# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 09:19:44 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(F)cc1Oc2n(c3ccccc3)c4c(Cc5ccccc5)nccc4c2C(=O)N6CCNCC6
#
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
 S53  S53  '[7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone'  ligand  68  39  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_S53
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
 S53  N1    N  N     0  -0.425  -3.0882   1.1847   2.5647
 S53  C2    C  CR6   0   0.260  -2.6470   0.3527   1.6344
 S53  C3    C  CR56  0   0.232  -1.3447   0.5074   1.1447
 S53  C4    C  CR56  0   0.169  -0.5409   1.5777   1.5902
 S53  C5    C  CR16  0  -0.432  -1.0494   2.4434   2.5564
 S53  C6    C  CR16  0  -0.095  -2.3224   2.1839   3.0122
 S53  N9    N  NR5   0  -0.666  -0.6047  -0.1977   0.2089
 S53  C10   C  CR5   0   0.518   0.6056   0.4266   0.0746
 S53  C11   C  CR5   0  -0.220   0.6960   1.5272   0.8781
 S53  C12   C  CR6   0   0.206  -0.8942  -1.4421  -0.4135
 S53  C13   C  CR16  0  -0.226  -0.8874  -2.6040   0.3471
 S53  C14   C  CR16  0  -0.254  -1.1477  -3.8196  -0.2643
 S53  C15   C  CR16  0  -0.235  -1.3925  -3.8737  -1.6311
 S53  C16   C  CR16  0  -0.259  -1.3810  -2.7098  -2.3861
 S53  C17   C  CR16  0  -0.267  -1.1335  -1.4864  -1.7783
 S53  C23   C  CH2   0  -0.610  -3.6533  -0.6595   1.1440
 S53  C24   C  CR6   0   0.146  -4.6453  -0.0151   0.2052
 S53  C27   C  CR16  0  -0.306  -4.4843  -0.1108  -1.1736
 S53  C28   C  CR16  0  -0.242  -5.3815   0.5001  -2.0405
 S53  C29   C  CR16  0  -0.271  -6.4578   1.2168  -1.5360
 S53  C30   C  CR16  0  -0.240  -6.6296   1.3154  -0.1605
 S53  C31   C  CR16  0  -0.300  -5.7295   0.7055   0.7022
 S53  O37   O  O2    0  -0.496   1.5180  -0.0574  -0.7731
 S53  C38   C  CR6   0   0.346   2.1683  -1.2305  -0.4542
 S53  C39   C  CR16  0  -0.467   2.3603  -1.6042   0.8656
 S53  C40   C  CR6   0   0.527   3.0257  -2.7904   1.1068
 S53  C41   C  CR16  0  -0.409   3.5055  -3.5866   0.0893
 S53  C42   C  CR16  0  -0.290   3.3046  -3.1649  -1.2184
 S53  C43   C  CR6   0   0.035   2.6339  -1.9869  -1.5265
 S53  C47   C  CH3   0  -0.719   2.4083  -1.5533  -2.9429
 S53  F51   F  F     0  -0.315   3.2092  -3.1684   2.3809
 S53  C52   C  C     0   0.505   1.8725   2.3767   1.1650
 S53  N53   N  NT    0  -0.458   2.5704   2.8892   0.1315
 S53  O54   O  O     0  -0.493   2.1787   2.5722   2.3368
 S53  C55   C  CH2   0  -0.312   3.7845   3.6510   0.3850
 S53  C56   C  CH2   0  -0.318   4.8447   3.2969  -0.6532
 S53  N57   N  NH1   0  -0.579   4.3938   3.4303  -2.0271
 S53  C58   C  CH2   0  -0.320   3.1544   2.7037  -2.2379
 S53  C59   C  CH2   0  -0.310   2.0700   3.0536  -1.2258
 S53  H5    H  HCR6  0   0.257  -0.4762   3.2744   2.9420
 S53  H6    H  HCR6  0   0.257  -2.7635   2.8116   3.7782
 S53  H13   H  HCR6  0   0.275  -0.6818  -2.5535   1.4087
 S53  H14   H  HCR6  0   0.268  -1.1492  -4.7256   0.3266
 S53  H15   H  HCR6  0   0.266  -1.5913  -4.8248  -2.1071
 S53  H16   H  HCR6  0   0.269  -1.5685  -2.7485  -3.4507
 S53  H17   H  HCR6  0   0.286  -1.1334  -0.5750  -2.3628
 S53  H23   H  HCH2  0   0.276  -3.1775  -1.5044   0.6522
 S53  H23A  H  HCH2  0   0.280  -4.1767  -1.0541   2.0162
 S53  H27   H  HCR6  0   0.254  -3.6504  -0.6729  -1.5764
 S53  H28   H  HCR6  0   0.253  -5.2393   0.4116  -3.1101
 S53  H29   H  HCR6  0   0.254  -7.1611   1.6910  -2.2083
 S53  H30   H  HCR6  0   0.253  -7.4701   1.8658   0.2426
 S53  H31   H  HCR6  0   0.246  -5.8706   0.7882   1.7727
 S53  H39   H  HCR6  0   0.299   2.0025  -1.0016   1.6923
 S53  H41   H  HCR6  0   0.280   4.0232  -4.5112   0.3056
 S53  H42   H  HCR6  0   0.267   3.6759  -3.7802  -2.0282
 S53  H47   H  HCH3  0   0.250   2.8404  -0.5721  -3.1453
 S53  H47A  H  HCH3  0   0.250   2.8592  -2.2619  -3.6353
 S53  H47B  H  HCH3  0   0.254   1.3439  -1.4914  -3.1757
 S53  H55   H  HCH2  0   0.235   3.5584   4.7234   0.3374
 S53  H55A  H  HCH2  0   0.262   4.1499   3.4359   1.3861
 S53  H56   H  HCH2  0   0.245   5.7183   3.9321  -0.4983
 S53  H56A  H  HCH2  0   0.227   5.1657   2.2627  -0.4925
 S53  HN57  H  HNH1  0   0.345   4.2435   4.4117  -2.2338
 S53  H58   H  HCH2  0   0.245   2.7843   2.9084  -3.2437
 S53  H58A  H  HCH2  0   0.231   3.3671   1.6321  -2.1805
 S53  H59   H  HCH2  0   0.264   1.1803   2.4527  -1.3910
 S53  H59A  H  HCH2  0   0.243   1.7765   4.1021  -1.3622

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
 S53  N1   C2    aromatic  1.324  0.020  1.324
 S53  N1   C6    aromatic  1.336  0.020  1.336
 S53  C23  C2    single    1.509  0.020  1.509
 S53  C2   C3    aromatic  1.400  0.020  1.400
 S53  C3   C4    aromatic  1.411  0.020  1.411
 S53  C3   N9    aromatic  1.386  0.020  1.386
 S53  C5   C4    aromatic  1.393  0.020  1.393
 S53  C4   C11   aromatic  1.428  0.020  1.428
 S53  C6   C5    aromatic  1.377  0.020  1.377
 S53  C5   H5    single    0.930  0.020  1.080
 S53  C6   H6    single    0.930  0.020  1.080
 S53  C12  N9    single    1.421  0.020  1.421
 S53  N9   C10   aromatic  1.368  0.020  1.368
 S53  C11  C10   aromatic  1.366  0.020  1.366
 S53  C10  O37   single    1.336  0.020  1.336
 S53  C11  C52   single    1.479  0.020  1.479
 S53  C13  C12   aromatic  1.389  0.020  1.389
 S53  C12  C17   aromatic  1.386  0.020  1.386
 S53  C14  C13   aromatic  1.385  0.020  1.385
 S53  C13  H13   single    0.930  0.020  1.080
 S53  C14  C15   aromatic  1.390  0.020  1.390
 S53  C14  H14   single    0.930  0.020  1.080
 S53  C15  C16   aromatic  1.387  0.020  1.387
 S53  C15  H15   single    0.930  0.020  1.080
 S53  C16  C17   aromatic  1.388  0.020  1.388
 S53  C16  H16   single    0.930  0.020  1.080
 S53  C17  H17   single    0.930  0.020  1.080
 S53  C24  C23   single    1.510  0.020  1.510
 S53  C23  H23   single    0.970  0.020  1.090
 S53  C23  H23A  single    0.970  0.020  1.090
 S53  C31  C24   aromatic  1.393  0.020  1.393
 S53  C27  C24   aromatic  1.391  0.020  1.391
 S53  C28  C27   aromatic  1.389  0.020  1.389
 S53  C27  H27   single    0.930  0.020  1.080
 S53  C29  C28   aromatic  1.388  0.020  1.388
 S53  C28  H28   single    0.930  0.020  1.080
 S53  C29  C30   aromatic  1.390  0.020  1.390
 S53  C29  H29   single    0.930  0.020  1.080
 S53  C30  C31   aromatic  1.388  0.020  1.388
 S53  C30  H30   single    0.930  0.020  1.080
 S53  C31  H31   single    0.930  0.020  1.080
 S53  O37  C38   single    1.379  0.020  1.379
 S53  C38  C43   aromatic  1.392  0.020  1.392
 S53  C38  C39   aromatic  1.385  0.020  1.385
 S53  C39  C40   aromatic  1.381  0.020  1.381
 S53  C39  H39   single    0.930  0.020  1.080
 S53  C40  F51   single    1.342  0.020  1.342
 S53  C40  C41   aromatic  1.378  0.020  1.378
 S53  C42  C41   aromatic  1.389  0.020  1.389
 S53  C41  H41   single    0.930  0.020  1.080
 S53  C43  C42   aromatic  1.390  0.020  1.390
 S53  C42  H42   single    0.930  0.020  1.080
 S53  C47  C43   single    1.498  0.020  1.498
 S53  C47  H47   single    0.970  0.020  1.090
 S53  C47  H47A  single    0.970  0.020  1.090
 S53  C47  H47B  single    0.970  0.020  1.090
 S53  O54  C52   double    1.227  0.020  1.227
 S53  C52  N53   single    1.348  0.020  1.348
 S53  N53  C55   single    1.456  0.020  1.456
 S53  N53  C59   single    1.456  0.020  1.456
 S53  C55  C56   single    1.525  0.020  1.525
 S53  C55  H55   single    0.970  0.020  1.090
 S53  C55  H55A  single    0.970  0.020  1.090
 S53  C56  N57   single    1.452  0.020  1.452
 S53  C56  H56   single    0.970  0.020  1.090
 S53  C56  H56A  single    0.970  0.020  1.090
 S53  C58  N57   single    1.452  0.020  1.452
 S53  N57  HN57  single    0.890  0.020  1.040
 S53  C59  C58   single    1.524  0.020  1.524
 S53  C58  H58   single    0.970  0.020  1.090
 S53  C58  H58A  single    0.970  0.020  1.090
 S53  C59  H59   single    0.970  0.020  1.090
 S53  C59  H59A  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 S53  C6    N1   C2    120.96  3.000
 S53  C23   C2   C3    125.50  3.000
 S53  C3    C2   N1    119.11  3.000
 S53  C23   C2   N1    115.32  3.000
 S53  N9    C3   C4    107.16  3.000
 S53  N9    C3   C2    132.59  3.000
 S53  C4    C3   C2    120.22  3.000
 S53  C11   C4   C5    133.14  3.000
 S53  C11   C4   C3    108.01  3.000
 S53  C5    C4   C3    118.84  3.000
 S53  H5    C5   C6    121.15  3.000
 S53  H5    C5   C4    122.11  3.000
 S53  C6    C5   C4    116.74  3.000
 S53  H6    C6   C5    120.07  3.000
 S53  H6    C6   N1    115.88  3.000
 S53  C5    C6   N1    124.06  3.000
 S53  C12   N9   C10   122.46  3.000
 S53  C10   N9   C3    107.84  3.000
 S53  C12   N9   C3    129.23  3.000
 S53  O37   C10  C11   128.32  3.000
 S53  O37   C10  N9    120.06  3.000
 S53  C11   C10  N9    111.62  3.000
 S53  C52   C11  C10   129.01  3.000
 S53  C52   C11  C4    124.88  3.000
 S53  C10   C11  C4    105.34  3.000
 S53  C17   C12  C13   120.88  3.000
 S53  C17   C12  N9    119.62  3.000
 S53  C13   C12  N9    119.46  3.000
 S53  H13   C13  C14   120.63  3.000
 S53  H13   C13  C12   119.93  3.000
 S53  C14   C13  C12   119.44  3.000
 S53  H14   C14  C15   120.29  3.000
 S53  H14   C14  C13   119.61  3.000
 S53  C15   C14  C13   120.09  3.000
 S53  H15   C15  C16   119.98  3.000
 S53  H15   C15  C14   119.95  3.000
 S53  C16   C15  C14   120.07  3.000
 S53  H16   C16  C17   119.56  3.000
 S53  H16   C16  C15   120.27  3.000
 S53  C17   C16  C15   120.17  3.000
 S53  H17   C17  C16   120.36  3.000
 S53  H17   C17  C12   120.30  3.000
 S53  C16   C17  C12   119.33  3.000
 S53  H23A  C23  H23   106.89  3.000
 S53  H23A  C23  C24   109.64  3.000
 S53  H23   C23  C24   109.74  3.000
 S53  H23A  C23  C2    107.62  3.000
 S53  H23   C23  C2    112.11  3.000
 S53  C24   C23  C2    110.72  3.000
 S53  C31   C24  C27   118.62  3.000
 S53  C27   C24  C23   120.71  3.000
 S53  C31   C24  C23   120.66  3.000
 S53  H27   C27  C28   119.56  3.000
 S53  H27   C27  C24   119.55  3.000
 S53  C28   C27  C24   120.89  3.000
 S53  H28   C28  C29   120.21  3.000
 S53  H28   C28  C27   119.72  3.000
 S53  C29   C28  C27   120.07  3.000
 S53  H29   C29  C30   120.22  3.000
 S53  H29   C29  C28   120.29  3.000
 S53  C30   C29  C28   119.49  3.000
 S53  H30   C30  C31   119.70  3.000
 S53  H30   C30  C29   120.04  3.000
 S53  C31   C30  C29   120.26  3.000
 S53  H31   C31  C30   119.77  3.000
 S53  H31   C31  C24   119.57  3.000
 S53  C30   C31  C24   120.67  3.000
 S53  C38   O37  C10   118.92  3.000
 S53  C43   C38  C39   122.74  3.000
 S53  C39   C38  O37   121.03  3.000
 S53  C43   C38  O37   116.22  3.000
 S53  H39   C39  C40   120.22  3.000
 S53  H39   C39  C38   122.08  3.000
 S53  C40   C39  C38   117.70  3.000
 S53  F51   C40  C41   119.39  3.000
 S53  C41   C40  C39   122.34  3.000
 S53  F51   C40  C39   118.27  3.000
 S53  H41   C41  C42   121.15  3.000
 S53  H41   C41  C40   120.85  3.000
 S53  C42   C41  C40   118.00  3.000
 S53  H42   C42  C43   118.76  3.000
 S53  H42   C42  C41   118.83  3.000
 S53  C43   C42  C41   122.40  3.000
 S53  C47   C43  C42   121.83  3.000
 S53  C47   C43  C38   121.36  3.000
 S53  C42   C43  C38   116.81  3.000
 S53  H47B  C47  H47A  107.77  3.000
 S53  H47B  C47  H47   107.20  3.000
 S53  H47A  C47  H47   107.66  3.000
 S53  H47B  C47  C43   111.40  3.000
 S53  H47A  C47  C43   110.52  3.000
 S53  H47   C47  C43   112.08  3.000
 S53  O54   C52  N53   122.85  3.000
 S53  N53   C52  C11   118.77  3.000
 S53  O54   C52  C11   118.38  3.000
 S53  C59   N53  C55   112.95  3.000
 S53  C59   N53  C52   125.42  3.000
 S53  C55   N53  C52   119.81  3.000
 S53  H55A  C55  H55   107.62  3.000
 S53  H55A  C55  C56   110.32  3.000
 S53  H55   C55  C56   109.91  3.000
 S53  H55A  C55  N53   109.70  3.000
 S53  H55   C55  N53   109.40  3.000
 S53  C56   C55  N53   109.85  3.000
 S53  H56A  C56  H56   107.12  3.000
 S53  H56A  C56  N57   108.46  3.000
 S53  H56   C56  N57   109.23  3.000
 S53  H56A  C56  C55   108.86  3.000
 S53  H56   C56  C55   108.94  3.000
 S53  N57   C56  C55   114.00  3.000
 S53  HN57  N57  C58   109.15  3.000
 S53  HN57  N57  C56   109.13  3.000
 S53  C58   N57  C56   110.88  3.000
 S53  H58A  C58  H58   107.33  3.000
 S53  H58A  C58  C59   109.17  3.000
 S53  H58   C58  C59   109.13  3.000
 S53  H58A  C58  N57   108.46  3.000
 S53  H58   C58  N57   109.24  3.000
 S53  C59   C58  N57   113.33  3.000
 S53  H59A  C59  H59   106.89  3.000
 S53  H59A  C59  C58   109.09  3.000
 S53  H59   C59  C58   110.79  3.000
 S53  H59A  C59  N53   108.40  3.000
 S53  H59   C59  N53   111.15  3.000
 S53  C58   C59  N53   110.40  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
 S53  CONST_01  C4   C3   C2   N1      0.00   0.0  0
 S53  CONST_02  N9   C3   C2   N1    180.00   0.0  0
 S53  CONST_03  C4   C5   C6   N1      0.00   0.0  0
 S53  CONST_04  C5   C6   N1   C2      0.00   0.0  0
 S53  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 S53  CONST_06  C11  C4   C3   C2    180.00   0.0  0
 S53  CONST_07  C12  N9   C3   C2      0.00   0.0  0
 S53  CONST_08  C10  N9   C3   C2    180.00   0.0  0
 S53  CONST_09  C6   N1   C2   C3      0.00   0.0  0
 S53  CONST_10  C6   C5   C4   C3      0.00   0.0  0
 S53  CONST_11  C10  C11  C4   C3      0.00   0.0  0
 S53  CONST_14  C11  C10  N9   C3      0.00   0.0  0
 S53  CONST_15  C12  N9   C3   C4    180.00   0.0  0
 S53  CONST_16  C10  N9   C3   C4      0.00   0.0  0
 S53  CONST_17  N9   C10  C11  C4      0.00   0.0  0
 S53  CONST_18  N9   C3   C4   C5    180.00   0.0  0
 S53  CONST_19  C10  C11  C4   C5    180.00   0.0  0
 S53  CONST_20  C11  C4   C5   C6    180.00   0.0  0
 S53  CONST_21  C11  C4   C3   N9      0.00   0.0  0
 S53  CONST_22  C14  C13  C12  N9    180.00   0.0  0
 S53  CONST_23  C16  C17  C12  N9    180.00   0.0  0
 S53  CONST_26  C12  N9   C10  C11   180.00   0.0  0
 S53  CONST_27  C15  C14  C13  C12     0.00   0.0  0
 S53  CONST_28  C15  C16  C17  C12     0.00   0.0  0
 S53  CONST_29  C16  C17  C12  C13     0.00   0.0  0
 S53  CONST_30  C16  C15  C14  C13     0.00   0.0  0
 S53  CONST_31  C17  C12  C13  C14     0.00   0.0  0
 S53  CONST_32  C17  C16  C15  C14     0.00   0.0  0
 S53  CONST_33  C29  C30  C31  C24     0.00   0.0  0
 S53  CONST_34  C29  C28  C27  C24     0.00   0.0  0
 S53  CONST_35  C30  C31  C24  C27     0.00   0.0  0
 S53  CONST_36  C30  C29  C28  C27     0.00   0.0  0
 S53  CONST_37  C31  C24  C27  C28     0.00   0.0  0
 S53  CONST_38  C31  C30  C29  C28     0.00   0.0  0
 S53  CONST_39  C41  C42  C43  C38     0.00   0.0  0
 S53  CONST_40  C41  C40  C39  C38     0.00   0.0  0
 S53  CONST_41  C42  C43  C38  C39     0.00   0.0  0
 S53  CONST_42  C42  C41  C40  C39     0.00   0.0  0
 S53  CONST_43  C43  C38  C39  C40     0.00   0.0  0
 S53  CONST_44  C43  C42  C41  C40     0.00   0.0  0
 S53  CONST_45  C52  C11  C4   C3    180.00   0.0  0
 S53  CONST_46  O37  C10  N9   C3    180.00   0.0  0
 S53  CONST_47  C23  C2   C3   C4    180.00   0.0  0
 S53  CONST_48  O37  C10  C11  C4    180.00   0.0  0
 S53  CONST_49  C52  C11  C4   C5      0.00   0.0  0
 S53  CONST_50  C23  C2   N1   C6    180.00   0.0  0
 S53  CONST_51  C23  C2   C3   N9      0.00   0.0  0
 S53  CONST_52  C52  C11  C10  N9    180.00   0.0  0
 S53  CONST_53  O37  C10  N9   C12     0.00   0.0  0
 S53  CONST_54  C30  C31  C24  C23   180.00   0.0  0
 S53  CONST_55  C28  C27  C24  C23   180.00   0.0  0
 S53  CONST_56  C42  C43  C38  O37   180.00   0.0  0
 S53  CONST_57  C40  C39  C38  O37   180.00   0.0  0
 S53  CONST_58  F51  C40  C39  C38   180.00   0.0  0
 S53  CONST_59  C47  C43  C38  C39   180.00   0.0  0
 S53  CONST_60  C47  C43  C42  C41   180.00   0.0  0
 S53  CONST_61  F51  C40  C41  C42   180.00   0.0  0
 S53  CONST_62  C55  N53  C52  C11   180.00   0.0  0
 S53  CONST_64  H5   C5   C6   N1    180.00   0.0  0
 S53  CONST_65  H6   C6   N1   C2    180.00   0.0  0
 S53  CONST_66  H13  C13  C12  N9      0.00   0.0  0
 S53  CONST_67  H17  C17  C12  N9      0.00   0.0  0
 S53  CONST_68  H14  C14  C13  C12   180.00   0.0  0
 S53  CONST_69  H16  C16  C17  C12   180.00   0.0  0
 S53  CONST_70  H15  C15  C14  C13   180.00   0.0  0
 S53  CONST_71  H30  C30  C31  C24   180.00   0.0  0
 S53  CONST_72  H28  C28  C27  C24   180.00   0.0  0
 S53  CONST_73  H31  C31  C24  C27   180.00   0.0  0
 S53  CONST_74  H29  C29  C28  C27   180.00   0.0  0
 S53  CONST_75  H27  C27  C28  C29   180.00   0.0  0
 S53  CONST_76  H42  C42  C43  C38   180.00   0.0  0
 S53  CONST_77  H41  C41  C40  C39   180.00   0.0  0
 S53  CONST_78  H39  C39  C40  C41   180.00   0.0  0
 S53  CONST_79  C55  N53  C52  O54     0.00   0.0  0
 S53  Var_01    N57  C56  C55  N53    53.27  30.0  1
 S53  Var_02    N57  C58  C59  N53   -53.64  30.0  1
 S53  Var_03    C58  C59  N53  C55    55.11  30.0  1
 S53  Var_04    C58  N57  C56  C55   -52.19  30.0  1
 S53  Var_05    C59  N53  C55  C56   -54.59  30.0  1
 S53  Var_06    C59  C58  N57  C56    52.06  30.0  1
 S53  Var_07    C24  C23  C2   N1     76.21  30.0  2
 S53  Var_08    C31  C24  C23  C2    -81.11  30.0  2
 S53  Var_09    N53  C52  C11  C4   -138.90  30.0  2
 S53  Var_10    C43  C38  O37  C10   153.07  30.0  2
 S53  Var_11    H47  C47  C43  C38    58.89  30.0  2

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
 S53  plan-1  N9   0.020
 S53  plan-1  C12  0.020
 S53  plan-1  C13  0.020
 S53  plan-1  C14  0.020
 S53  plan-1  C15  0.020
 S53  plan-1  C16  0.020
 S53  plan-1  C17  0.020
 S53  plan-1  H13  0.020
 S53  plan-1  H14  0.020
 S53  plan-1  H15  0.020
 S53  plan-1  H16  0.020
 S53  plan-1  H17  0.020
 S53  plan-2  C23  0.020
 S53  plan-2  C24  0.020
 S53  plan-2  C27  0.020
 S53  plan-2  C28  0.020
 S53  plan-2  C29  0.020
 S53  plan-2  C30  0.020
 S53  plan-2  C31  0.020
 S53  plan-2  H27  0.020
 S53  plan-2  H28  0.020
 S53  plan-2  H29  0.020
 S53  plan-2  H30  0.020
 S53  plan-2  H31  0.020
 S53  plan-3  O37  0.020
 S53  plan-3  C38  0.020
 S53  plan-3  C39  0.020
 S53  plan-3  C40  0.020
 S53  plan-3  C41  0.020
 S53  plan-3  C42  0.020
 S53  plan-3  C43  0.020
 S53  plan-3  C47  0.020
 S53  plan-3  F51  0.020
 S53  plan-3  H39  0.020
 S53  plan-3  H41  0.020
 S53  plan-3  H42  0.020
 S53  plan-4  N1   0.020
 S53  plan-4  C2   0.020
 S53  plan-4  C3   0.020
 S53  plan-4  C4   0.020
 S53  plan-4  C5   0.020
 S53  plan-4  C6   0.020
 S53  plan-4  N9   0.020
 S53  plan-4  C10  0.020
 S53  plan-4  C11  0.020
 S53  plan-4  C12  0.020
 S53  plan-4  C23  0.020
 S53  plan-4  O37  0.020
 S53  plan-4  C52  0.020
 S53  plan-4  H5   0.020
 S53  plan-4  H6   0.020
 S53  plan-5  C11  0.020
 S53  plan-5  C52  0.020
 S53  plan-5  N53  0.020
 S53  plan-5  O54  0.020
 S53  plan-5  C55  0.020
 S53  plan-5  C59  0.020

