3   N3   C7    109.57  3.000
 IMY  HN3   N3   C6    109.73  3.000
 IMY  C7    N3   C6    110.81  3.000
 IMY  H72   C7   H71   107.41  3.000
 IMY  H72   C7   C8    108.42  3.000
 IMY  H71   C7   C8    108.62  3.000
 IMY  H72   C7   N3    112.85  3.000
 IMY  H71   C7   N3    109.41  3.000
 IMY  C8    C7   N3    110.02  3.000
 IMY  H82   C8   H81   107.86  3.000
 IMY  H82   C8   C7    109.97  3.000
 IMY  H81   C8   C7    108.80  3.000
 IMY  H82   C8   N1    109.13  3.000
 IMY  H81   C8   N1    110.96  3.000
 IMY  C7    C8   N1    110.08  3.000
 IMY  C31   O3   C29   121.95  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
 IMY  CONST_01  C16   C15  C14  C13     0.00   0.0  0
 IMY  CONST_02  C16   C17  C18  C13     0.00   0.0  0
 IMY  CONST_03  C17   C18  C13  C14     0.00   0.0  0
 IMY  CONST_04  C17   C16  C15  C14     0.00   0.0  0
 IMY  CONST_05  C18   C13  C14  C15     0.00   0.0  0
 IMY  CONST_06  C18   C17  C16  C15     0.00   0.0  0
 IMY  CONST_07  C23   C22  C21  C20     0.00   0.0  0
 IMY  CONST_08  C23   C24  C19  C20     0.00   0.0  0
 IMY  CONST_09  C24   C19  C20  C21     0.00   0.0  0
 IMY  CONST_10  C24   C23  C22  C21     0.00   0.0  0
 IMY  CONST_11  C19   C20  C21  C22     0.00   0.0  0
 IMY  CONST_12  C19   C24  C23  C22     0.00   0.0  0
 IMY  CONST_13  C25   C34  C29  C28     0.00   0.0  0
 IMY  CONST_14  C25   C26  C27  C28     0.00   0.0  0
 IMY  CONST_15  C26   C27  C28  C29     0.00   0.0  0
 IMY  CONST_16  C26   C25  C34  C29     0.00   0.0  0
 IMY  CONST_17  C27   C28  C29  C34     0.00   0.0  0
 IMY  CONST_18  C27   C26  C25  C34     0.00   0.0  0
 IMY  CONST_19  C28   C29  C34  C1    180.00   0.0  0
 IMY  CONST_20  C26   C25  C34  C1    180.00   0.0  0
 IMY  CONST_21  C15   C14  C13  C3    180.00   0.0  0
 IMY  CONST_22  C17   C18  C13  C3    180.00   0.0  0
 IMY  CONST_23  C21   C20  C19  C4    180.00   0.0  0
 IMY  CONST_24  C23   C24  C19  C4    180.00   0.0  0
 IMY  CONST_25  C4    N5   C1   N2      0.00   0.0  0
 IMY  CONST_26  N5    C1   N2   C3      0.00   0.0  0
 IMY  CONST_27  C34   C1   N2   C3    180.00   0.0  0
 IMY  CONST_28  C34   C1   N5   C4    180.00   0.0  0
 IMY  CONST_29  O3    C29  C34  C1      0.00   0.0  0
 IMY  CONST_30  CL16  C16  C15  C14   180.00   0.0  0
 IMY  CONST_31  CL16  C16  C17  C18   180.00   0.0  0
 IMY  CONST_32  CL22  C22  C21  C20   180.00   0.0  0
 IMY  CONST_33  CL22  C22  C23  C24   180.00   0.0  0
 IMY  CONST_34  O2    C27  C28  C29   180.00   0.0  0
 IMY  CONST_35  O3    C29  C34  C25   180.00   0.0  0
 IMY  CONST_36  O2    C27  C26  C25   180.00   0.0  0
 IMY  CONST_37  O3    C29  C28  C27   180.00   0.0  0
 IMY  CONST_39  C5    N1   C2   N2    180.00   0.0  0
 IMY  CONST_42  C2    N2   C1   N5    180.00   0.0  0
 IMY  CONST_43  C2    N2   C1   C34     0.00   0.0  0
 IMY  CONST_44  H25   C25  C34  C1      0.00   0.0  0
 IMY  CONST_45  H14   C14  C13  C3      0.00   0.0  0
 IMY  CONST_46  H18   C18  C13  C3      0.00   0.0  0
 IMY  CONST_47  H20   C20  C19  C4      0.00   0.0  0
 IMY  CONST_48  H24   C24  C19  C4      0.00   0.0  0
 IMY  CONST_49  H15   C15  C14  C13   180.00   0.0  0
 IMY  CONST_50  H17   C17  C18  C13   180.00   0.0  0
 IMY  CONST_51  H23   C23  C22  C21   180.00   0.0  0
 IMY  CONST_52  H21   C21  C22  C23   180.00   0.0  0
 IMY  CONST_53  H26   C26  C27  C28   180.00   0.0  0
 IMY  CONST_54  H28   C28  C29  C34   180.00   0.0  0
 IMY  Var_01    C29   C34  C1   N2     46.36  30.0  2
 IMY  Var_02    N3    C6   C5   N1    -56.29  30.0  1
 IMY  Var_03    N3    C7   C8   N1     56.16  30.0  1
 IMY  Var_04    C7    C8   N1   C5    -53.67  30.0  1
 IMY  Var_05    C7    N3   C6   C5     60.16  30.0  1
 IMY  Var_06    C8    N1   C5   C6     54.33  30.0  1
 IMY  Var_07    C8    C7   N3   C6    -60.71  30.0  1
 IMY  Var_08    C32   C31  O3   C29   161.46  30.0  3
 IMY  Var_09    H30   C30  O2   C27    62.16  30.0  3
 IMY  Var_10    H321  C32  C31  O3   -179.68  30.0  3
 IMY  Var_11    H331  C33  C31  O3    179.32  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
 IMY  chir_01  C3  N2  C4  C13  negativ
 IMY  chir_02  C4  N5  C3  C19  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
 IMY  plan-1  C3    0.020
 IMY  plan-1  C13   0.020
 IMY  plan-1  C14   0.020
 IMY  plan-1  C15   0.020
 IMY  plan-1  C16   0.020
 IMY  plan-1  C17   0.020
 IMY  plan-1  C18   0.020
 IMY  plan-1  CL16  0.020
 IMY  plan-1  H14   0.020
 IMY  plan-1  H15   0.020
 IMY  plan-1  H17   0.020
 IMY  plan-1  H18   0.020
 IMY  plan-2  C4    0.020
 IMY  plan-2  C20   0.020
 IMY  plan-2  C21   0.020
 IMY  plan-2  C22   0.020
 IMY  plan-2  C23   0.020
 IMY  plan-2  C24   0.020
 IMY  plan-2  C19   0.020
 IMY  plan-2  CL22  0.020
 IMY  plan-2  H20   0.020
 IMY  plan-2  H21   0.020
 IMY  plan-2  H23   0.020
 IMY  plan-2  H24   0.020
 IMY  plan-3  C1    0.020
 IMY  plan-3  C28   0.020
 IMY  plan-3  C29   0.020
 IMY  plan-3  C34   0.020
 IMY  plan-3  C25   0.020
 IMY  plan-3  C26   0.020
 IMY  plan-3  C27   0.020
 IMY  plan-3  O2    0.020
 IMY  plan-3  H28   0.020
 IMY  plan-3  H25   0.020
 IMY  plan-3  H26   0.020
 IMY  plan-3  O3    0.020
 IMY  plan-4  C1    0.020
 IMY  plan-4  N2    0.020
 IMY  plan-4  C3    0.020
 IMY  plan-4  C4    0.020
 IMY  plan-4  N5    0.020
 IMY  plan-4  C34   0.020
 IMY  plan-4  C2    0.020
 IMY  plan-4  O1    0.020
 IMY  plan-4  N1    0.020
 IMY  plan-4  C5    0.020
 IMY  plan-4  C8    0.020

