# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 10:44:00 2021
#   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  89  50  .  2021-08-08  2022-11-17
;
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  -0.197  13.2796  29.9655  33.4214
 ECM  C13   C   CR5   0   0.026  15.3138  31.9975  34.4163
 ECM  C15   C   C     0   0.494  14.3275  34.2088  35.2253
 ECM  C17   C   CR6   0   0.301  14.0930  36.4894  35.8994
 ECM  C20   C   CR16  0  -0.371  12.5825  38.8733  36.1057
 ECM  C21   C   CR56  0   0.069  13.4144  38.6669  35.0003
 ECM  C22   C   CR56  0   0.358  14.1633  37.4722  34.9073
 ECM  C26   C   CR5   0  -0.185  13.7302  39.4285  33.8249
 ECM  C02   C   CR6   0   0.213  15.5645  25.7870  32.7794
 ECM  C03   C   CR6   0  -0.220  14.9835  25.2883  33.9464
 ECM  C05   C   CR6   0   0.225  14.0761  26.0227  34.7000
 ECM  C06   C   CH3   0  -0.724  13.4548  25.4711  35.9475
 ECM  C07   C   CR16  0  -0.462  13.7498  27.3075  34.2702
 ECM  C08   C   CR6   0   0.443  14.3260  27.8403  33.1234
 ECM  C11   C   CH2   0  -0.463  13.4279  31.3599  32.8569
 ECM  C12   C   CH2   0  -0.536  14.8311  31.9651  33.0017
 ECM  C14   C   CR5   0   0.132  15.0659  32.9367  35.3824
 ECM  C18   C   CR16  0  -0.309  13.2609  36.7212  36.9769
 ECM  C19   C   CR16  0  -0.262  12.5147  37.8999  37.0808
 ECM  C25   C   CR15  0   0.005  14.6280  38.6778  33.1063
 ECM  C27   C   C     0   0.452  13.2655  40.7306  33.3806
 ECM  C30   C   CH2   0  -0.363  16.1692  35.2817  36.4908
 ECM  C31   C   CH2   0  -0.432  16.1510  34.6127  37.8576
 ECM  C32   C   CH2   0  -0.360  15.3785  33.3015  37.8090
 ECM  C35   C   CR56  0   0.285  16.2997  31.3813  36.4015
 ECM  C36   C   CR56  0   0.045  16.1171  31.0032  35.0502
 ECM  C37   C   CR16  0  -0.377  16.6920  29.8229  34.5720
 ECM  C38   C   CR16  0  -0.204  17.4051  29.0276  35.4354
 ECM  C39   C   CR6   0  -0.179  17.5672  29.4241  36.7697
 ECM  C41   C   CR6   0   0.140  17.0489  30.5962  37.2994
 ECM  C42   C   CR5   0  -0.258  17.2986  30.9679  38.6970
 ECM  C43   C   CR5   0   0.438  18.3007  31.7819  39.1858
 ECM  C44   C   CH3   0  -0.757  19.3877  32.5102  38.4838
 ECM  C48   C   CR5   0   0.273  16.5927  30.5329  39.8377
 ECM  C49   C   CH3   0  -0.742  15.4219  29.6150  39.8712
 ECM  C50   C   CR16  0  -0.441  15.2218  27.0704  32.3837
 ECM  N16   N   NT    0  -0.562  14.8583  35.2967  35.8455
 ECM  N23   N   NR5   0  -0.524  14.8925  37.5168  33.7387
 ECM  N34   N   NR5   0  -0.590  15.6440  32.5664  36.5835
 ECM  N45   N   NR5   0  -0.320  18.1439  31.8007  40.5232
 ECM  N47   N   N     0  -0.311  17.1133  31.0547  40.9315
 ECM  O09   O   O2    0  -0.481  14.0888  29.0813  32.6594
 ECM  O28   O   OH1   0  -0.603  12.3992  41.2869  34.2237
 ECM  O29   O   O     0  -0.460  13.6195  41.2677  32.3528
 ECM  O33   O   O     0  -0.452  13.3151  34.2801  34.5466
 ECM  CL04  CL  CL    0  -0.142  15.4148  23.6859  34.4761
 ECM  CL40  CL  CL    0  -0.133  18.4937  28.3805  37.8029
 ECM  H1    H   HCH2  0   0.238  12.2321  29.6472  33.3768
 ECM  H2    H   HCH2  0   0.228  13.5833  29.9522  34.4737
 ECM  H3    H   HCR6  0   0.253  11.9995  39.7776  36.2009
 ECM  H4    H   HCH3  0   0.267  16.6248  36.3412  33.9294
 ECM  H5    H   HCH3  0   0.262  15.3009  35.5852  33.0121
 ECM  H6    H   HCH3  0   0.277  16.2391  36.8938  32.3034
 ECM  H7    H   HCH3  0   0.250  17.4230  24.7258  32.5478
 ECM  H8    H   HCH3  0   0.249  16.0888  24.0377  31.6409
 ECM  H9    H   HCH3  0   0.251  16.8498  25.5274  31.0863
 ECM  H10   H   HCH3  0   0.250  14.2102  25.2517  36.7039
 ECM  H11   H   HCH3  0   0.250  12.7493  26.1807  36.3761
 ECM  H12   H   HCH3  0   0.249  12.9188  24.5415  35.7520
 ECM  H13   H   HCR6  0   0.273  13.0412  27.8748  34.8582
 ECM  H14   H   HCH2  0   0.246  12.7153  31.9997  33.3788
 ECM  H15   H   HCH2  0   0.240  13.1401  31.3651  31.8023
 ECM  H16   H   HCH2  0   0.245  15.5430  31.4048  32.3922
 ECM  H17   H   HCH2  0   0.252  14.8060  32.9734  32.5852
 ECM  H18   H   HCR6  0   0.259  13.1890  35.9689  37.7523
 ECM  H19   H   HCR6  0   0.259  11.8744  38.0446  37.9407
 ECM  H20   H   HCR5  0   0.311  15.1011  38.9068  32.1640
 ECM  H21   H   HCH2  0   0.271  16.8795  34.7772  35.8325
 ECM  H22   H   HCH2  0   0.290  16.5087  36.3126  36.5785
 ECM  H23   H   HCH2  0   0.256  17.1830  34.4420  38.1699
 ECM  H24   H   HCH2  0   0.252  15.6927  35.2629  38.6053
 ECM  H25   H   HCH2  0   0.271  14.3045  33.4916  37.8601
 ECM  H26   H   HCH2  0   0.305  15.6159  32.6784  38.6632
 ECM  H27   H   HCR6  0   0.257  16.5820  29.5308  33.5368
 ECM  H28   H   HCR6  0   0.265  17.8455  28.1022  35.0917
 ECM  H29   H   HCH3  0   0.256  19.3560  33.5839  38.6763
 ECM  H30   H   HCH3  0   0.267  20.3719  32.1538  38.7927
 ECM  H31   H   HCH3  0   0.262  19.3042  32.3612  37.4090
 ECM  H32   H   HCH3  0   0.272  18.6503  32.2372  42.4728
 ECM  H33   H   HCH3  0   0.256  19.9908  32.3655  41.3282
 ECM  H34   H   HCH3  0   0.254  18.7446  33.6229  41.3755
 ECM  H35   H   HCH3  0   0.249  15.0561  29.4839  40.8883
 ECM  H36   H   HCH3  0   0.241  14.5999  29.9974  39.2634
 ECM  H37   H   HCH3  0   0.242  15.6842  28.6326  39.4750
 ECM  H38   H   HCR6  0   0.257  15.6635  27.4880  31.4867
 ECM  H39   H   HOH1  0   0.484  12.1230  42.1516  33.8861
 ECM  C24   C   CH3   0  -0.542  15.8118  36.5203  33.2298
 ECM  C46   C   CH3   0  -0.526  18.9279  32.5528  41.4721
 ECM  C01   C   CH3   0  -0.724  16.5323  24.9781  31.9705

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    1.498  0.020  1.498
 ECM  C02   C50   aromatic  1.386  0.020  1.386
 ECM  C02   C03   aromatic  1.396  0.020  1.396
 ECM  C50   C08   aromatic  1.394  0.020  1.394
 ECM  CL04  C03   single    1.742  0.020  1.742
 ECM  C03   C05   aromatic  1.389  0.020  1.389
 ECM  O29   C27   double    1.213  0.020  1.213
 ECM  C08   O09   single    1.346  0.020  1.346
 ECM  C08   C07   aromatic  1.390  0.020  1.390
 ECM  O09   C10   single    1.420  0.020  1.420
 ECM  C11   C12   single    1.535  0.020  1.535
 ECM  C11   C10   single    1.512  0.020  1.512
 ECM  C12   C13   single    1.495  0.020  1.495
 ECM  C25   N23   aromatic  1.348  0.020  1.348
 ECM  C25   C26   aromatic  1.373  0.020  1.373
 ECM  C24   N23   single    1.448  0.020  1.448
 ECM  C27   C26   single    1.452  0.020  1.452
 ECM  C27   O28   single    1.331  0.020  1.331
 ECM  N23   C22   aromatic  1.378  0.020  1.378
 ECM  C05   C07   aromatic  1.394  0.020  1.394
 ECM  C05   C06   single    1.499  0.020  1.499
 ECM  C26   C21   aromatic  1.436  0.020  1.436
 ECM  C13   C36   aromatic  1.427  0.020  1.427
 ECM  C13   C14   aromatic  1.370  0.020  1.370
 ECM  C22   C21   aromatic  1.413  0.020  1.413
 ECM  C22   C17   aromatic  1.398  0.020  1.398
 ECM  C21   C20   aromatic  1.399  0.020  1.399
 ECM  C37   C36   aromatic  1.397  0.020  1.397
 ECM  C37   C38   aromatic  1.373  0.020  1.373
 ECM  O33   C15   double    1.221  0.020  1.221
 ECM  C36   C35   aromatic  1.415  0.020  1.415
 ECM  C15   C14   single    1.479  0.020  1.479
 ECM  C15   N16   single    1.360  0.020  1.360
 ECM  C14   N34   aromatic  1.384  0.020  1.384
 ECM  C17   N16   single    1.418  0.020  1.418
 ECM  C17   C18   aromatic  1.381  0.020  1.381
 ECM  N16   C30   single    1.461  0.020  1.461
 ECM  C20   C19   aromatic  1.379  0.020  1.379
 ECM  C38   C39   aromatic  1.401  0.020  1.401
 ECM  C30   C31   single    1.522  0.020  1.522
 ECM  C35   N34   aromatic  1.367  0.020  1.367
 ECM  C35   C41   aromatic  1.409  0.020  1.409
 ECM  C18   C19   aromatic  1.399  0.020  1.399
 ECM  N34   C32   single    1.453  0.020  1.453
 ECM  C39   C41   aromatic  1.387  0.020  1.387
 ECM  C39   CL40  single    1.736  0.020  1.736
 ECM  C41   C42   single    1.468  0.020  1.468
 ECM  C31   C32   single    1.523  0.020  1.523
 ECM  C44   C43   single    1.485  0.020  1.485
 ECM  C42   C43   aromatic  1.381  0.020  1.381
 ECM  C42   C48   aromatic  1.410  0.020  1.410
 ECM  C43   N45   aromatic  1.347  0.020  1.347
 ECM  C48   C49   single    1.488  0.020  1.488
 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
 ECM  O28   H39   single    0.850  0.020  0.980

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   107.49  3.000
 ECM  H2    C10  O09  110.48  3.000
 ECM  H1    C10  O09  110.00  3.000
 ECM  H2    C10  C11  110.04  3.000
 ECM  H1    C10  C11  110.28  3.000
 ECM  O09   C10  C11  108.54  3.000
 ECM  C36   C13  C14  105.45  3.000
 ECM  C14   C13  C12  128.58  3.000
 ECM  C36   C13  C12  125.95  3.000
 ECM  O33   C15  N16  122.03  3.000
 ECM  N16   C15  C14  116.40  3.000
 ECM  O33   C15  C14  121.54  3.000
 ECM  N16   C17  C18  119.73  3.000
 ECM  C18   C17  C22  117.77  3.000
 ECM  N16   C17  C22  122.48  3.000
 ECM  H3    C20  C19  120.12  3.000
 ECM  H3    C20  C21  120.95  3.000
 ECM  C19   C20  C21  118.93  3.000
 ECM  C26   C21  C22  106.14  3.000
 ECM  C22   C21  C20  119.47  3.000
 ECM  C26   C21  C20  134.39  3.000
 ECM  N23   C22  C21  107.99  3.000
 ECM  C21   C22  C17  121.39  3.000
 ECM  N23   C22  C17  130.62  3.000
 ECM  C27   C26  C25  122.63  3.000
 ECM  C27   C26  C21  130.98  3.000
 ECM  C25   C26  C21  106.39  3.000
 ECM  C50   C02  C03  117.81  3.000
 ECM  C03   C02  C01  121.83  3.000
 ECM  C50   C02  C01  120.36  3.000
 ECM  CL04  C03  C05  118.88  3.000
 ECM  C05   C03  C02  122.45  3.000
 ECM  CL04  C03  C02  118.68  3.000
 ECM  C07   C05  C06  119.93  3.000
 ECM  C06   C05  C03  121.85  3.000
 ECM  C07   C05  C03  118.23  3.000
 ECM  H12   C06  H11  107.92  3.000
 ECM  H12   C06  H10  107.04  3.000
 ECM  H11   C06  H10  107.87  3.000
 ECM  H12   C06  C05  111.60  3.000
 ECM  H11   C06  C05  110.89  3.000
 ECM  H10   C06  C05  111.34  3.000
 ECM  H13   C07  C08  121.28  3.000
 ECM  H13   C07  C05  118.00  3.000
 ECM  C08   C07  C05  120.72  3.000
 ECM  O09   C08  C50  116.08  3.000
 ECM  O09   C08  C07  124.39  3.000
 ECM  C50   C08  C07  119.52  3.000
 ECM  H15   C11  H14  106.67  3.000
 ECM  H15   C11  C12  109.25  3.000
 ECM  H14   C11  C12  108.71  3.000
 ECM  H15   C11  C10  109.81  3.000
 ECM  H14   C11  C10  107.36  3.000
 ECM  C12   C11  C10  114.72  3.000
 ECM  H17   C12  H16  106.03  3.000
 ECM  H17   C12  C11  107.90  3.000
 ECM  H16   C12  C11  109.94  3.000
 ECM  H17   C12  C13  110.40  3.000
 ECM  H16   C12  C13  109.19  3.000
 ECM  C11   C12  C13  113.14  3.000
 ECM  N34   C14  C15  122.07  3.000
 ECM  N34   C14  C13  110.68  3.000
 ECM  C15   C14  C13  127.23  3.000
 ECM  H18   C18  C19  119.79  3.000
 ECM  H18   C18  C17  118.83  3.000
 ECM  C19   C18  C17  121.39  3.000
 ECM  H19   C19  C18  119.17  3.000
 ECM  H19   C19  C20  119.77  3.000
 ECM  C18   C19  C20  121.05  3.000
 ECM  H20   C25  N23  120.42  3.000
 ECM  H20   C25  C26  128.88  3.000
 ECM  N23   C25  C26  110.70  3.000
 ECM  O29   C27  O28  122.82  3.000
 ECM  O28   C27  C26  112.91  3.000
 ECM  O29   C27  C26  124.27  3.000
 ECM  H22   C30  H21  106.45  3.000
 ECM  H22   C30  N16  107.79  3.000
 ECM  H21   C30  N16  108.79  3.000
 ECM  H22   C30  C31  110.34  3.000
 ECM  H21   C30  C31  110.25  3.000
 ECM  N16   C30  C31  112.98  3.000
 ECM  H24   C31  H23  107.10  3.000
 ECM  H24   C31  C32  108.77  3.000
 ECM  H23   C31  C32  110.74  3.000
 ECM  H24   C31  C30  110.99  3.000
 ECM  H23   C31  C30  108.32  3.000
 ECM  C32   C31  C30  110.85  3.000
 ECM  H26   C32  H25  106.18  3.000
 ECM  H26   C32  N34  109.50  3.000
 ECM  H25   C32  N34  107.89  3.000
 ECM  H26   C32  C31  111.03  3.000
 ECM  H25   C32  C31  110.35  3.000
 ECM  N34   C32  C31  111.70  3.000
 ECM  N34   C35  C41  130.82  3.000
 ECM  C41   C35  C36  121.90  3.000
 ECM  N34   C35  C36  107.28  3.000
 ECM  C37   C36  C35  119.96  3.000
 ECM  C35   C36  C13  108.11  3.000
 ECM  C37   C36  C13  131.93  3.000
 ECM  H27   C37  C38  119.88  3.000
 ECM  H27   C37  C36  120.93  3.000
 ECM  C38   C37  C36  119.19  3.000
 ECM  H28   C38  C39  119.86  3.000
 ECM  H28   C38  C37  120.49  3.000
 ECM  C39   C38  C37  119.65  3.000
 ECM  CL40  C39  C41  118.70  3.000
 ECM  CL40  C39  C38  117.27  3.000
 ECM  C41   C39  C38  124.03  3.000
 ECM  C42   C41  C39  120.95  3.000
 ECM  C42   C41  C35  123.81  3.000
 ECM  C39   C41  C35  115.24  3.000
 ECM  C48   C42  C43  105.00  3.000
 ECM  C48   C42  C41  127.38  3.000
 ECM  C43   C42  C41  127.59  3.000
 ECM  N45   C43  C44  123.23  3.000
 ECM  N45   C43  C42  105.98  3.000
 ECM  C44   C43  C42  130.78  3.000
 ECM  H31   C44  H30  107.70  3.000
 ECM  H31   C44  H29  107.85  3.000
 ECM  H30   C44  H29  107.31  3.000
 ECM  H31   C44  C43  110.10  3.000
 ECM  H30   C44  C43  111.49  3.000
 ECM  H29   C44  C43  112.20  3.000
 ECM  N47   C48  C49  122.40  3.000
 ECM  N47   C48  C42  110.56  3.000
 ECM  C49   C48  C42  127.03  3.000
 ECM  H37   C49  H36  107.11  3.000
 ECM  H37   C49  H35  108.15  3.000
 ECM  H36   C49  H35  108.02  3.000
 ECM  H37   C49  C48  110.98  3.000
 ECM  H36   C49  C48  111.34  3.000
 ECM  H35   C49  C48  111.08  3.000
 ECM  H38   C50  C08  119.24  3.000
 ECM  H38   C50  C02  119.50  3.000
 ECM  C08   C50  C02  121.26  3.000
 ECM  C30   N16  C17  118.43  3.000
 ECM  C30   N16  C15  122.90  3.000
 ECM  C17   N16  C15  118.65  3.000
 ECM  C25   N23  C24  123.52  3.000
 ECM  C24   N23  C22  127.70  3.000
 ECM  C25   N23  C22  108.77  3.000
 ECM  C35   N34  C32  129.68  3.000
 ECM  C32   N34  C14  121.35  3.000
 ECM  C35   N34  C14  108.48  3.000
 ECM  N47   N45  C46  120.62  3.000
 ECM  C46   N45  C43  126.67  3.000
 ECM  N47   N45  C43  112.67  3.000
 ECM  N45   N47  C48  105.78  3.000
 ECM  C08   O09  C10  119.30  3.000
 ECM  H39   O28  C27  109.76  3.000
 ECM  H6    C24  H5   108.03  3.000
 ECM  H6    C24  H4   108.13  3.000
 ECM  H5    C24  H4   109.78  3.000
 ECM  H6    C24  N23  108.23  3.000
 ECM  H5    C24  N23  111.33  3.000
 ECM  H4    C24  N23  111.22  3.000
 ECM  H34   C46  H33  108.75  3.000
 ECM  H34   C46  H32  108.92  3.000
 ECM  H33   C46  H32  108.75  3.000
 ECM  H34   C46  N45  111.24  3.000
 ECM  H33   C46  N45  110.73  3.000
 ECM  H32   C46  N45  108.41  3.000
 ECM  H9    C01  H8   107.96  3.000
 ECM  H9    C01  H7   107.97  3.000
 ECM  H8    C01  H7   107.01  3.000
 ECM  H9    C01  C02  110.76  3.000
 ECM  H8    C01  C02  111.46  3.000
 ECM  H7    C01  C02  111.50  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
 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  CONST_89  H39   O28  C27  C26   180.00   0.0  0
 ECM  Var_01    C50   C08  O09  C10  -174.54  30.0  1
 ECM  Var_02    O29   C27  C26  C21   179.85  30.0  2
 ECM  Var_03    C36   C13  C12  C11    93.94  30.0  2
 ECM  Var_04    H4    C24  N23  C22   -59.29  30.0  2
 ECM  Var_05    H7    C01  C02  C03   -61.39  30.0  2
 ECM  Var_06    H10   C06  C05  C03    61.75  30.0  2
 ECM  Var_07    H29   C44  C43  C42   122.31  30.0  2
 ECM  Var_08    H35   C49  C48  C42  -177.83  30.0  2
 ECM  Var_09    H32   C46  N45  C43  -171.53  30.0  2
 ECM  Var_10    C13   C12  C11  C10   -56.09  30.0  3
 ECM  Var_11    C11   C10  O09  C08   167.23  30.0  3
 ECM  Var_12    O09   C10  C11  C12   -65.45  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  CL04  0.020
 ECM  plan-2  H13   0.020
 ECM  plan-2  H38   0.020
 ECM  plan-2  C01   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
 ECM  plan-6  H39   0.020

