# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 11:39:32 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: N,N',N''-(benzene-1,3,5-triyltrimethanediyl)tris(2,3-dihydroxybenzamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(C(=O)NCc2cc(CNC(=O)c3cccc(O)c3O)cc(CNC(=O)c4cccc(O)c4O)c2)c1O
#
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
 ECA  ECA  N,N',N''-(benzene-1,3,5-triyltrimethanediyl)tris(2,3-dihydroxybenzamide)  ligand  69  42  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ECA
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
 ECA  O20   O  OH1   0  -0.644   7.8229  -3.1679  -2.6763
 ECA  C17   C  CR6   0   0.207   7.1561  -2.0022  -2.5659
 ECA  C18   C  CR6   0   0.279   6.6608  -1.5763  -1.3198
 ECA  O19   O  OH1   0  -0.654   6.8993  -2.3844  -0.2822
 ECA  C16   C  CR16  0  -0.302   6.9617  -1.2199  -3.6860
 ECA  C15   C  CR16  0  -0.252   6.2768  -0.0098  -3.5878
 ECA  C14   C  CR16  0  -0.247   5.7849   0.4133  -2.3730
 ECA  C13   C  CR6   0  -0.145   5.9620  -0.3658  -1.2208
 ECA  C11   C  C     0   0.573   5.4554   0.0255   0.1189
 ECA  O12   O  O     0  -0.431   5.7095  -0.6777   1.1111
 ECA  N10   N  NH1   0  -0.709   4.7315   1.1409   0.2226
 ECA  C9    C  CH2   0  -0.313   4.1916   1.6506   1.4668
 ECA  C2    C  CR6   0   0.110   2.7179   1.3668   1.6230
 ECA  C1    C  CR16  0  -0.267   2.2588   0.0617   1.7670
 ECA  C3    C  CR16  0  -0.343   1.7997   2.4097   1.5942
 ECA  C4    C  CR6   0  -0.018   0.4395   2.1630   1.7347
 ECA  C8    C  CH2   0  -0.284  -0.5420   3.3115   1.7017
 ECA  N21   N  NH1   0  -0.684  -1.8617   2.9225   1.2640
 ECA  C22   C  C     0   0.555  -2.0916   2.4792   0.0236
 ECA  O23   O  O     0  -0.525  -1.1948   2.5193  -0.8328
 ECA  C24   C  CR6   0   0.022  -3.4291   1.9384  -0.3057
 ECA  C25   C  CR16  0  -0.362  -4.4738   1.8437   0.6248
 ECA  C26   C  CR16  0  -0.211  -5.6974   1.3372   0.2520
 ECA  C27   C  CR16  0  -0.381  -5.9121   0.9111  -1.0573
 ECA  C28   C  CR6   0   0.301  -4.8974   0.9795  -1.9881
 ECA  O31   O  OH1   0  -0.517  -5.1212   0.5723  -3.2523
 ECA  C29   C  CR6   0   0.091  -3.6420   1.4897  -1.6151
 ECA  O30   O  OH1   0  -0.607  -2.7076   1.5234  -2.5720
 ECA  C5    C  CR16  0  -0.267   0.0046   0.8569   1.9086
 ECA  C6    C  CR6   0   0.004   0.9014  -0.2022   1.9043
 ECA  C7    C  CH2   0  -0.301   0.4425  -1.6359   2.0478
 ECA  N32   N  NH1   0  -0.703  -0.9844  -1.8192   1.9496
 ECA  C33   C  C     0   0.558  -1.6438  -1.7400   0.7871
 ECA  O34   O  O     0  -0.394  -1.0304  -1.5548  -0.2736
 ECA  C35   C  CR6   0  -0.240  -3.1177  -1.8960   0.7981
 ECA  C36   C  CR16  0  -0.162  -3.8686  -1.9523   1.9821
 ECA  C37   C  CR16  0  -0.330  -5.2309  -2.1333   1.9375
 ECA  C38   C  CR16  0  -0.256  -5.8761  -2.2683   0.7088
 ECA  C39   C  CR6   0   0.223  -5.1633  -2.2037  -0.4697
 ECA  O42   O  OH1   0  -0.611  -5.7196  -2.3258  -1.6902
 ECA  C40   C  CR6   0   0.273  -3.7719  -1.9918  -0.4384
 ECA  O41   O  OH1   0  -0.623  -3.1465  -1.9075  -1.6114
 ECA  H20   H  HOH1  0   0.469   7.8963  -3.5946  -1.8137
 ECA  H19   H  HOH1  0   0.440   6.5108  -1.9321   0.5138
 ECA  H16   H  HCR6  0   0.289   7.3495  -1.5553  -4.6399
 ECA  H15   H  HCR6  0   0.257   6.1359   0.5981  -4.4706
 ECA  H14   H  HCR6  0   0.259   5.2686   1.3627  -2.3346
 ECA  H10   H  HNH1  0   0.399   4.4828   1.6509  -0.6085
 ECA  H9C1  H  HCH2  0   0.254   4.7548   1.2179   2.2919
 ECA  H9C2  H  HCH2  0   0.246   4.3639   2.7271   1.4895
 ECA  H1    H  HCR6  0   0.249   2.9672  -0.7598   1.7672
 ECA  H3    H  HCR6  0   0.234   2.1489   3.4264   1.4464
 ECA  H8C1  H  HCH2  0   0.286  -0.6544   3.7343   2.7008
 ECA  H8C2  H  HCH2  0   0.262  -0.1527   4.1116   1.0691
 ECA  H21   H  HNH1  0   0.396  -2.5847   2.8736   1.9599
 ECA  H25   H  HCR6  0   0.228  -4.3396   2.1577   1.6513
 ECA  H26   H  HCR6  0   0.273  -6.4944   1.2584   0.9776
 ECA  H27   H  HCR6  0   0.246  -6.8734   0.5106  -1.3534
 ECA  H31   H  HOH1  0   0.502  -4.3082   0.6337  -3.7680
 ECA  H30   H  HOH1  0   0.451  -1.8947   1.9081  -2.1495
 ECA  H5    H  HCR6  0   0.244  -1.0528   0.6621   2.0316
 ECA  H7C1  H  HCH2  0   0.242   0.9475  -2.2523   1.3014
 ECA  H7C2  H  HCH2  0   0.258   0.7440  -2.0222   3.0219
 ECA  H32   H  HNH1  0   0.407  -1.4859  -2.0045   2.8002
 ECA  H36   H  HCR6  0   0.243  -3.3967  -1.8360   2.9490
 ECA  H37   H  HCR6  0   0.235  -5.8076  -2.1703   2.8515
 ECA  H38   H  HCR6  0   0.278  -6.9503  -2.4141   0.6763
 ECA  H42   H  HOH1  0   0.473  -6.6742  -2.4216  -1.6066
 ECA  H41   H  HOH1  0   0.468  -2.1996  -1.7115  -1.4034

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
 ECA  O20  C17   single    1.347  0.020  1.347
 ECA  O20  H20   single    0.850  0.020  0.980
 ECA  C17  C18   aromatic  1.407  0.020  1.407
 ECA  C17  C16   aromatic  1.380  0.020  1.380
 ECA  C18  O19   single    1.337  0.020  1.337
 ECA  C18  C13   aromatic  1.401  0.020  1.401
 ECA  O19  H19   single    0.850  0.020  0.980
 ECA  C16  C15   aromatic  1.394  0.020  1.394
 ECA  C16  H16   single    0.930  0.020  1.080
 ECA  C15  C14   aromatic  1.377  0.020  1.377
 ECA  C15  H15   single    0.930  0.020  1.080
 ECA  C14  C13   aromatic  1.402  0.020  1.402
 ECA  C14  H14   single    0.930  0.020  1.080
 ECA  C13  C11   single    1.485  0.020  1.485
 ECA  C11  O12   double    1.242  0.020  1.242
 ECA  C11  N10   single    1.334  0.020  1.334
 ECA  N10  C9    single    1.449  0.020  1.449
 ECA  N10  H10   single    0.860  0.020  1.020
 ECA  C9   C2    single    1.509  0.020  1.509
 ECA  C9   H9C1  single    0.970  0.020  1.090
 ECA  C9   H9C2  single    0.970  0.020  1.090
 ECA  C2   C1    aromatic  1.391  0.020  1.391
 ECA  C2   C3    aromatic  1.390  0.020  1.390
 ECA  C1   C6    aromatic  1.390  0.020  1.390
 ECA  C1   H1    single    0.930  0.020  1.080
 ECA  C3   C4    aromatic  1.389  0.020  1.389
 ECA  C3   H3    single    0.930  0.020  1.080
 ECA  C4   C8    single    1.511  0.020  1.511
 ECA  C4   C5    aromatic  1.388  0.020  1.388
 ECA  C8   N21   single    1.444  0.020  1.444
 ECA  C8   H8C1  single    0.970  0.020  1.090
 ECA  C8   H8C2  single    0.970  0.020  1.090
 ECA  N21  C22   single    1.337  0.020  1.337
 ECA  N21  H21   single    0.860  0.020  1.020
 ECA  C22  O23   double    1.241  0.020  1.241
 ECA  C22  C24   single    1.480  0.020  1.480
 ECA  C24  C25   aromatic  1.402  0.020  1.402
 ECA  C24  C29   aromatic  1.400  0.020  1.400
 ECA  C25  C26   aromatic  1.376  0.020  1.376
 ECA  C25  H25   single    0.930  0.020  1.080
 ECA  C26  C27   aromatic  1.393  0.020  1.393
 ECA  C26  H26   single    0.930  0.020  1.080
 ECA  C27  C28   aromatic  1.379  0.020  1.379
 ECA  C27  H27   single    0.930  0.020  1.080
 ECA  C28  O31   single    1.347  0.020  1.347
 ECA  C28  C29   aromatic  1.406  0.020  1.406
 ECA  O31  H31   single    0.850  0.020  0.980
 ECA  C29  O30   single    1.338  0.020  1.338
 ECA  O30  H30   single    0.850  0.020  0.980
 ECA  C5   C6    aromatic  1.388  0.020  1.388
 ECA  C5   H5    single    0.930  0.020  1.080
 ECA  C6   C7    single    1.512  0.020  1.512
 ECA  C7   N32   single    1.442  0.020  1.442
 ECA  C7   H7C1  single    0.970  0.020  1.090
 ECA  C7   H7C2  single    0.970  0.020  1.090
 ECA  N32  C33   single    1.339  0.020  1.339
 ECA  N32  H32   single    0.860  0.020  1.020
 ECA  C33  O34   double    1.239  0.020  1.239
 ECA  C33  C35   single    1.482  0.020  1.482
 ECA  C35  C36   aromatic  1.403  0.020  1.403
 ECA  C35  C40   aromatic  1.402  0.020  1.402
 ECA  C36  C37   aromatic  1.375  0.020  1.375
 ECA  C36  H36   single    0.930  0.020  1.080
 ECA  C37  C38   aromatic  1.394  0.020  1.394
 ECA  C37  H37   single    0.930  0.020  1.080
 ECA  C38  C39   aromatic  1.379  0.020  1.379
 ECA  C38  H38   single    0.930  0.020  1.080
 ECA  C39  O42   single    1.347  0.020  1.347
 ECA  C39  C40   aromatic  1.408  0.020  1.408
 ECA  O42  H42   single    0.850  0.020  0.980
 ECA  C40  O41   single    1.332  0.020  1.332
 ECA  O41  H41   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
 ECA  H20   O20  C17   110.30  3.000
 ECA  C16   C17  C18   119.85  3.000
 ECA  C16   C17  O20   119.58  3.000
 ECA  C18   C17  O20   120.57  3.000
 ECA  C13   C18  O19   123.81  3.000
 ECA  C13   C18  C17   119.97  3.000
 ECA  O19   C18  C17   116.21  3.000
 ECA  H19   O19  C18   106.06  3.000
 ECA  H16   C16  C15   120.45  3.000
 ECA  H16   C16  C17   119.27  3.000
 ECA  C15   C16  C17   120.28  3.000
 ECA  H15   C15  C14   120.06  3.000
 ECA  H15   C15  C16   119.65  3.000
 ECA  C14   C15  C16   120.28  3.000
 ECA  H14   C14  C13   121.26  3.000
 ECA  H14   C14  C15   118.14  3.000
 ECA  C13   C14  C15   120.60  3.000
 ECA  C11   C13  C14   123.50  3.000
 ECA  C11   C13  C18   117.49  3.000
 ECA  C14   C13  C18   119.01  3.000
 ECA  N10   C11  O12   121.48  3.000
 ECA  N10   C11  C13   118.41  3.000
 ECA  O12   C11  C13   120.11  3.000
 ECA  H10   N10  C9    116.03  3.000
 ECA  H10   N10  C11   119.59  3.000
 ECA  C9    N10  C11   124.28  3.000
 ECA  H9C2  C9   H9C1  107.15  3.000
 ECA  H9C2  C9   C2    109.75  3.000
 ECA  H9C1  C9   C2    110.61  3.000
 ECA  H9C2  C9   N10   107.84  3.000
 ECA  H9C1  C9   N10   108.56  3.000
 ECA  C2    C9   N10   112.75  3.000
 ECA  C3    C2   C1    119.22  3.000
 ECA  C3    C2   C9    120.13  3.000
 ECA  C1    C2   C9    120.63  3.000
 ECA  H1    C1   C6    119.61  3.000
 ECA  H1    C1   C2    119.68  3.000
 ECA  C6    C1   C2    120.72  3.000
 ECA  H3    C3   C4    119.68  3.000
 ECA  H3    C3   C2    119.55  3.000
 ECA  C4    C3   C2    120.76  3.000
 ECA  C5    C4   C8    120.97  3.000
 ECA  C5    C4   C3    119.12  3.000
 ECA  C8    C4   C3    119.91  3.000
 ECA  H8C2  C8   H8C1  106.46  3.000
 ECA  H8C2  C8   N21   110.35  3.000
 ECA  H8C1  C8   N21   106.74  3.000
 ECA  H8C2  C8   C4    109.76  3.000
 ECA  H8C1  C8   C4    109.97  3.000
 ECA  N21   C8   C4    113.30  3.000
 ECA  H21   N21  C22   120.18  3.000
 ECA  H21   N21  C8    117.44  3.000
 ECA  C22   N21  C8    121.85  3.000
 ECA  C24   C22  O23   120.76  3.000
 ECA  C24   C22  N21   118.88  3.000
 ECA  O23   C22  N21   120.36  3.000
 ECA  C29   C24  C25   119.05  3.000
 ECA  C29   C24  C22   117.55  3.000
 ECA  C25   C24  C22   123.39  3.000
 ECA  H25   C25  C26   118.32  3.000
 ECA  H25   C25  C24   121.18  3.000
 ECA  C26   C25  C24   120.51  3.000
 ECA  H26   C26  C27   119.67  3.000
 ECA  H26   C26  C25   120.05  3.000
 ECA  C27   C26  C25   120.28  3.000
 ECA  H27   C27  C28   119.16  3.000
 ECA  H27   C27  C26   120.45  3.000
 ECA  C28   C27  C26   120.39  3.000
 ECA  C29   C28  O31   120.48  3.000
 ECA  C29   C28  C27   119.75  3.000
 ECA  O31   C28  C27   119.76  3.000
 ECA  H31   O31  C28   110.03  3.000
 ECA  O30   C29  C28   116.31  3.000
 ECA  O30   C29  C24   123.68  3.000
 ECA  C28   C29  C24   120.01  3.000
 ECA  H30   O30  C29   106.09  3.000
 ECA  H5    C5   C6    119.63  3.000
 ECA  H5    C5   C4    119.34  3.000
 ECA  C6    C5   C4    121.02  3.000
 ECA  C7    C6   C5    121.82  3.000
 ECA  C7    C6   C1    119.07  3.000
 ECA  C5    C6   C1    119.12  3.000
 ECA  H7C2  C7   H7C1  106.43  3.000
 ECA  H7C2  C7   N32   106.83  3.000
 ECA  H7C1  C7   N32   109.83  3.000
 ECA  H7C2  C7   C6    109.68  3.000
 ECA  H7C1  C7   C6    109.27  3.000
 ECA  N32   C7   C6    114.47  3.000
 ECA  H32   N32  C33   120.01  3.000
 ECA  H32   N32  C7    117.37  3.000
 ECA  C33   N32  C7    122.62  3.000
 ECA  C35   C33  O34   120.96  3.000
 ECA  C35   C33  N32   118.49  3.000
 ECA  O34   C33  N32   120.55  3.000
 ECA  C40   C35  C36   119.45  3.000
 ECA  C40   C35  C33   117.68  3.000
 ECA  C36   C35  C33   122.87  3.000
 ECA  H36   C36  C37   118.37  3.000
 ECA  H36   C36  C35   121.08  3.000
 ECA  C37   C36  C35   120.54  3.000
 ECA  H37   C37  C38   119.65  3.000
 ECA  H37   C37  C36   120.37  3.000
 ECA  C38   C37  C36   119.98  3.000
 ECA  H38   C38  C39   119.53  3.000
 ECA  H38   C38  C37   119.85  3.000
 ECA  C39   C38  C37   120.62  3.000
 ECA  C40   C39  O42   116.23  3.000
 ECA  C40   C39  C38   119.94  3.000
 ECA  O42   C39  C38   123.83  3.000
 ECA  H42   O42  C39   109.86  3.000
 ECA  O41   C40  C39   117.00  3.000
 ECA  O41   C40  C35   123.58  3.000
 ECA  C39   C40  C35   119.41  3.000
 ECA  H41   O41  C40   106.07  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
 ECA  CONST_01  C14  C13  C18  C17     0.00   0.0  0
 ECA  CONST_02  C14  C15  C16  C17     0.00   0.0  0
 ECA  CONST_03  C15  C16  C17  C18     0.00   0.0  0
 ECA  CONST_04  C15  C14  C13  C18     0.00   0.0  0
 ECA  CONST_05  C13  C18  C17  C16     0.00   0.0  0
 ECA  CONST_06  C13  C14  C15  C16     0.00   0.0  0
 ECA  CONST_07  C5   C6   C1   C2      0.00   0.0  0
 ECA  CONST_08  C5   C4   C3   C2      0.00   0.0  0
 ECA  CONST_09  C4   C3   C2   C1      0.00   0.0  0
 ECA  CONST_10  C4   C5   C6   C1      0.00   0.0  0
 ECA  CONST_11  C6   C1   C2   C3      0.00   0.0  0
 ECA  CONST_12  C6   C5   C4   C3      0.00   0.0  0
 ECA  CONST_13  C27  C26  C25  C24     0.00   0.0  0
 ECA  CONST_14  C27  C28  C29  C24     0.00   0.0  0
 ECA  CONST_15  C28  C29  C24  C25     0.00   0.0  0
 ECA  CONST_16  C28  C27  C26  C25     0.00   0.0  0
 ECA  CONST_17  C29  C24  C25  C26     0.00   0.0  0
 ECA  CONST_18  C29  C28  C27  C26     0.00   0.0  0
 ECA  CONST_19  C38  C37  C36  C35     0.00   0.0  0
 ECA  CONST_20  C38  C39  C40  C35     0.00   0.0  0
 ECA  CONST_21  C39  C40  C35  C36     0.00   0.0  0
 ECA  CONST_22  C39  C38  C37  C36     0.00   0.0  0
 ECA  CONST_23  C40  C35  C36  C37     0.00   0.0  0
 ECA  CONST_24  C40  C39  C38  C37     0.00   0.0  0
 ECA  CONST_25  C13  C18  C17  O20   180.00   0.0  0
 ECA  CONST_26  C15  C16  C17  O20   180.00   0.0  0
 ECA  CONST_27  C11  C13  C18  C17   180.00   0.0  0
 ECA  CONST_28  C16  C17  C18  O19   180.00   0.0  0
 ECA  CONST_29  C14  C13  C18  O19   180.00   0.0  0
 ECA  CONST_30  C11  C13  C14  C15   180.00   0.0  0
 ECA  CONST_31  C6   C1   C2   C9    180.00   0.0  0
 ECA  CONST_32  C4   C3   C2   C9    180.00   0.0  0
 ECA  CONST_33  C7   C6   C1   C2    180.00   0.0  0
 ECA  CONST_34  C8   C4   C3   C2    180.00   0.0  0
 ECA  CONST_35  C7   C6   C5   C4    180.00   0.0  0
 ECA  CONST_36  C6   C5   C4   C8    180.00   0.0  0
 ECA  CONST_37  C26  C25  C24  C22   180.00   0.0  0
 ECA  CONST_38  C28  C29  C24  C22   180.00   0.0  0
 ECA  CONST_39  O31  C28  C29  C24   180.00   0.0  0
 ECA  CONST_40  O30  C29  C24  C25   180.00   0.0  0
 ECA  CONST_41  O31  C28  C27  C26   180.00   0.0  0
 ECA  CONST_42  O30  C29  C28  C27   180.00   0.0  0
 ECA  CONST_43  C37  C36  C35  C33   180.00   0.0  0
 ECA  CONST_44  C39  C40  C35  C33   180.00   0.0  0
 ECA  CONST_45  O42  C39  C40  C35   180.00   0.0  0
 ECA  CONST_46  O41  C40  C35  C36   180.00   0.0  0
 ECA  CONST_47  O42  C39  C38  C37   180.00   0.0  0
 ECA  CONST_48  O41  C40  C39  C38   180.00   0.0  0
 ECA  CONST_49  H15  C15  C16  C17   180.00   0.0  0
 ECA  CONST_50  H16  C16  C17  C18   180.00   0.0  0
 ECA  CONST_51  H14  C14  C13  C18   180.00   0.0  0
 ECA  CONST_52  H3   C3   C2   C1    180.00   0.0  0
 ECA  CONST_53  H5   C5   C6   C1    180.00   0.0  0
 ECA  CONST_54  H1   C1   C2   C3    180.00   0.0  0
 ECA  CONST_55  H26  C26  C25  C24   180.00   0.0  0
 ECA  CONST_56  H27  C27  C26  C25   180.00   0.0  0
 ECA  CONST_57  H25  C25  C26  C27   180.00   0.0  0
 ECA  CONST_58  H37  C37  C36  C35   180.00   0.0  0
 ECA  CONST_59  H38  C38  C37  C36   180.00   0.0  0
 ECA  CONST_60  H36  C36  C37  C38   180.00   0.0  0
 ECA  CONST_61  C9   N10  C11  C13   180.00   0.0  0
 ECA  CONST_62  C24  C22  N21  C8    180.00   0.0  0
 ECA  CONST_63  C35  C33  N32  C7    180.00   0.0  0
 ECA  CONST_64  H10  N10  C11  C13     0.00   0.0  0
 ECA  CONST_65  H21  N21  C22  C24     0.00   0.0  0
 ECA  CONST_66  H32  N32  C33  C35     0.00   0.0  0
 ECA  CONST_67  C9   N10  C11  O12     0.00   0.0  0
 ECA  CONST_68  O23  C22  N21  C8      0.00   0.0  0
 ECA  CONST_69  O34  C33  N32  C7      0.00   0.0  0
 ECA  Var_01    O12  C11  C13  C18     3.36  30.0  2
 ECA  Var_02    C1   C2   C9   N10    66.60  30.0  2
 ECA  Var_03    N32  C7   C6   C1   -169.72  30.0  2
 ECA  Var_04    N21  C8   C4   C3    153.87  30.0  2
 ECA  Var_05    C25  C24  C22  N21    -1.07  30.0  2
 ECA  Var_06    C36  C35  C33  N32     8.35  30.0  2
 ECA  Var_07    C2   C9   N10  C11  -102.36  30.0  3
 ECA  Var_08    C22  N21  C8   C4    -65.07  30.0  3
 ECA  Var_09    C33  N32  C7   C6     73.92  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
 ECA  plan-1  O20  0.020
 ECA  plan-1  C17  0.020
 ECA  plan-1  C18  0.020
 ECA  plan-1  O19  0.020
 ECA  plan-1  C16  0.020
 ECA  plan-1  C15  0.020
 ECA  plan-1  C14  0.020
 ECA  plan-1  C13  0.020
 ECA  plan-1  C11  0.020
 ECA  plan-1  H16  0.020
 ECA  plan-1  H15  0.020
 ECA  plan-1  H14  0.020
 ECA  plan-2  C9   0.020
 ECA  plan-2  C2   0.020
 ECA  plan-2  C1   0.020
 ECA  plan-2  C3   0.020
 ECA  plan-2  C4   0.020
 ECA  plan-2  C8   0.020
 ECA  plan-2  C5   0.020
 ECA  plan-2  C6   0.020
 ECA  plan-2  C7   0.020
 ECA  plan-2  H1   0.020
 ECA  plan-2  H3   0.020
 ECA  plan-2  H5   0.020
 ECA  plan-3  C22  0.020
 ECA  plan-3  C24  0.020
 ECA  plan-3  C25  0.020
 ECA  plan-3  C26  0.020
 ECA  plan-3  C27  0.020
 ECA  plan-3  C28  0.020
 ECA  plan-3  O31  0.020
 ECA  plan-3  C29  0.020
 ECA  plan-3  O30  0.020
 ECA  plan-3  H25  0.020
 ECA  plan-3  H26  0.020
 ECA  plan-3  H27  0.020
 ECA  plan-4  C33  0.020
 ECA  plan-4  C35  0.020
 ECA  plan-4  C36  0.020
 ECA  plan-4  C37  0.020
 ECA  plan-4  C38  0.020
 ECA  plan-4  C39  0.020
 ECA  plan-4  O42  0.020
 ECA  plan-4  C40  0.020
 ECA  plan-4  O41  0.020
 ECA  plan-4  H36  0.020
 ECA  plan-4  H37  0.020
 ECA  plan-4  H38  0.020
 ECA  plan-5  C13  0.020
 ECA  plan-5  C11  0.020
 ECA  plan-5  O12  0.020
 ECA  plan-5  N10  0.020
 ECA  plan-5  C9   0.020
 ECA  plan-5  H10  0.020
 ECA  plan-6  C8   0.020
 ECA  plan-6  N21  0.020
 ECA  plan-6  C22  0.020
 ECA  plan-6  O23  0.020
 ECA  plan-6  C24  0.020
 ECA  plan-6  H21  0.020
 ECA  plan-7  C7   0.020
 ECA  plan-7  N32  0.020
 ECA  plan-7  C33  0.020
 ECA  plan-7  O34  0.020
 ECA  plan-7  C35  0.020
 ECA  plan-7  H32  0.020

