# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 15:14:12 2022
#   Inital geometry file: a 247 line input string
#   Ligand name: (2-{[3-(4-{2-[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzene-1-carbonyl)amino]ethyl}piperazine-1-carbonyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCN4CCN(CC4)C(=O)c5cccc(c5)C#Cc6oc7ccc(C)cc7c6CC(O)=O)c(CC(O)=O)c2c1
#
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
 R2A  R2A  '(2-{[3-(4-{2-[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzene-1-carbonyl)amino]ethyl}piperazine-1-carbonyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid'  ligand  94  57  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_R2A
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
 R2A  C10   C  CR5    0   0.209   6.8855  21.3826  -28.3003
 R2A  C13   C  C      0   0.418   5.1721  24.0841  -28.6471
 R2A  C17   C  CR16   0  -0.420   8.3993  22.6068  -31.3325
 R2A  C20   C  CR16   0  -0.304  10.4464  21.3678  -31.0213
 R2A  C21   C  CR16   0  -0.334  10.0042  20.8167  -29.8317
 R2A  C22   C  CR56   0   0.327   8.7375  21.1867  -29.4128
 R2A  C24   C  CR16   0  -0.320   4.0834  19.8951  -24.5042
 R2A  C26   C  CH2    0  -0.328   2.8597  17.6402  -20.4572
 R2A  C03   C  CR6    0  -0.065   3.0985  19.8466  -23.5284
 R2A  C04   C  CR16   0  -0.253   2.1522  20.8645  -23.4467
 R2A  C05   C  CR16   0  -0.235   2.1930  21.9238  -24.3430
 R2A  C06   C  CR16   0  -0.296   3.1824  21.9875  -25.3084
 R2A  C07   C  CR6    0  -0.102   4.1432  20.9732  -25.3888
 R2A  C08   C  CSP    0   0.107   5.1573  21.0476  -26.3794
 R2A  C09   C  CSP    0   0.064   6.0030  21.1557  -27.2361
 R2A  C11   C  CR5    0   0.030   6.7092  22.1838  -29.3865
 R2A  C12   C  CH2    0  -0.707   5.4863  22.9721  -29.6902
 R2A  C16   C  CR56   0   0.064   7.9262  22.0639  -30.1340
 R2A  C18   C  CR6    0   0.097   9.6625  22.2591  -31.7803
 R2A  C19   C  CH3    0  -0.721  10.2105  22.8165  -33.0632
 R2A  C27   C  CH2    0  -0.278   4.2098  17.3083  -19.8467
 R2A  C29   C  CH2    0  -0.303   5.9548  18.1683  -18.4132
 R2A  C30   C  CH2    0  -0.291   6.1795  19.1376  -17.2612
 R2A  C32   C  C      0   0.520   4.9879  19.4444  -15.1324
 R2A  C33   C  CR6    0  -0.018   3.6427  19.4620  -14.4699
 R2A  C34   C  CR16   0  -0.322   3.5763  19.1087  -13.1279
 R2A  C35   C  CR6    0  -0.095   2.3534  19.1079  -12.4548
 R2A  C36   C  CSP    0   0.111   2.2853  18.7133  -11.0921
 R2A  C37   C  CSP    0   0.062   2.2142  18.3645   -9.9369
 R2A  C38   C  CR5    0   0.183   2.1075  17.9530   -8.6002
 R2A  C39   C  CR5    0   0.019   1.0073  17.6899   -7.8422
 R2A  C40   C  CH2    0  -0.656  -0.4193  17.7322   -8.2422
 R2A  C41   C  C      0   0.399  -0.9412  16.2837   -8.4903
 R2A  C44   C  CR56   0   0.073   1.5219  17.2754   -6.5691
 R2A  C45   C  CR16   0  -0.412   0.9366  16.8517   -5.3731
 R2A  C46   C  CR6    0   0.095   1.7535  16.5098   -4.3083
 R2A  C47   C  CH3    0  -0.721   1.1720  16.0431   -3.0040
 R2A  C48   C  CR16   0  -0.300   3.1523  16.5922   -4.4545
 R2A  C49   C  CR16   0  -0.335   3.7563  17.0017   -5.6305
 R2A  C50   C  CR56   0   0.331   2.9098  17.3358   -6.6745
 R2A  C52   C  CR16   0  -0.301   1.1932  19.4951  -13.1349
 R2A  C53   C  CR16   0  -0.231   1.2662  19.8688  -14.4647
 R2A  C54   C  CR16   0  -0.291   2.4815  19.8490  -15.1355
 R2A  C56   C  CH2    0  -0.274   4.8476  19.6095  -20.0059
 R2A  C57   C  CH2    0  -0.325   3.5091  19.9530  -20.6424
 R2A  N25   N  NT     0  -0.448   2.9735  18.7928  -21.3342
 R2A  N28   N  NT     0  -0.439   4.7271  18.4590  -19.1289
 R2A  N31   N  NH1    0  -0.641   4.9884  19.1864  -16.4456
 R2A  O01   O  O      0  -0.473   2.9089  17.5283  -23.2136
 R2A  O14   O  O      0  -0.588   6.1480  24.6553  -28.1316
 R2A  O15   O  OC    -1  -0.605   3.9634  24.3168  -28.4516
 R2A  O23   O  O      0  -0.466   8.1091  20.7716  -28.2941
 R2A  O42   O  O      0  -0.594  -0.4297  15.6931   -9.4581
 R2A  O43   O  OC    -1  -0.594  -1.7962  15.8534   -7.6962
 R2A  O51   O  O      0  -0.465   3.2725  17.7476   -7.9060
 R2A  O55   O  O      0  -0.485   6.0074  19.6393  -14.4832
 R2A  H171  H  HCR6   0   0.249   7.7842  23.2904  -31.9064
 R2A  H201  H  HCR6   0   0.252  11.4330  21.1035  -31.3831
 R2A  H211  H  HCR6   0   0.266  10.6202  20.1332  -29.2621
 R2A  H241  H  HCR6   0   0.267   4.8147  19.1007  -24.5820
 R2A  H261  H  HCH2   0   0.251   2.1473  17.8837  -19.6640
 R2A  H262  H  HCH2   0   0.268   2.4702  16.7897  -21.0095
 R2A  H041  H  HCR6   0   0.273   1.3752  20.8262  -22.6934
 R2A  H051  H  HCR6   0   0.268   1.4476  22.7057  -24.2857
 R2A  H061  H  HCR6   0   0.260   3.2170  22.8141  -26.0070
 R2A  H121  H  HCH2   0   0.254   5.6044  23.4550  -30.6654
 R2A  H122  H  HCH2   0   0.238   4.6276  22.3041  -29.7865
 R2A  H193  H  HCH3   0   0.243  11.1511  23.3437  -32.8970
 R2A  H192  H  HCH3   0   0.243  10.4121  22.0243  -33.7862
 R2A  H191  H  HCH3   0   0.244   9.5142  23.5162  -33.5232
 R2A  H271  H  HCH2   0   0.249   4.0909  16.4775  -19.1486
 R2A  H272  H  HCH2   0   0.207   4.8933  16.9734  -20.6439
 R2A  H291  H  HCH2   0   0.247   5.8756  17.1595  -18.0015
 R2A  H292  H  HCH2   0   0.224   6.8387  18.1770  -19.0681
 R2A  H302  H  HCH2   0   0.258   7.0242  18.7912  -16.6664
 R2A  H301  H  HCH2   0   0.242   6.4375  20.1362  -17.6269
 R2A  H341  H  HCR6   0   0.264   4.4752  18.8192  -12.6003
 R2A  H402  H  HCH2   0   0.229  -1.0025  18.2250   -7.4622
 R2A  H401  H  HCH2   0   0.238  -0.5267  18.3186   -9.1582
 R2A  H451  H  HCR6   0   0.245  -0.1411  16.7852   -5.2837
 R2A  H473  H  HCH3   0   0.243   1.4693  16.6934   -2.1798
 R2A  H471  H  HCH3   0   0.244   0.0835  16.0253   -3.0372
 R2A  H472  H  HCH3   0   0.243   1.5135  15.0369   -2.7562
 R2A  H481  H  HCR6   0   0.252   3.7804  16.3206   -3.6144
 R2A  H491  H  HCR6   0   0.266   4.8331  17.0530   -5.7244
 R2A  H521  H  HCR6   0   0.267   0.2441  19.5040  -12.6157
 R2A  H531  H  HCR6   0   0.270   0.3705  20.1814  -14.9845
 R2A  H541  H  HCR6   0   0.266   2.5112  20.1631  -16.1711
 R2A  H562  H  HCH2   0   0.208   5.5914  19.4325  -20.8011
 R2A  H561  H  HCH2   0   0.254   5.1866  20.4761  -19.4353
 R2A  H571  H  HCH2   0   0.276   3.6379  20.7879  -21.3258
 R2A  H572  H  HCH2   0   0.251   2.8009  20.2610  -19.8691
 R2A  H311  H  HNH1   0   0.400   4.1283  18.9935  -16.9390
 R2A  C02   C  C      0   0.512   3.0017  18.6207  -22.6725

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
 R2A  C19  C18   single    1.502  0.020  1.502
 R2A  C18  C17   aromatic  1.385  0.020  1.385
 R2A  C18  C20   aromatic  1.409  0.020  1.409
 R2A  C17  C16   aromatic  1.398  0.020  1.398
 R2A  C20  C21   aromatic  1.384  0.020  1.384
 R2A  C16  C11   aromatic  1.433  0.020  1.433
 R2A  C16  C22   aromatic  1.396  0.020  1.396
 R2A  C12  C11   single    1.486  0.020  1.486
 R2A  C12  C13   single    1.557  0.020  1.557
 R2A  O14  C13   deloc     1.243  0.020  1.243
 R2A  C21  C22   aromatic  1.385  0.020  1.385
 R2A  C11  C10   aromatic  1.361  0.020  1.361
 R2A  C13  O15   deloc     1.246  0.020  1.246
 R2A  C22  O23   aromatic  1.349  0.020  1.349
 R2A  C10  O23   aromatic  1.368  0.020  1.368
 R2A  C10  C09   single    1.401  0.020  1.401
 R2A  C09  C08   triple    1.209  0.020  1.209
 R2A  C08  C07   single    1.420  0.020  1.420
 R2A  C07  C06   aromatic  1.399  0.020  1.399
 R2A  C07  C24   aromatic  1.396  0.020  1.396
 R2A  C06  C05   aromatic  1.384  0.020  1.384
 R2A  C24  C03   aromatic  1.387  0.020  1.387
 R2A  C05  C04   aromatic  1.388  0.020  1.388
 R2A  C03  C04   aromatic  1.392  0.020  1.392
 R2A  C03  C02   single    1.498  0.020  1.498
 R2A  O01  C02   double    1.223  0.020  1.223
 R2A  C02  N25   single    1.350  0.020  1.350
 R2A  N25  C57   single    1.453  0.020  1.453
 R2A  N25  C26   single    1.453  0.020  1.453
 R2A  C57  C56   single    1.521  0.020  1.521
 R2A  C26  C27   single    1.518  0.020  1.518
 R2A  C56  N28   single    1.452  0.020  1.452
 R2A  C27  N28   single    1.451  0.020  1.451
 R2A  N28  C29   single    1.450  0.020  1.450
 R2A  C29  C30   single    1.522  0.020  1.522
 R2A  C30  N31   single    1.444  0.020  1.444
 R2A  N31  C32   single    1.338  0.020  1.338
 R2A  C32  O55   double    1.224  0.020  1.224
 R2A  C32  C33   single    1.500  0.020  1.500
 R2A  C54  C33   aromatic  1.393  0.020  1.393
 R2A  C54  C53   aromatic  1.388  0.020  1.388
 R2A  C33  C34   aromatic  1.389  0.020  1.389
 R2A  C53  C52   aromatic  1.383  0.020  1.383
 R2A  C34  C35   aromatic  1.396  0.020  1.396
 R2A  C52  C35   aromatic  1.399  0.020  1.399
 R2A  C35  C36   single    1.420  0.020  1.420
 R2A  C36  C37   triple    1.209  0.020  1.209
 R2A  C37  C38   single    1.403  0.020  1.403
 R2A  O51  C38   aromatic  1.372  0.020  1.372
 R2A  O51  C50   aromatic  1.348  0.020  1.348
 R2A  C38  C39   aromatic  1.362  0.020  1.362
 R2A  O42  C41   deloc     1.244  0.020  1.244
 R2A  C50  C49   aromatic  1.385  0.020  1.385
 R2A  C50  C44   aromatic  1.393  0.020  1.393
 R2A  C39  C40   single    1.482  0.020  1.482
 R2A  C39  C44   aromatic  1.434  0.020  1.434
 R2A  C49  C48   aromatic  1.384  0.020  1.384
 R2A  C40  C41   single    1.560  0.020  1.560
 R2A  C41  O43   deloc     1.244  0.020  1.244
 R2A  C44  C45   aromatic  1.397  0.020  1.397
 R2A  C48  C46   aromatic  1.409  0.020  1.409
 R2A  C45  C46   aromatic  1.385  0.020  1.385
 R2A  C46  C47   single    1.502  0.020  1.502
 R2A  C17  H171  single    0.930  0.020  1.080
 R2A  C20  H201  single    0.930  0.020  1.080
 R2A  C21  H211  single    0.930  0.020  1.080
 R2A  C24  H241  single    0.930  0.020  1.080
 R2A  C26  H261  single    0.970  0.020  1.090
 R2A  C26  H262  single    0.970  0.020  1.090
 R2A  C04  H041  single    0.930  0.020  1.080
 R2A  C05  H051  single    0.930  0.020  1.080
 R2A  C06  H061  single    0.930  0.020  1.080
 R2A  C12  H121  single    0.970  0.020  1.090
 R2A  C12  H122  single    0.970  0.020  1.090
 R2A  C19  H193  single    0.970  0.020  1.090
 R2A  C19  H192  single    0.970  0.020  1.090
 R2A  C19  H191  single    0.970  0.020  1.090
 R2A  C27  H271  single    0.970  0.020  1.090
 R2A  C27  H272  single    0.970  0.020  1.090
 R2A  C29  H291  single    0.970  0.020  1.090
 R2A  C29  H292  single    0.970  0.020  1.090
 R2A  C30  H302  single    0.970  0.020  1.090
 R2A  C30  H301  single    0.970  0.020  1.090
 R2A  C34  H341  single    0.930  0.020  1.080
 R2A  C40  H402  single    0.970  0.020  1.090
 R2A  C40  H401  single    0.970  0.020  1.090
 R2A  C45  H451  single    0.930  0.020  1.080
 R2A  C47  H473  single    0.970  0.020  1.090
 R2A  C47  H471  single    0.970  0.020  1.090
 R2A  C47  H472  single    0.970  0.020  1.090
 R2A  C48  H481  single    0.930  0.020  1.080
 R2A  C49  H491  single    0.930  0.020  1.080
 R2A  C52  H521  single    0.930  0.020  1.080
 R2A  C53  H531  single    0.930  0.020  1.080
 R2A  C54  H541  single    0.930  0.020  1.080
 R2A  C56  H562  single    0.970  0.020  1.090
 R2A  C56  H561  single    0.970  0.020  1.090
 R2A  C57  H571  single    0.970  0.020  1.090
 R2A  C57  H572  single    0.970  0.020  1.090
 R2A  N31  H311  single    0.860  0.020  1.020

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
 R2A  O23   C10  C11   112.49  3.000
 R2A  O23   C10  C09   119.19  3.000
 R2A  C11   C10  C09   128.31  3.000
 R2A  O15   C13  O14   127.64  3.000
 R2A  O15   C13  C12   115.73  3.000
 R2A  O14   C13  C12   116.60  3.000
 R2A  H171  C17  C18   120.32  3.000
 R2A  H171  C17  C16   120.44  3.000
 R2A  C18   C17  C16   119.24  3.000
 R2A  H201  C20  C18   118.75  3.000
 R2A  H201  C20  C21   118.74  3.000
 R2A  C18   C20  C21   122.50  3.000
 R2A  H211  C21  C22   122.03  3.000
 R2A  H211  C21  C20   121.48  3.000
 R2A  C22   C21  C20   116.49  3.000
 R2A  O23   C22  C16   110.56  3.000
 R2A  O23   C22  C21   126.51  3.000
 R2A  C16   C22  C21   122.92  3.000
 R2A  H241  C24  C07   119.49  3.000
 R2A  H241  C24  C03   120.30  3.000
 R2A  C07   C24  C03   120.21  3.000
 R2A  H262  C26  H261  108.04  3.000
 R2A  H262  C26  N25   110.02  3.000
 R2A  H261  C26  N25   108.19  3.000
 R2A  H262  C26  C27   110.62  3.000
 R2A  H261  C26  C27   109.65  3.000
 R2A  N25   C26  C27   110.27  3.000
 R2A  C04   C03  C02   121.39  3.000
 R2A  C02   C03  C24   118.44  3.000
 R2A  C04   C03  C24   119.89  3.000
 R2A  H041  C04  C05   119.81  3.000
 R2A  H041  C04  C03   120.18  3.000
 R2A  C05   C04  C03   120.01  3.000
 R2A  H051  C05  C06   119.76  3.000
 R2A  H051  C05  C04   119.81  3.000
 R2A  C06   C05  C04   120.43  3.000
 R2A  H061  C06  C07   119.62  3.000
 R2A  H061  C06  C05   120.53  3.000
 R2A  C07   C06  C05   119.84  3.000
 R2A  C08   C07  C06   119.51  3.000
 R2A  C06   C07  C24   119.60  3.000
 R2A  C08   C07  C24   120.88  3.000
 R2A  C09   C08  C07   180.00  3.000
 R2A  C08   C09  C10   180.00  3.000
 R2A  C16   C11  C12   129.53  3.000
 R2A  C12   C11  C10   125.58  3.000
 R2A  C16   C11  C10   104.89  3.000
 R2A  H122  C12  H121  106.03  3.000
 R2A  H122  C12  C11   109.90  3.000
 R2A  H121  C12  C11   109.11  3.000
 R2A  H122  C12  C13   109.71  3.000
 R2A  H121  C12  C13   107.67  3.000
 R2A  C11   C12  C13   114.08  3.000
 R2A  C11   C16  C22   106.07  3.000
 R2A  C22   C16  C17   119.36  3.000
 R2A  C11   C16  C17   134.58  3.000
 R2A  C19   C18  C20   119.46  3.000
 R2A  C20   C18  C17   119.49  3.000
 R2A  C19   C18  C17   121.05  3.000
 R2A  H191  C19  H192  107.74  3.000
 R2A  H191  C19  H193  107.76  3.000
 R2A  H192  C19  H193  107.00  3.000
 R2A  H191  C19  C18   111.47  3.000
 R2A  H192  C19  C18   111.34  3.000
 R2A  H193  C19  C18   111.33  3.000
 R2A  H272  C27  H271  107.39  3.000
 R2A  H272  C27  N28   112.18  3.000
 R2A  H271  C27  N28   109.02  3.000
 R2A  H272  C27  C26   109.08  3.000
 R2A  H271  C27  C26   109.06  3.000
 R2A  N28   C27  C26   110.03  3.000
 R2A  H292  C29  H291  106.85  3.000
 R2A  H292  C29  N28   112.63  3.000
 R2A  H291  C29  N28   108.04  3.000
 R2A  H292  C29  C30   109.08  3.000
 R2A  H291  C29  C30   108.27  3.000
 R2A  N28   C29  C30   111.76  3.000
 R2A  H301  C30  H302  106.84  3.000
 R2A  H301  C30  N31   110.64  3.000
 R2A  H302  C30  N31   109.99  3.000
 R2A  H301  C30  C29   111.28  3.000
 R2A  H302  C30  C29   108.97  3.000
 R2A  N31   C30  C29   109.09  3.000
 R2A  O55   C32  N31   123.42  3.000
 R2A  O55   C32  C33   120.72  3.000
 R2A  N31   C32  C33   115.86  3.000
 R2A  C54   C33  C34   119.49  3.000
 R2A  C34   C33  C32   117.82  3.000
 R2A  C54   C33  C32   122.67  3.000
 R2A  H341  C34  C35   119.51  3.000
 R2A  H341  C34  C33   119.97  3.000
 R2A  C35   C34  C33   120.52  3.000
 R2A  C52   C35  C36   120.22  3.000
 R2A  C36   C35  C34   120.32  3.000
 R2A  C52   C35  C34   119.45  3.000
 R2A  C37   C36  C35   180.00  3.000
 R2A  C38   C37  C36   180.00  3.000
 R2A  O51   C38  C39   112.06  3.000
 R2A  C39   C38  C37   130.43  3.000
 R2A  O51   C38  C37   117.50  3.000
 R2A  C44   C39  C40   126.37  3.000
 R2A  C44   C39  C38   105.07  3.000
 R2A  C40   C39  C38   128.46  3.000
 R2A  H401  C40  H402  107.71  3.000
 R2A  H401  C40  C41   109.40  3.000
 R2A  H402  C40  C41   110.74  3.000
 R2A  H401  C40  C39   109.64  3.000
 R2A  H402  C40  C39   109.53  3.000
 R2A  C41   C40  C39   109.79  3.000
 R2A  O43   C41  O42   127.97  3.000
 R2A  O43   C41  C40   116.74  3.000
 R2A  O42   C41  C40   115.29  3.000
 R2A  C50   C44  C45   119.68  3.000
 R2A  C45   C44  C39   134.20  3.000
 R2A  C50   C44  C39   106.12  3.000
 R2A  H451  C45  C46   120.54  3.000
 R2A  H451  C45  C44   120.39  3.000
 R2A  C46   C45  C44   119.07  3.000
 R2A  C48   C46  C47   119.50  3.000
 R2A  C47   C46  C45   121.06  3.000
 R2A  C48   C46  C45   119.44  3.000
 R2A  H472  C47  H471  107.74  3.000
 R2A  H472  C47  H473  107.03  3.000
 R2A  H471  C47  H473  107.76  3.000
 R2A  H472  C47  C46   111.26  3.000
 R2A  H471  C47  C46   111.43  3.000
 R2A  H473  C47  C46   111.42  3.000
 R2A  H481  C48  C49   118.68  3.000
 R2A  H481  C48  C46   118.72  3.000
 R2A  C49   C48  C46   122.60  3.000
 R2A  H491  C49  C50   122.09  3.000
 R2A  H491  C49  C48   121.47  3.000
 R2A  C50   C49  C48   116.43  3.000
 R2A  O51   C50  C49   126.72  3.000
 R2A  C49   C50  C44   122.78  3.000
 R2A  O51   C50  C44   110.50  3.000
 R2A  H521  C52  C53   120.35  3.000
 R2A  H521  C52  C35   119.76  3.000
 R2A  C53   C52  C35   119.89  3.000
 R2A  H531  C53  C54   119.79  3.000
 R2A  H531  C53  C52   119.76  3.000
 R2A  C54   C53  C52   120.45  3.000
 R2A  H541  C54  C53   118.82  3.000
 R2A  H541  C54  C33   120.97  3.000
 R2A  C53   C54  C33   120.18  3.000
 R2A  H561  C56  H562  107.15  3.000
 R2A  H561  C56  N28   109.83  3.000
 R2A  H562  C56  N28   111.37  3.000
 R2A  H561  C56  C57   108.22  3.000
 R2A  H562  C56  C57   109.14  3.000
 R2A  N28   C56  C57   111.02  3.000
 R2A  H572  C57  H571  107.78  3.000
 R2A  H572  C57  N25   108.84  3.000
 R2A  H571  C57  N25   110.96  3.000
 R2A  H572  C57  C56   109.74  3.000
 R2A  H571  C57  C56   109.41  3.000
 R2A  N25   C57  C56   110.07  3.000
 R2A  C57   N25  C02   124.48  3.000
 R2A  C57   N25  C26   112.02  3.000
 R2A  C02   N25  C26   119.94  3.000
 R2A  C56   N28  C29   112.75  3.000
 R2A  C29   N28  C27   112.76  3.000
 R2A  C56   N28  C27   111.04  3.000
 R2A  H311  N31  C32   121.05  3.000
 R2A  H311  N31  C30   114.83  3.000
 R2A  C32   N31  C30   124.12  3.000
 R2A  C22   O23  C10   106.00  3.000
 R2A  C50   O51  C38   106.24  3.000
 R2A  O01   C02  N25   123.45  3.000
 R2A  N25   C02  C03   117.61  3.000
 R2A  O01   C02  C03   118.90  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
 R2A  CONST_01  C17   C16  C11  C10   180.00   0.0  0
 R2A  CONST_02  C22   C16  C11  C10     0.00   0.0  0
 R2A  CONST_03  C16   C22  O23  C10     0.00   0.0  0
 R2A  CONST_04  C21   C22  O23  C10   180.00   0.0  0
 R2A  CONST_05  C21   C20  C18  C17     0.00   0.0  0
 R2A  CONST_06  C21   C22  C16  C17     0.00   0.0  0
 R2A  CONST_07  O23   C22  C16  C17   180.00   0.0  0
 R2A  CONST_08  C16   C17  C18  C20     0.00   0.0  0
 R2A  CONST_09  C16   C22  C21  C20     0.00   0.0  0
 R2A  CONST_10  O23   C22  C21  C20   180.00   0.0  0
 R2A  CONST_11  C11   C16  C22  C21   180.00   0.0  0
 R2A  CONST_12  C18   C17  C16  C22     0.00   0.0  0
 R2A  CONST_13  C18   C20  C21  C22     0.00   0.0  0
 R2A  CONST_14  C11   C10  O23  C22     0.00   0.0  0
 R2A  CONST_15  C05   C06  C07  C24     0.00   0.0  0
 R2A  CONST_16  C05   C04  C03  C24     0.00   0.0  0
 R2A  CONST_17  C06   C07  C24  C03     0.00   0.0  0
 R2A  CONST_18  C06   C05  C04  C03     0.00   0.0  0
 R2A  CONST_19  C07   C06  C05  C04     0.00   0.0  0
 R2A  CONST_20  C07   C24  C03  C04     0.00   0.0  0
 R2A  CONST_21  C18   C17  C16  C11   180.00   0.0  0
 R2A  CONST_22  O23   C22  C16  C11     0.00   0.0  0
 R2A  CONST_23  O23   C10  C11  C16     0.00   0.0  0
 R2A  CONST_24  C52   C53  C54  C33     0.00   0.0  0
 R2A  CONST_25  C52   C35  C34  C33     0.00   0.0  0
 R2A  CONST_26  C53   C54  C33  C34     0.00   0.0  0
 R2A  CONST_27  C53   C52  C35  C34     0.00   0.0  0
 R2A  CONST_28  C54   C33  C34  C35     0.00   0.0  0
 R2A  CONST_29  C54   C53  C52  C35     0.00   0.0  0
 R2A  CONST_30  C49   C50  O51  C38   180.00   0.0  0
 R2A  CONST_31  C44   C50  O51  C38     0.00   0.0  0
 R2A  CONST_32  C50   C44  C39  C38     0.00   0.0  0
 R2A  CONST_33  C45   C44  C39  C38   180.00   0.0  0
 R2A  CONST_34  C50   O51  C38  C39     0.00   0.0  0
 R2A  CONST_35  O51   C50  C44  C39     0.00   0.0  0
 R2A  CONST_36  C49   C50  C44  C39   180.00   0.0  0
 R2A  CONST_37  C46   C45  C44  C39   180.00   0.0  0
 R2A  CONST_38  C48   C49  C50  C44     0.00   0.0  0
 R2A  CONST_39  O51   C38  C39  C44     0.00   0.0  0
 R2A  CONST_40  C48   C46  C45  C44     0.00   0.0  0
 R2A  CONST_41  O51   C50  C44  C45   180.00   0.0  0
 R2A  CONST_42  C49   C50  C44  C45     0.00   0.0  0
 R2A  CONST_43  C49   C48  C46  C45     0.00   0.0  0
 R2A  CONST_44  C50   C49  C48  C46     0.00   0.0  0
 R2A  CONST_45  C50   C44  C45  C46     0.00   0.0  0
 R2A  CONST_46  O51   C50  C49  C48   180.00   0.0  0
 R2A  CONST_47  C12   C11  C16  C17     0.00   0.0  0
 R2A  CONST_48  C19   C18  C20  C21   180.00   0.0  0
 R2A  CONST_49  C12   C11  C16  C22   180.00   0.0  0
 R2A  CONST_50  C09   C10  O23  C22   180.00   0.0  0
 R2A  CONST_51  C07   C24  C03  C02   180.00   0.0  0
 R2A  CONST_52  C05   C04  C03  C02   180.00   0.0  0
 R2A  CONST_53  C08   C07  C24  C03   180.00   0.0  0
 R2A  CONST_54  C08   C07  C06  C05   180.00   0.0  0
 R2A  CONST_55  C16   C11  C10  C09   180.00   0.0  0
 R2A  CONST_56  O23   C10  C11  C12   180.00   0.0  0
 R2A  CONST_57  C19   C18  C17  C16   180.00   0.0  0
 R2A  CONST_58  C53   C54  C33  C32   180.00   0.0  0
 R2A  CONST_59  C35   C34  C33  C32   180.00   0.0  0
 R2A  CONST_60  C36   C35  C34  C33   180.00   0.0  0
 R2A  CONST_61  C53   C52  C35  C36   180.00   0.0  0
 R2A  CONST_62  C50   O51  C38  C37   180.00   0.0  0
 R2A  CONST_63  C44   C39  C38  C37   180.00   0.0  0
 R2A  CONST_64  O51   C38  C39  C40   180.00   0.0  0
 R2A  CONST_65  C50   C44  C39  C40   180.00   0.0  0
 R2A  CONST_66  C45   C44  C39  C40     0.00   0.0  0
 R2A  CONST_67  C47   C46  C45  C44   180.00   0.0  0
 R2A  CONST_68  C49   C48  C46  C47   180.00   0.0  0
 R2A  CONST_69  C03   C02  N25  C26   180.00   0.0  0
 R2A  CONST_71  H201  C20  C18  C17   180.00   0.0  0
 R2A  CONST_72  H171  C17  C18  C20   180.00   0.0  0
 R2A  CONST_73  H061  C06  C07  C24   180.00   0.0  0
 R2A  CONST_74  H041  C04  C03  C24   180.00   0.0  0
 R2A  CONST_75  H051  C05  C04  C03   180.00   0.0  0
 R2A  CONST_76  H241  C24  C03  C04   180.00   0.0  0
 R2A  CONST_77  H211  C21  C22  C16   180.00   0.0  0
 R2A  CONST_78  H531  C53  C54  C33   180.00   0.0  0
 R2A  CONST_79  H541  C54  C33  C34   180.00   0.0  0
 R2A  CONST_80  H521  C52  C35  C34   180.00   0.0  0
 R2A  CONST_81  H451  C45  C44  C39     0.00   0.0  0
 R2A  CONST_82  H491  C49  C50  C44   180.00   0.0  0
 R2A  CONST_83  H481  C48  C46  C45   180.00   0.0  0
 R2A  CONST_84  H341  C34  C35  C52   180.00   0.0  0
 R2A  CONST_85  O01   C02  N25  C26     0.00   0.0  0
 R2A  CONST_87  C33   C32  N31  C30   180.00   0.0  0
 R2A  CONST_88  H311  N31  C32  C33     0.00   0.0  0
 R2A  CONST_89  O55   C32  N31  C30     0.00   0.0  0
 R2A  Var_01    C56   C57  N25  C26    55.64  30.0  1
 R2A  Var_02    C56   N28  C27  C26   -57.95  30.0  1
 R2A  Var_03    C57   N25  C26  C27   -56.92  30.0  1
 R2A  Var_04    C57   C56  N28  C27    57.33  30.0  1
 R2A  Var_05    N28   C56  C57  N25   -55.32  30.0  1
 R2A  Var_06    N28   C27  C26  N25    57.23  30.0  1
 R2A  Var_07    N25   C02  C03  C24   128.70  30.0  2
 R2A  Var_08    C13   C12  C11  C10    64.00  30.0  3
 R2A  Var_09    C30   C29  N28  C27  -156.98  30.0  3
 R2A  Var_10    N31   C32  C33  C34   150.88  30.0  2
 R2A  Var_11    C41   C40  C39  C38   101.80  30.0  2
 R2A  Var_12    H193  C19  C18  C17   122.46  30.0  2
 R2A  Var_13    H473  C47  C46  C45  -120.60  30.0  2
 R2A  Var_14    O14   C13  C12  C11    34.87  30.0  3
 R2A  Var_15    O42   C41  C40  C39   -66.15  30.0  3
 R2A  Var_16    N31   C30  C29  N28    51.41  30.0  3
 R2A  Var_17    C32   N31  C30  C29   150.64  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
 R2A  plan-1  C24   0.020
 R2A  plan-1  C03   0.020
 R2A  plan-1  C04   0.020
 R2A  plan-1  C05   0.020
 R2A  plan-1  C06   0.020
 R2A  plan-1  C07   0.020
 R2A  plan-1  C08   0.020
 R2A  plan-1  C09   0.020
 R2A  plan-1  H241  0.020
 R2A  plan-1  H041  0.020
 R2A  plan-1  H051  0.020
 R2A  plan-1  H061  0.020
 R2A  plan-1  C02   0.020
 R2A  plan-2  C40   0.020
 R2A  plan-2  C41   0.020
 R2A  plan-2  O42   0.020
 R2A  plan-2  O43   0.020
 R2A  plan-3  C32   0.020
 R2A  plan-3  C33   0.020
 R2A  plan-3  C34   0.020
 R2A  plan-3  C35   0.020
 R2A  plan-3  C36   0.020
 R2A  plan-3  C37   0.020
 R2A  plan-3  C52   0.020
 R2A  plan-3  C53   0.020
 R2A  plan-3  C54   0.020
 R2A  plan-3  H341  0.020
 R2A  plan-3  H521  0.020
 R2A  plan-3  H531  0.020
 R2A  plan-3  H541  0.020
 R2A  plan-4  C10   0.020
 R2A  plan-4  C17   0.020
 R2A  plan-4  C20   0.020
 R2A  plan-4  C21   0.020
 R2A  plan-4  C22   0.020
 R2A  plan-4  C08   0.020
 R2A  plan-4  C09   0.020
 R2A  plan-4  C11   0.020
 R2A  plan-4  C12   0.020
 R2A  plan-4  C16   0.020
 R2A  plan-4  C18   0.020
 R2A  plan-4  C19   0.020
 R2A  plan-4  O23   0.020
 R2A  plan-4  H171  0.020
 R2A  plan-4  H201  0.020
 R2A  plan-4  H211  0.020
 R2A  plan-5  C36   0.020
 R2A  plan-5  C37   0.020
 R2A  plan-5  C38   0.020
 R2A  plan-5  C39   0.020
 R2A  plan-5  C40   0.020
 R2A  plan-5  C44   0.020
 R2A  plan-5  C45   0.020
 R2A  plan-5  C46   0.020
 R2A  plan-5  C47   0.020
 R2A  plan-5  C48   0.020
 R2A  plan-5  C49   0.020
 R2A  plan-5  C50   0.020
 R2A  plan-5  O51   0.020
 R2A  plan-5  H451  0.020
 R2A  plan-5  H481  0.020
 R2A  plan-5  H491  0.020
 R2A  plan-6  C26   0.020
 R2A  plan-6  C03   0.020
 R2A  plan-6  C57   0.020
 R2A  plan-6  N25   0.020
 R2A  plan-6  O01   0.020
 R2A  plan-6  C02   0.020
 R2A  plan-7  C30   0.020
 R2A  plan-7  C32   0.020
 R2A  plan-7  C33   0.020
 R2A  plan-7  N31   0.020
 R2A  plan-7  O55   0.020
 R2A  plan-7  H311  0.020
 R2A  plan-8  C13   0.020
 R2A  plan-8  C12   0.020
 R2A  plan-8  O14   0.020
 R2A  plan-8  O15   0.020

