# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 21:20:09 2020
#   Inital geometry file: a 215 line input string
#   Ligand name: 7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(C(O)=O)c2cccc(N3CCCn4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)c12
#
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
 ECM  ECM  '7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid'  ligand  88  50  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ECM
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
 ECM  C10   C   CH2    0  -0.181   3.3841   1.5954  -0.3941
 ECM  C13   C   CR5    0   0.057  -0.4104   1.0576  -0.6303
 ECM  C15   C   C      0   0.496  -0.7356  -1.2748   0.3410
 ECM  C17   C   CR6    0   0.286  -1.3074  -3.5845   0.5824
 ECM  C20   C   CR16   0  -0.367  -0.7903  -6.1905   1.5511
 ECM  C21   C   CR56   0   0.023  -0.3160  -5.8082   0.2914
 ECM  C22   C   CR56   0   0.353  -0.5802  -4.5006  -0.1854
 ECM  C26   C   CR5    0  -0.212   0.4403  -6.4809  -0.7239
 ECM  C02   C   CR6    0   0.220   7.5648   2.0258  -0.7389
 ECM  C03   C   CR6    0  -0.218   8.2320   2.5988   0.3369
 ECM  C05   C   CR6    0   0.209   7.5701   3.0059   1.4968
 ECM  C06   C   CH3    0  -0.722   8.3005   3.6250   2.6492
 ECM  C07   C   CR16   0  -0.442   6.1973   2.8248   1.5566
 ECM  C08   C   CR6    0   0.434   5.4958   2.2548   0.4952
 ECM  C11   C   CH2    0  -0.454   1.9393   1.5774   0.0582
 ECM  C12   C   CH2    0  -0.550   1.0266   1.0073  -1.0289
 ECM  C14   C   CR5    0   0.125  -1.1725   0.0891  -0.0363
 ECM  C18   C   CR16   0  -0.315  -1.7588  -3.9911   1.8233
 ECM  C19   C   CR16   0  -0.271  -1.5051  -5.2817   2.3044
 ECM  C25   C   CR15   0  -0.055   0.5888  -5.5740  -1.7352
 ECM  C27   C   C      0   0.342   0.9809  -7.8764  -0.7268
 ECM  C30   C   CH2    0  -0.362  -2.8688  -2.0799  -0.6137
 ECM  C31   C   CH2    0  -0.431  -3.9472  -1.4228   0.2336
 ECM  C32   C   CH2    0  -0.356  -3.3998  -0.2185   0.9883
 ECM  C35   C   CR56   0   0.292  -2.5441   1.8332  -0.2748
 ECM  C36   C   CR56   0   0.042  -1.2740   2.1793  -0.7924
 ECM  C37   C   CR16   0  -0.397  -1.0597   3.4478  -1.3368
 ECM  C38   C   CR16   0  -0.217  -2.0967   4.3501  -1.3560
 ECM  C39   C   CR6    0  -0.175  -3.3497   3.9780  -0.8483
 ECM  C41   C   CR6    0   0.133  -3.6274   2.7323  -0.3046
 ECM  C42   C   CR5    0  -0.254  -4.9823   2.3817   0.1340
 ECM  C43   C   CR5    0   0.436  -5.5864   2.6627   1.3428
 ECM  C44   C   CH3    0  -0.753  -5.0524   3.3710   2.5327
 ECM  C48   C   CR5    0   0.277  -5.9624   1.7021  -0.6169
 ECM  C49   C   CH3    0  -0.748  -5.8422   1.2061  -2.0157
 ECM  C50   C   CR16   0  -0.472   6.1834   1.8587  -0.6461
 ECM  N16   N   NT     0  -0.558  -1.6171  -2.2808   0.1122
 ECM  N23   N   NR5    0  -0.527  -0.0160  -4.3888  -1.4307
 ECM  N34   N   NR5    0  -0.593  -2.4587   0.5485   0.1872
 ECM  N45   N   NR5    0  -0.322  -6.8254   2.1408   1.2671
 ECM  N47   N   N      0  -0.312  -7.0700   1.5653   0.0863
 ECM  O09   O   O2     0  -0.478   4.1666   2.1278   0.6629
 ECM  O28   O   OC    -1  -0.607   1.6053  -8.2317  -1.7484
 ECM  O29   O   O      0  -0.599   0.7658  -8.5679   0.2911
 ECM  O33   O   O      0  -0.455   0.3767  -1.4693   0.8063
 ECM  CL40  CL  CL     0  -0.130  -4.6236   5.1537  -0.9363
 ECM  H1    H   HCH2   0   0.224   3.7162   0.5808  -0.6441
 ECM  H2    H   HCH2   0   0.223   3.4948   2.2112  -1.2946
 ECM  H3    H   HCR6   0   0.243  -0.5938  -7.1873   1.9191
 ECM  H4    H   HCH3   0   0.259  -1.0077  -2.8926  -2.5348
 ECM  H5    H   HCH3   0   0.253   0.5711  -2.4152  -1.8747
 ECM  H6    H   HCH3   0   0.270   0.4749  -3.5240  -3.2371
 ECM  H7    H   HCH3   0   0.251   8.7910   2.4290  -2.4614
 ECM  H8    H   HCH3   0   0.251   9.0510   0.8449  -1.7557
 ECM  H9    H   HCH3   0   0.251   7.5949   1.1562  -2.6963
 ECM  H10   H   HCH3   0   0.251   8.7997   4.5489   2.3537
 ECM  H11   H   HCH3   0   0.251   7.6130   3.8582   3.4602
 ECM  H12   H   HCH3   0   0.251   9.0690   2.9576   3.0415
 ECM  H13   H   HCR6   0   0.260   5.6567   3.1362   2.4425
 ECM  H14   H   HCH2   0   0.245   1.8415   0.9671   0.9580
 ECM  H15   H   HCH2   0   0.240   1.6222   2.5922   0.3132
 ECM  H16   H   HCH2   0   0.251   1.3262  -0.0175  -1.2559
 ECM  H17   H   HCH2   0   0.243   1.1593   1.5765  -1.9537
 ECM  H18   H   HCR6   0   0.249  -2.3214  -3.2904   2.4277
 ECM  H19   H   HCR6   0   0.247  -1.8781  -5.5618   3.2808
 ECM  H20   H   HCR5   0   0.282   1.0987  -5.6886  -2.6794
 ECM  H21   H   HCH2   0   0.289  -3.2050  -3.0516  -0.9707
 ECM  H22   H   HCH2   0   0.267  -2.6692  -1.4798  -1.5044
 ECM  H23   H   HCH2   0   0.254  -4.7727  -1.1330  -0.4190
 ECM  H24   H   HCH2   0   0.253  -4.3554  -2.1274   0.9613
 ECM  H25   H   HCH2   0   0.304  -4.2056   0.4258   1.3201
 ECM  H26   H   HCH2   0   0.270  -2.8796  -0.5451   1.8908
 ECM  H27   H   HCR6   0   0.255  -0.0925   3.7256  -1.7369
 ECM  H28   H   HCR6   0   0.273  -1.9564   5.3402  -1.7669
 ECM  H29   H   HCH3   0   0.262  -5.6511   4.2458   2.7901
 ECM  H30   H   HCH3   0   0.260  -5.0178   2.7233   3.4103
 ECM  H31   H   HCH3   0   0.261  -4.0385   3.7118   2.3322
 ECM  H32   H   HCH3   0   0.255  -8.4965   3.0893   2.1177
 ECM  H33   H   HCH3   0   0.266  -8.4822   1.3185   2.1958
 ECM  H34   H   HCH3   0   0.258  -7.4277   2.2563   3.2557
 ECM  H35   H   HCH3   0   0.238  -4.9865   0.5393  -2.1352
 ECM  H36   H   HCH3   0   0.250  -6.7372   0.6633  -2.3154
 ECM  H37   H   HCH3   0   0.249  -5.7013   2.0335  -2.7135
 ECM  H38   H   HCR6   0   0.278   5.6683   1.4128  -1.4863
 ECM  C24   C   CH3    0  -0.544  -0.0014  -3.2369  -2.3034
 ECM  C46   C   CH3    0  -0.521  -7.8668   2.2113   2.2621
 ECM  C01   C   CH3    0  -0.723   8.2870   1.5912  -1.9779
 ECM  CL04  CL  CL     0  -0.139   9.9556   2.8218   0.2352

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
 ECM  C01   C02   single    1.499  0.020  1.499
 ECM  C02   C50   aromatic  1.394  0.020  1.394
 ECM  C02   C03   aromatic  1.390  0.020  1.390
 ECM  C50   C08   aromatic  1.390  0.020  1.390
 ECM  CL04  C03   single    1.741  0.020  1.741
 ECM  C03   C05   aromatic  1.396  0.020  1.396
 ECM  O29   C27   deloc     1.249  0.020  1.249
 ECM  C08   O09   single    1.346  0.020  1.346
 ECM  C08   C07   aromatic  1.394  0.020  1.394
 ECM  O09   C10   single    1.419  0.020  1.419
 ECM  C11   C12   single    1.530  0.020  1.530
 ECM  C11   C10   single    1.514  0.020  1.514
 ECM  C12   C13   single    1.492  0.020  1.492
 ECM  C25   N23   aromatic  1.365  0.020  1.365
 ECM  C25   C26   aromatic  1.367  0.020  1.367
 ECM  C24   N23   single    1.445  0.020  1.445
 ECM  C27   C26   single    1.497  0.020  1.497
 ECM  C27   O28   deloc     1.249  0.020  1.249
 ECM  N23   C22   aromatic  1.372  0.020  1.372
 ECM  C05   C07   aromatic  1.386  0.020  1.386
 ECM  C05   C06   single    1.498  0.020  1.498
 ECM  C26   C21   aromatic  1.434  0.020  1.434
 ECM  C13   C36   aromatic  1.425  0.020  1.425
 ECM  C13   C14   aromatic  1.368  0.020  1.368
 ECM  C22   C21   aromatic  1.417  0.020  1.417
 ECM  C22   C17   aromatic  1.399  0.020  1.399
 ECM  C21   C20   aromatic  1.399  0.020  1.399
 ECM  C37   C36   aromatic  1.397  0.020  1.397
 ECM  C37   C38   aromatic  1.375  0.020  1.375
 ECM  O33   C15   double    1.221  0.020  1.221
 ECM  C36   C35   aromatic  1.415  0.020  1.415
 ECM  C15   C14   single    1.481  0.020  1.481
 ECM  C15   N16   single    1.357  0.020  1.357
 ECM  C14   N34   aromatic  1.384  0.020  1.384
 ECM  C17   N16   single    1.420  0.020  1.420
 ECM  C17   C18   aromatic  1.382  0.020  1.382
 ECM  N16   C30   single    1.461  0.020  1.461
 ECM  C20   C19   aromatic  1.380  0.020  1.380
 ECM  C38   C39   aromatic  1.402  0.020  1.402
 ECM  C30   C31   single    1.521  0.020  1.521
 ECM  C35   N34   aromatic  1.368  0.020  1.368
 ECM  C35   C41   aromatic  1.408  0.020  1.408
 ECM  C18   C19   aromatic  1.401  0.020  1.401
 ECM  N34   C32   single    1.455  0.020  1.455
 ECM  C39   C41   aromatic  1.387  0.020  1.387
 ECM  C39   CL40  single    1.736  0.020  1.736
 ECM  C41   C42   single    1.467  0.020  1.467
 ECM  C31   C32   single    1.523  0.020  1.523
 ECM  C44   C43   single    1.484  0.020  1.484
 ECM  C42   C43   aromatic  1.380  0.020  1.380
 ECM  C42   C48   aromatic  1.409  0.020  1.409
 ECM  C43   N45   aromatic  1.347  0.020  1.347
 ECM  C48   C49   single    1.489  0.020  1.489
 ECM  C48   N47   aromatic  1.319  0.020  1.319
 ECM  N45   N47   aromatic  1.336  0.020  1.336
 ECM  N45   C46   single    1.442  0.020  1.442
 ECM  C10   H1    single    0.970  0.020  1.090
 ECM  C10   H2    single    0.970  0.020  1.090
 ECM  C20   H3    single    0.930  0.020  1.080
 ECM  C24   H4    single    0.970  0.020  1.090
 ECM  C24   H5    single    0.970  0.020  1.090
 ECM  C24   H6    single    0.970  0.020  1.090
 ECM  C01   H7    single    0.970  0.020  1.090
 ECM  C01   H8    single    0.970  0.020  1.090
 ECM  C01   H9    single    0.970  0.020  1.090
 ECM  C06   H10   single    0.970  0.020  1.090
 ECM  C06   H11   single    0.970  0.020  1.090
 ECM  C06   H12   single    0.970  0.020  1.090
 ECM  C07   H13   single    0.930  0.020  1.080
 ECM  C11   H14   single    0.970  0.020  1.090
 ECM  C11   H15   single    0.970  0.020  1.090
 ECM  C12   H16   single    0.970  0.020  1.090
 ECM  C12   H17   single    0.970  0.020  1.090
 ECM  C18   H18   single    0.930  0.020  1.080
 ECM  C19   H19   single    0.930  0.020  1.080
 ECM  C25   H20   single    0.930  0.020  1.080
 ECM  C30   H21   single    0.970  0.020  1.090
 ECM  C30   H22   single    0.970  0.020  1.090
 ECM  C31   H23   single    0.970  0.020  1.090
 ECM  C31   H24   single    0.970  0.020  1.090
 ECM  C32   H25   single    0.970  0.020  1.090
 ECM  C32   H26   single    0.970  0.020  1.090
 ECM  C37   H27   single    0.930  0.020  1.080
 ECM  C38   H28   single    0.930  0.020  1.080
 ECM  C44   H29   single    0.970  0.020  1.090
 ECM  C44   H30   single    0.970  0.020  1.090
 ECM  C44   H31   single    0.970  0.020  1.090
 ECM  C46   H32   single    0.970  0.020  1.090
 ECM  C46   H33   single    0.970  0.020  1.090
 ECM  C46   H34   single    0.970  0.020  1.090
 ECM  C49   H35   single    0.970  0.020  1.090
 ECM  C49   H36   single    0.970  0.020  1.090
 ECM  C49   H37   single    0.970  0.020  1.090
 ECM  C50   H38   single    0.930  0.020  1.080

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
 ECM  H2    C10  H1   107.57  3.000
 ECM  H2    C10  O09  110.20  3.000
 ECM  H1    C10  O09  110.49  3.000
 ECM  H2    C10  C11  110.39  3.000
 ECM  H1    C10  C11  110.25  3.000
 ECM  O09   C10  C11  107.95  3.000
 ECM  C36   C13  C14  105.61  3.000
 ECM  C14   C13  C12  128.95  3.000
 ECM  C36   C13  C12  125.44  3.000
 ECM  O33   C15  N16  122.54  3.000
 ECM  N16   C15  C14  116.63  3.000
 ECM  O33   C15  C14  120.82  3.000
 ECM  N16   C17  C18  119.76  3.000
 ECM  C18   C17  C22  118.03  3.000
 ECM  N16   C17  C22  122.19  3.000
 ECM  H3    C20  C19  121.05  3.000
 ECM  H3    C20  C21  119.80  3.000
 ECM  C19   C20  C21  119.15  3.000
 ECM  C26   C21  C22  107.05  3.000
 ECM  C22   C21  C20  119.47  3.000
 ECM  C26   C21  C20  133.49  3.000
 ECM  N23   C22  C21  107.70  3.000
 ECM  C21   C22  C17  121.11  3.000
 ECM  N23   C22  C17  131.19  3.000
 ECM  C27   C26  C25  125.32  3.000
 ECM  C27   C26  C21  129.01  3.000
 ECM  C25   C26  C21  105.67  3.000
 ECM  C50   C02  C03  118.26  3.000
 ECM  C03   C02  C01  121.89  3.000
 ECM  C50   C02  C01  119.85  3.000
 ECM  CL04  C03  C05  118.72  3.000
 ECM  C05   C03  C02  122.40  3.000
 ECM  CL04  C03  C02  118.88  3.000
 ECM  C07   C05  C06  120.24  3.000
 ECM  C06   C05  C03  121.90  3.000
 ECM  C07   C05  C03  117.86  3.000
 ECM  H12   C06  H11  107.95  3.000
 ECM  H12   C06  H10  107.05  3.000
 ECM  H11   C06  H10  108.03  3.000
 ECM  H12   C06  C05  111.54  3.000
 ECM  H11   C06  C05  110.72  3.000
 ECM  H10   C06  C05  111.38  3.000
 ECM  H13   C07  C08  119.27  3.000
 ECM  H13   C07  C05  119.46  3.000
 ECM  C08   C07  C05  121.27  3.000
 ECM  O09   C08  C50  124.34  3.000
 ECM  O09   C08  C07  116.15  3.000
 ECM  C50   C08  C07  119.52  3.000
 ECM  H15   C11  H14  107.50  3.000
 ECM  H15   C11  C12  109.80  3.000
 ECM  H14   C11  C12  108.90  3.000
 ECM  H15   C11  C10  109.59  3.000
 ECM  H14   C11  C10  109.78  3.000
 ECM  C12   C11  C10  111.19  3.000
 ECM  H17   C12  H16  106.22  3.000
 ECM  H17   C12  C11  109.54  3.000
 ECM  H16   C12  C11  109.51  3.000
 ECM  H17   C12  C13  108.98  3.000
 ECM  H16   C12  C13  110.59  3.000
 ECM  C11   C12  C13  111.85  3.000
 ECM  N34   C14  C15  122.59  3.000
 ECM  N34   C14  C13  110.66  3.000
 ECM  C15   C14  C13  126.74  3.000
 ECM  H18   C18  C19  119.91  3.000
 ECM  H18   C18  C17  118.72  3.000
 ECM  C19   C18  C17  121.37  3.000
 ECM  H19   C19  C18  119.08  3.000
 ECM  H19   C19  C20  120.05  3.000
 ECM  C18   C19  C20  120.88  3.000
 ECM  H20   C25  N23  119.78  3.000
 ECM  H20   C25  C26  128.93  3.000
 ECM  N23   C25  C26  111.28  3.000
 ECM  O29   C27  O28  126.52  3.000
 ECM  O28   C27  C26  116.59  3.000
 ECM  O29   C27  C26  116.90  3.000
 ECM  H22   C30  H21  106.23  3.000
 ECM  H22   C30  N16  108.91  3.000
 ECM  H21   C30  N16  107.75  3.000
 ECM  H22   C30  C31  110.27  3.000
 ECM  H21   C30  C31  110.45  3.000
 ECM  N16   C30  C31  112.96  3.000
 ECM  H24   C31  H23  106.68  3.000
 ECM  H24   C31  C32  108.32  3.000
 ECM  H23   C31  C32  110.99  3.000
 ECM  H24   C31  C30  110.95  3.000
 ECM  H23   C31  C30  108.54  3.000
 ECM  C32   C31  C30  111.28  3.000
 ECM  H26   C32  H25  106.20  3.000
 ECM  H26   C32  N34  107.74  3.000
 ECM  H25   C32  N34  109.64  3.000
 ECM  H26   C32  C31  110.15  3.000
 ECM  H25   C32  C31  110.77  3.000
 ECM  N34   C32  C31  112.12  3.000
 ECM  N34   C35  C41  130.91  3.000
 ECM  C41   C35  C36  121.79  3.000
 ECM  N34   C35  C36  107.30  3.000
 ECM  C37   C36  C35  120.17  3.000
 ECM  C35   C36  C13  108.05  3.000
 ECM  C37   C36  C13  131.77  3.000
 ECM  H27   C37  C38  120.01  3.000
 ECM  H27   C37  C36  120.93  3.000
 ECM  C38   C37  C36  119.05  3.000
 ECM  H28   C38  C39  119.77  3.000
 ECM  H28   C38  C37  120.56  3.000
 ECM  C39   C38  C37  119.66  3.000
 ECM  CL40  C39  C41  118.76  3.000
 ECM  CL40  C39  C38  117.24  3.000
 ECM  C41   C39  C38  123.99  3.000
 ECM  C42   C41  C39  121.12  3.000
 ECM  C42   C41  C35  123.48  3.000
 ECM  C39   C41  C35  115.32  3.000
 ECM  C48   C42  C43  105.10  3.000
 ECM  C48   C42  C41  126.75  3.000
 ECM  C43   C42  C41  128.14  3.000
 ECM  N45   C43  C44  124.13  3.000
 ECM  N45   C43  C42  105.94  3.000
 ECM  C44   C43  C42  129.93  3.000
 ECM  H31   C44  H30  107.72  3.000
 ECM  H31   C44  H29  107.68  3.000
 ECM  H30   C44  H29  107.68  3.000
 ECM  H31   C44  C43  109.69  3.000
 ECM  H30   C44  C43  111.89  3.000
 ECM  H29   C44  C43  111.99  3.000
 ECM  N47   C48  C49  122.28  3.000
 ECM  N47   C48  C42  110.48  3.000
 ECM  C49   C48  C42  127.23  3.000
 ECM  H37   C49  H36  107.94  3.000
 ECM  H37   C49  H35  106.98  3.000
 ECM  H36   C49  H35  108.05  3.000
 ECM  H37   C49  C48  111.01  3.000
 ECM  H36   C49  C48  110.99  3.000
 ECM  H35   C49  C48  111.69  3.000
 ECM  H38   C50  C08  121.30  3.000
 ECM  H38   C50  C02  118.00  3.000
 ECM  C08   C50  C02  120.70  3.000
 ECM  C30   N16  C17  118.53  3.000
 ECM  C30   N16  C15  122.58  3.000
 ECM  C17   N16  C15  118.89  3.000
 ECM  C25   N23  C24  123.56  3.000
 ECM  C24   N23  C22  128.12  3.000
 ECM  C25   N23  C22  108.30  3.000
 ECM  C35   N34  C32  129.86  3.000
 ECM  C32   N34  C14  121.01  3.000
 ECM  C35   N34  C14  108.38  3.000
 ECM  N47   N45  C46  119.91  3.000
 ECM  C46   N45  C43  127.35  3.000
 ECM  N47   N45  C43  112.65  3.000
 ECM  N45   N47  C48  105.83  3.000
 ECM  C08   O09  C10  119.16  3.000
 ECM  H6    C24  H5   107.88  3.000
 ECM  H6    C24  H4   107.83  3.000
 ECM  H5    C24  H4   109.33  3.000
 ECM  H6    C24  N23  108.21  3.000
 ECM  H5    C24  N23  111.64  3.000
 ECM  H4    C24  N23  111.79  3.000
 ECM  H34   C46  H33  108.57  3.000
 ECM  H34   C46  H32  108.73  3.000
 ECM  H33   C46  H32  109.06  3.000
 ECM  H34   C46  N45  109.94  3.000
 ECM  H33   C46  N45  109.07  3.000
 ECM  H32   C46  N45  111.42  3.000
 ECM  H9    C01  H8   107.84  3.000
 ECM  H9    C01  H7   107.96  3.000
 ECM  H8    C01  H7   106.99  3.000
 ECM  H9    C01  C02  110.80  3.000
 ECM  H8    C01  C02  111.56  3.000
 ECM  H7    C01  C02  111.49  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
 ECM  CONST_01  C38   C37  C36  C13   180.00   0.0  0
 ECM  CONST_02  N34   C35  C36  C13     0.00   0.0  0
 ECM  CONST_03  C41   C35  C36  C13   180.00   0.0  0
 ECM  CONST_04  C25   N23  C22  C17   180.00   0.0  0
 ECM  CONST_05  C26   C21  C22  C17   180.00   0.0  0
 ECM  CONST_06  C20   C21  C22  C17     0.00   0.0  0
 ECM  CONST_07  C20   C19  C18  C17     0.00   0.0  0
 ECM  CONST_08  C25   C26  C21  C20   180.00   0.0  0
 ECM  CONST_09  N23   C22  C21  C20   180.00   0.0  0
 ECM  CONST_10  N23   C25  C26  C21     0.00   0.0  0
 ECM  CONST_11  C25   N23  C22  C21     0.00   0.0  0
 ECM  CONST_12  C18   C17  C22  C21     0.00   0.0  0
 ECM  CONST_13  C18   C19  C20  C21     0.00   0.0  0
 ECM  CONST_14  C26   C25  N23  C22     0.00   0.0  0
 ECM  CONST_15  C25   C26  C21  C22     0.00   0.0  0
 ECM  CONST_16  C19   C20  C21  C22     0.00   0.0  0
 ECM  CONST_17  C19   C18  C17  C22     0.00   0.0  0
 ECM  CONST_18  N23   C22  C21  C26     0.00   0.0  0
 ECM  CONST_19  C19   C20  C21  C26   180.00   0.0  0
 ECM  CONST_20  C07   C08  C50  C02     0.00   0.0  0
 ECM  CONST_21  C07   C05  C03  C02     0.00   0.0  0
 ECM  CONST_22  C08   C50  C02  C03     0.00   0.0  0
 ECM  CONST_23  C08   C07  C05  C03     0.00   0.0  0
 ECM  CONST_24  C50   C02  C03  C05     0.00   0.0  0
 ECM  CONST_25  C50   C08  C07  C05     0.00   0.0  0
 ECM  CONST_26  C37   C36  C13  C14   180.00   0.0  0
 ECM  CONST_27  C35   C36  C13  C14     0.00   0.0  0
 ECM  CONST_28  N23   C22  C17  C18   180.00   0.0  0
 ECM  CONST_29  C38   C37  C36  C35     0.00   0.0  0
 ECM  CONST_30  C38   C39  C41  C35     0.00   0.0  0
 ECM  CONST_33  C39   C38  C37  C36     0.00   0.0  0
 ECM  CONST_34  C39   C41  C35  C36     0.00   0.0  0
 ECM  CONST_35  C42   C41  C35  C36   180.00   0.0  0
 ECM  CONST_36  N34   C35  C36  C37   180.00   0.0  0
 ECM  CONST_37  C41   C35  C36  C37     0.00   0.0  0
 ECM  CONST_38  C41   C39  C38  C37     0.00   0.0  0
 ECM  CONST_39  C42   C41  C39  C38   180.00   0.0  0
 ECM  CONST_40  N34   C35  C41  C39   180.00   0.0  0
 ECM  CONST_43  N45   C43  C42  C41   180.00   0.0  0
 ECM  CONST_44  N47   C48  C42  C41   180.00   0.0  0
 ECM  CONST_45  N34   C35  C41  C42     0.00   0.0  0
 ECM  CONST_46  N47   N45  C43  C42     0.00   0.0  0
 ECM  CONST_47  N45   N47  C48  C42     0.00   0.0  0
 ECM  CONST_48  N47   C48  C42  C43     0.00   0.0  0
 ECM  CONST_49  C48   N47  N45  C43     0.00   0.0  0
 ECM  CONST_50  N45   C43  C42  C48     0.00   0.0  0
 ECM  CONST_51  N16   C17  C22  C21   180.00   0.0  0
 ECM  CONST_52  N16   C17  C18  C19   180.00   0.0  0
 ECM  CONST_53  N23   C22  C17  N16     0.00   0.0  0
 ECM  CONST_54  C24   N23  C22  C17     0.00   0.0  0
 ECM  CONST_55  C27   C26  C21  C20     0.00   0.0  0
 ECM  CONST_56  C24   N23  C22  C21   180.00   0.0  0
 ECM  CONST_57  C27   C26  C21  C22   180.00   0.0  0
 ECM  CONST_58  C26   C25  N23  C24   180.00   0.0  0
 ECM  CONST_59  C08   C50  C02  C01   180.00   0.0  0
 ECM  CONST_60  C05   C03  C02  C01   180.00   0.0  0
 ECM  CONST_61  O09   C08  C50  C02   180.00   0.0  0
 ECM  CONST_62  C06   C05  C03  C02   180.00   0.0  0
 ECM  CONST_63  O09   C08  C07  C05   180.00   0.0  0
 ECM  CONST_64  C08   C07  C05  C06   180.00   0.0  0
 ECM  CONST_65  CL04  C03  C05  C07   180.00   0.0  0
 ECM  CONST_66  C37   C36  C13  C12     0.00   0.0  0
 ECM  CONST_67  C35   C36  C13  C12   180.00   0.0  0
 ECM  CONST_68  N23   C25  C26  C27   180.00   0.0  0
 ECM  CONST_69  CL40  C39  C41  C35   180.00   0.0  0
 ECM  CONST_70  CL40  C39  C38  C37   180.00   0.0  0
 ECM  CONST_71  C44   C43  C42  C41     0.00   0.0  0
 ECM  CONST_72  C49   C48  C42  C41     0.00   0.0  0
 ECM  CONST_73  CL40  C39  C41  C42     0.00   0.0  0
 ECM  CONST_74  C46   N45  C43  C42   180.00   0.0  0
 ECM  CONST_75  C49   C48  C42  C43   180.00   0.0  0
 ECM  CONST_76  C48   C42  C43  C44   180.00   0.0  0
 ECM  CONST_77  N47   N45  C43  C44   180.00   0.0  0
 ECM  CONST_78  C48   N47  N45  C46   180.00   0.0  0
 ECM  CONST_79  N45   N47  C48  C49   180.00   0.0  0
 ECM  CONST_80  CL04  C03  C02  C50   180.00   0.0  0
 ECM  CONST_81  H27   C37  C36  C13     0.00   0.0  0
 ECM  CONST_82  H19   C19  C18  C17   180.00   0.0  0
 ECM  CONST_83  H18   C18  C19  C20   180.00   0.0  0
 ECM  CONST_84  H20   C25  C26  C21   180.00   0.0  0
 ECM  CONST_85  H3    C20  C21  C22   180.00   0.0  0
 ECM  CONST_86  H38   C50  C02  C03   180.00   0.0  0
 ECM  CONST_87  H13   C07  C05  C03   180.00   0.0  0
 ECM  CONST_88  H28   C38  C37  C36   180.00   0.0  0
 ECM  Var_01    C50   C08  O09  C10    -2.04  30.0  3
 ECM  Var_02    O29   C27  C26  C21    -0.68  30.0  2
 ECM  Var_03    C36   C13  C12  C11    84.94  30.0  2
 ECM  Var_04    H4    C24  N23  C22   -57.67  30.0  2
 ECM  Var_05    H7    C01  C02  C03   -60.50  30.0  2
 ECM  Var_06    H10   C06  C05  C03    60.62  30.0  2
 ECM  Var_07    H29   C44  C43  C42   121.34  30.0  2
 ECM  Var_08    H35   C49  C48  C42    55.79  30.0  2
 ECM  Var_09    H32   C46  N45  C43    90.42  30.0  2
 ECM  Var_10    C13   C12  C11  C10  -176.61  30.0  3
 ECM  Var_11    C11   C10  O09  C08  -179.52  30.0  3
 ECM  Var_12    O09   C10  C11  C12  -179.72  30.0  3

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
 ECM  plan-1  C41   0.020
 ECM  plan-1  C42   0.020
 ECM  plan-1  C43   0.020
 ECM  plan-1  C44   0.020
 ECM  plan-1  C48   0.020
 ECM  plan-1  C49   0.020
 ECM  plan-1  N45   0.020
 ECM  plan-1  N47   0.020
 ECM  plan-1  C46   0.020
 ECM  plan-2  C02   0.020
 ECM  plan-2  C03   0.020
 ECM  plan-2  C05   0.020
 ECM  plan-2  C06   0.020
 ECM  plan-2  C07   0.020
 ECM  plan-2  C08   0.020
 ECM  plan-2  C50   0.020
 ECM  plan-2  O09   0.020
 ECM  plan-2  H13   0.020
 ECM  plan-2  H38   0.020
 ECM  plan-2  C01   0.020
 ECM  plan-2  CL04  0.020
 ECM  plan-3  C13   0.020
 ECM  plan-3  C15   0.020
 ECM  plan-3  C12   0.020
 ECM  plan-3  C14   0.020
 ECM  plan-3  C32   0.020
 ECM  plan-3  C35   0.020
 ECM  plan-3  C36   0.020
 ECM  plan-3  C37   0.020
 ECM  plan-3  C38   0.020
 ECM  plan-3  C39   0.020
 ECM  plan-3  C41   0.020
 ECM  plan-3  C42   0.020
 ECM  plan-3  N34   0.020
 ECM  plan-3  CL40  0.020
 ECM  plan-3  H27   0.020
 ECM  plan-3  H28   0.020
 ECM  plan-4  C17   0.020
 ECM  plan-4  C20   0.020
 ECM  plan-4  C21   0.020
 ECM  plan-4  C22   0.020
 ECM  plan-4  C26   0.020
 ECM  plan-4  C18   0.020
 ECM  plan-4  C19   0.020
 ECM  plan-4  C25   0.020
 ECM  plan-4  C27   0.020
 ECM  plan-4  N16   0.020
 ECM  plan-4  N23   0.020
 ECM  plan-4  H3    0.020
 ECM  plan-4  H18   0.020
 ECM  plan-4  H19   0.020
 ECM  plan-4  H20   0.020
 ECM  plan-4  C24   0.020
 ECM  plan-5  C15   0.020
 ECM  plan-5  C17   0.020
 ECM  plan-5  C14   0.020
 ECM  plan-5  C30   0.020
 ECM  plan-5  N16   0.020
 ECM  plan-5  O33   0.020
 ECM  plan-6  C26   0.020
 ECM  plan-6  C27   0.020
 ECM  plan-6  O28   0.020
 ECM  plan-6  O29   0.020

