# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 00:13:48 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: 7-[(2-azanyl-3-methyl-imidazol-1-yl)methyl]-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoranyl-2-methyl-phenyl)-3,4-dihydroisoquinolin-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CN2CCc3c(cc(C[n]4ccn(C)c4N)cc3c5ccc(F)cc5C)C2=O)cc(OC)c1
#
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
 Q41  Q41  7-[(2-azanyl-3-methyl-imidazol-1-yl)methyl]-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoranyl-2-methyl-phenyl)-3,4-dihydroisoquinolin-1-one  ligand  70  38  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q41
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
 Q41  C10  C  CH2   0  -0.407  -15.8056  34.2543   3.9289
 Q41  C13  C  CR5   0   0.873  -13.6015  33.1174   4.0849
 Q41  C15  C  CR15  0  -0.098  -13.8790  31.4845   2.6235
 Q41  C17  C  CR16  0  -0.462  -19.4916  30.5802   8.6649
 Q41  C20  C  CR6   0  -0.004  -17.5712  31.8445   7.9411
 Q41  C21  C  CR16  0  -0.267  -16.7617  30.7692   8.2932
 Q41  C22  C  CR16  0  -0.423  -17.2879  29.6032   8.8352
 Q41  C24  C  CR6   0   0.412  -11.8018  37.1179  12.4498
 Q41  C26  C  CR16  0  -0.482  -13.1412  37.3658  12.1465
 Q41  C28  C  CR16  0  -0.462  -12.8180  36.4067   9.9554
 Q41  C02  C  CR6   0   0.454  -15.6644  36.4543   8.3611
 Q41  C03  C  CR66  0  -0.100  -16.0512  35.3258   7.5808
 Q41  C04  C  CR66  0   0.026  -16.6556  34.1531   8.1518
 Q41  C05  C  C     0  -0.533  -16.9664  34.2199   9.6151
 Q41  C06  C  C     0  -0.272  -15.8952  35.0170  10.3388
 Q41  C07  C  CR6   0   0.009  -16.9537  33.0655   7.3615
 Q41  C08  C  CR16  0  -0.401  -16.6835  33.0763   5.9736
 Q41  C09  C  CR6   0   0.080  -16.1210  34.2346   5.3974
 Q41  C11  C  CR16  0  -0.427  -15.8201  35.3281   6.1716
 Q41  C14  C  CR15  0  -0.095  -15.0139  32.2036   2.6566
 Q41  C16  C  CR6   0   0.526  -18.6536  29.5377   9.0107
 Q41  C18  C  CR6   0   0.091  -18.9573  31.7466   8.1234
 Q41  C19  C  CH3   0  -0.740  -19.8659  32.8769   7.7369
 Q41  C23  C  CR16  0  -0.457  -10.9746  36.5042  11.5154
 Q41  C25  C  CH3   0  -0.436  -12.0092  38.0614  14.6194
 Q41  C27  C  CR6   0   0.143  -13.6410  37.0118  10.8986
 Q41  C29  C  CR6   0   0.425  -11.4869  36.1459  10.2731
 Q41  C30  C  CH3   0  -0.445  -11.0831  35.1504   8.1560
 Q41  F01  F  F     0  -0.322  -19.1942  28.4231   9.5373
 Q41  N01  N  NR6   0  -0.490  -15.7447  36.3311   9.7500
 Q41  N02  N  NR5   0  -0.478  -13.0026  32.0637   3.5245
 Q41  N03  N  NR5   0  -0.473  -14.8284  33.2267   3.5686
 Q41  O01  O  O     0  -0.580  -15.2516  37.5263   7.8649
 Q41  O03  O  O2    0  -0.475  -10.6208  35.5465   9.4300
 Q41  H1   H  HCH2  0   0.292  -15.4164  35.2271   3.6233
 Q41  H2   H  HCH2  0   0.288  -16.6884  34.0482   3.3236
 Q41  H3   H  HCR5  0   0.320  -13.6102  30.6144   2.0513
 Q41  H4   H  HCR6  0   0.266  -20.5599  30.4843   8.8171
 Q41  H5   H  HCR6  0   0.250  -15.6913  30.8468   8.1478
 Q41  H6   H  HCR6  0   0.272  -16.6495  28.7750   9.1135
 Q41  H7   H  HCR6  0   0.268  -13.8051  37.8272  12.8666
 Q41  H8   H  HCR6  0   0.274  -13.2227  36.1381   8.9908
 Q41  H9   H  HCH2  0   0.263  -15.1509  38.2811  10.0770
 Q41  H10  H  HCH2  0   0.244  -15.6462  37.4080  11.5128
 Q41  H11  H  H     0   0.229  -17.9364  34.7068   9.7793
 Q41  H12  H  H     0   0.238  -17.0406  33.2255  10.0576
 Q41  H13  H  H     0   0.233  -16.1692  35.1419  11.3891
 Q41  H14  H  H     0   0.208  -14.9522  34.4531  10.3232
 Q41  H15  H  HCR6  0   0.209  -16.9204  32.2100   5.3678
 Q41  H16  H  HCR6  0   0.229  -15.3894  36.2101   5.7099
 Q41  H17  H  HCH3  0   0.290  -11.4553  30.7151   3.2644
 Q41  H18  H  HCH3  0   0.280  -10.9306  32.3823   3.5193
 Q41  H19  H  HCH3  0   0.277  -11.5437  31.4134   4.8813
 Q41  H20  H  HCR5  0   0.322  -15.9376  32.0877   2.1177
 Q41  H21  H  HCH3  0   0.246  -19.7812  33.1007   6.6725
 Q41  H22  H  HCH3  0   0.246  -20.9073  32.6404   7.9512
 Q41  H23  H  HCH3  0   0.250  -19.6110  33.7934   8.2706
 Q41  H24  H  HCR6  0   0.262   -9.9383  36.2998  11.7569
 Q41  H25  H  HCH3  0   0.259  -11.3537  38.2281  15.4708
 Q41  H26  H  HCH3  0   0.227  -12.3979  39.0254  14.2812
 Q41  H27  H  HCH3  0   0.227  -12.8476  37.4379  14.9407
 Q41  H28  H  HCH3  0   0.264  -10.2449  34.6691   7.6579
 Q41  H29  H  HCH3  0   0.221  -11.9093  34.4366   8.2248
 Q41  H30  H  HCH3  0   0.228  -11.4034  36.0047   7.5534
 Q41  H31  H  HNH2  0   0.430  -13.6695  34.4713   5.5711
 Q41  H32  H  HNH2  0   0.424  -12.1694  33.6858   5.3848
 Q41  N04  N  NH2   0  -0.852  -13.0402  33.9632   4.9605
 Q41  C01  C  CH2   0  -0.367  -15.0916  37.3131  10.5748
 Q41  C12  C  CH3   0  -0.553  -11.6535  31.6260   3.8193
 Q41  O02  O  O2    0  -0.476  -11.2262  37.4286  13.6279

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
 Q41  C12  N02  single    1.449  0.020  1.449
 Q41  N04  C13  single    1.341  0.020  1.341
 Q41  N02  C13  aromatic  1.335  0.020  1.335
 Q41  N02  C15  aromatic  1.384  0.020  1.384
 Q41  C13  N03  aromatic  1.336  0.020  1.336
 Q41  C15  C14  aromatic  1.344  0.020  1.344
 Q41  N03  C14  aromatic  1.383  0.020  1.383
 Q41  N03  C10  single    1.463  0.020  1.463
 Q41  C10  C09  single    1.502  0.020  1.502
 Q41  C09  C08  aromatic  1.411  0.020  1.411
 Q41  C09  C11  aromatic  1.373  0.020  1.373
 Q41  C08  C07  aromatic  1.414  0.020  1.414
 Q41  C11  C03  aromatic  1.428  0.020  1.428
 Q41  C19  C18  single    1.501  0.020  1.501
 Q41  C07  C20  single    1.486  0.020  1.486
 Q41  C07  C04  aromatic  1.377  0.020  1.377
 Q41  C03  C04  aromatic  1.438  0.020  1.438
 Q41  C03  C02  single    1.425  0.020  1.425
 Q41  O01  C02  double    1.251  0.020  1.251
 Q41  C18  C20  aromatic  1.401  0.020  1.401
 Q41  C18  C17  aromatic  1.393  0.020  1.393
 Q41  C20  C21  aromatic  1.391  0.020  1.391
 Q41  C04  C05  single    1.497  0.020  1.497
 Q41  C17  C16  aromatic  1.381  0.020  1.381
 Q41  C02  N01  single    1.397  0.020  1.397
 Q41  C21  C22  aromatic  1.389  0.020  1.389
 Q41  C16  C22  aromatic  1.379  0.020  1.379
 Q41  C16  F01  single    1.346  0.020  1.346
 Q41  C30  O03  single    1.412  0.020  1.412
 Q41  C05  C06  single    1.519  0.020  1.519
 Q41  N01  C06  single    1.448  0.020  1.448
 Q41  N01  C01  single    1.439  0.020  1.439
 Q41  O03  C29  single    1.349  0.020  1.349
 Q41  C28  C29  aromatic  1.393  0.020  1.393
 Q41  C28  C27  aromatic  1.390  0.020  1.390
 Q41  C01  C27  single    1.517  0.020  1.517
 Q41  C29  C23  aromatic  1.391  0.020  1.391
 Q41  C27  C26  aromatic  1.390  0.020  1.390
 Q41  C23  C24  aromatic  1.391  0.020  1.391
 Q41  C26  C24  aromatic  1.395  0.020  1.395
 Q41  C24  O02  single    1.348  0.020  1.348
 Q41  O02  C25  single    1.413  0.020  1.413
 Q41  C10  H1   single    0.970  0.020  1.090
 Q41  C10  H2   single    0.970  0.020  1.090
 Q41  C15  H3   single    0.930  0.020  1.080
 Q41  C17  H4   single    0.930  0.020  1.080
 Q41  C21  H5   single    0.930  0.020  1.080
 Q41  C22  H6   single    0.930  0.020  1.080
 Q41  C26  H7   single    0.930  0.020  1.080
 Q41  C28  H8   single    0.930  0.020  1.080
 Q41  C01  H9   single    0.970  0.020  1.090
 Q41  C01  H10  single    0.970  0.020  1.090
 Q41  C05  H11  single    0.970  0.020  1.090
 Q41  C05  H12  single    0.970  0.020  1.090
 Q41  C06  H13  single    0.970  0.020  1.090
 Q41  C06  H14  single    0.970  0.020  1.090
 Q41  C08  H15  single    0.930  0.020  1.080
 Q41  C11  H16  single    0.930  0.020  1.080
 Q41  C12  H17  single    0.970  0.020  1.090
 Q41  C12  H18  single    0.970  0.020  1.090
 Q41  C12  H19  single    0.970  0.020  1.090
 Q41  C14  H20  single    0.930  0.020  1.080
 Q41  C19  H21  single    0.970  0.020  1.090
 Q41  C19  H22  single    0.970  0.020  1.090
 Q41  C19  H23  single    0.970  0.020  1.090
 Q41  C23  H24  single    0.930  0.020  1.080
 Q41  C25  H25  single    0.970  0.020  1.090
 Q41  C25  H26  single    0.970  0.020  1.090
 Q41  C25  H27  single    0.970  0.020  1.090
 Q41  C30  H28  single    0.970  0.020  1.090
 Q41  C30  H29  single    0.970  0.020  1.090
 Q41  C30  H30  single    0.970  0.020  1.090
 Q41  N04  H31  single    0.890  0.020  1.040
 Q41  N04  H32  single    0.890  0.020  1.040

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
 Q41  H2   C10  H1   107.57  3.000
 Q41  H2   C10  N03  105.74  3.000
 Q41  H1   C10  N03  108.59  3.000
 Q41  H2   C10  C09  111.74  3.000
 Q41  H1   C10  C09  111.12  3.000
 Q41  N03  C10  C09  111.82  3.000
 Q41  N04  C13  N03  125.84  3.000
 Q41  N03  C13  N02  108.33  3.000
 Q41  N04  C13  N02  125.74  3.000
 Q41  H3   C15  N02  121.78  3.000
 Q41  H3   C15  C14  131.08  3.000
 Q41  N02  C15  C14  107.15  3.000
 Q41  H4   C17  C18  120.47  3.000
 Q41  H4   C17  C16  119.75  3.000
 Q41  C18  C17  C16  119.78  3.000
 Q41  C18  C20  C07  121.27  3.000
 Q41  C18  C20  C21  119.24  3.000
 Q41  C07  C20  C21  119.48  3.000
 Q41  H5   C21  C22  119.14  3.000
 Q41  H5   C21  C20  119.05  3.000
 Q41  C22  C21  C20  121.81  3.000
 Q41  H6   C22  C16  121.02  3.000
 Q41  H6   C22  C21  121.28  3.000
 Q41  C16  C22  C21  117.70  3.000
 Q41  O02  C24  C23  115.79  3.000
 Q41  O02  C24  C26  123.99  3.000
 Q41  C23  C24  C26  120.22  3.000
 Q41  H7   C26  C27  119.02  3.000
 Q41  H7   C26  C24  121.32  3.000
 Q41  C27  C26  C24  119.66  3.000
 Q41  H8   C28  C29  121.01  3.000
 Q41  H8   C28  C27  119.49  3.000
 Q41  C29  C28  C27  119.50  3.000
 Q41  O01  C02  N01  119.27  3.000
 Q41  N01  C02  C03  117.32  3.000
 Q41  O01  C02  C03  123.41  3.000
 Q41  C11  C03  C04  117.47  3.000
 Q41  C04  C03  C02  122.85  3.000
 Q41  C11  C03  C02  119.67  3.000
 Q41  C07  C04  C05  123.45  3.000
 Q41  C05  C04  C03  116.04  3.000
 Q41  C07  C04  C03  120.49  3.000
 Q41  H12  C05  H11  106.47  3.000
 Q41  H12  C05  C06  109.46  3.000
 Q41  H11  C05  C06  108.62  3.000
 Q41  H12  C05  C04  111.70  3.000
 Q41  H11  C05  C04  110.45  3.000
 Q41  C06  C05  C04  110.04  3.000
 Q41  H14  C06  H13  106.71  3.000
 Q41  H14  C06  N01  111.76  3.000
 Q41  H13  C06  N01  108.26  3.000
 Q41  H14  C06  C05  109.22  3.000
 Q41  H13  C06  C05  109.95  3.000
 Q41  N01  C06  C05  110.85  3.000
 Q41  C08  C07  C04  121.06  3.000
 Q41  C04  C07  C20  121.00  3.000
 Q41  C08  C07  C20  117.94  3.000
 Q41  H15  C08  C09  121.03  3.000
 Q41  H15  C08  C07  120.06  3.000
 Q41  C09  C08  C07  118.91  3.000
 Q41  C11  C09  C08  120.73  3.000
 Q41  C11  C09  C10  119.65  3.000
 Q41  C08  C09  C10  119.59  3.000
 Q41  H16  C11  C09  119.64  3.000
 Q41  H16  C11  C03  119.05  3.000
 Q41  C09  C11  C03  121.30  3.000
 Q41  H20  C14  N03  121.68  3.000
 Q41  H20  C14  C15  130.93  3.000
 Q41  N03  C14  C15  107.38  3.000
 Q41  F01  C16  C22  119.14  3.000
 Q41  F01  C16  C17  118.63  3.000
 Q41  C22  C16  C17  122.22  3.000
 Q41  C19  C18  C20  120.84  3.000
 Q41  C20  C18  C17  119.25  3.000
 Q41  C19  C18  C17  119.91  3.000
 Q41  H23  C19  H22  108.04  3.000
 Q41  H23  C19  H21  106.66  3.000
 Q41  H22  C19  H21  108.10  3.000
 Q41  H23  C19  C18  111.43  3.000
 Q41  H22  C19  C18  111.39  3.000
 Q41  H21  C19  C18  111.02  3.000
 Q41  H24  C23  C29  120.19  3.000
 Q41  H24  C23  C24  120.16  3.000
 Q41  C29  C23  C24  119.65  3.000
 Q41  H27  C25  H26  108.74  3.000
 Q41  H27  C25  H25  108.65  3.000
 Q41  H26  C25  H25  108.75  3.000
 Q41  H27  C25  O02  112.07  3.000
 Q41  H26  C25  O02  112.02  3.000
 Q41  H25  C25  O02  106.50  3.000
 Q41  C01  C27  C28  120.52  3.000
 Q41  C01  C27  C26  119.01  3.000
 Q41  C28  C27  C26  120.46  3.000
 Q41  O03  C29  C23  115.86  3.000
 Q41  C23  C29  C28  120.50  3.000
 Q41  O03  C29  C28  123.65  3.000
 Q41  H30  C30  H29  108.85  3.000
 Q41  H30  C30  H28  108.62  3.000
 Q41  H29  C30  H28  108.79  3.000
 Q41  H30  C30  O03  111.96  3.000
 Q41  H29  C30  O03  111.94  3.000
 Q41  H28  C30  O03  106.57  3.000
 Q41  C06  N01  C02  119.37  3.000
 Q41  C06  N01  C01  115.69  3.000
 Q41  C02  N01  C01  118.92  3.000
 Q41  C12  N02  C15  126.57  3.000
 Q41  C15  N02  C13  108.63  3.000
 Q41  C12  N02  C13  124.81  3.000
 Q41  C14  N03  C13  108.52  3.000
 Q41  C14  N03  C10  126.32  3.000
 Q41  C13  N03  C10  125.16  3.000
 Q41  C30  O03  C29  118.57  3.000
 Q41  H32  N04  H31  114.89  3.000
 Q41  H32  N04  C13  117.60  3.000
 Q41  H31  N04  C13  116.73  3.000
 Q41  H10  C01  H9   106.68  3.000
 Q41  H10  C01  N01  108.70  3.000
 Q41  H9   C01  N01  108.64  3.000
 Q41  H10  C01  C27  108.61  3.000
 Q41  H9   C01  C27  109.02  3.000
 Q41  N01  C01  C27  114.89  3.000
 Q41  H19  C12  H18  109.72  3.000
 Q41  H19  C12  H17  108.46  3.000
 Q41  H18  C12  H17  108.73  3.000
 Q41  H19  C12  N02  110.58  3.000
 Q41  H18  C12  N02  110.64  3.000
 Q41  H17  C12  N02  108.65  3.000
 Q41  C25  O02  C24  118.69  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
 Q41  CONST_01  C14  C15  N02  C13     0.00   0.0  0
 Q41  CONST_02  C15  C14  N03  C13     0.00   0.0  0
 Q41  CONST_03  N03  C13  N02  C15     0.00   0.0  0
 Q41  CONST_04  C07  C20  C18  C17   180.00   0.0  0
 Q41  CONST_05  C21  C20  C18  C17     0.00   0.0  0
 Q41  CONST_06  C21  C22  C16  C17     0.00   0.0  0
 Q41  CONST_07  C09  C08  C07  C20   180.00   0.0  0
 Q41  CONST_08  C03  C04  C07  C20   180.00   0.0  0
 Q41  CONST_09  C16  C17  C18  C20     0.00   0.0  0
 Q41  CONST_10  C16  C22  C21  C20     0.00   0.0  0
 Q41  CONST_13  C07  C20  C21  C22   180.00   0.0  0
 Q41  CONST_14  C18  C20  C21  C22     0.00   0.0  0
 Q41  CONST_15  C18  C17  C16  C22     0.00   0.0  0
 Q41  CONST_16  C28  C29  C23  C24     0.00   0.0  0
 Q41  CONST_17  C28  C27  C26  C24     0.00   0.0  0
 Q41  CONST_18  C29  C28  C27  C26     0.00   0.0  0
 Q41  CONST_19  C29  C23  C24  C26     0.00   0.0  0
 Q41  CONST_20  C08  C09  C11  C03     0.00   0.0  0
 Q41  CONST_21  C08  C07  C04  C03     0.00   0.0  0
 Q41  CONST_22  C09  C08  C07  C04     0.00   0.0  0
 Q41  CONST_24  C09  C11  C03  C04     0.00   0.0  0
 Q41  CONST_25  C11  C09  C08  C07     0.00   0.0  0
 Q41  CONST_26  C11  C03  C04  C07     0.00   0.0  0
 Q41  CONST_28  N02  C13  N03  C14     0.00   0.0  0
 Q41  CONST_29  C27  C28  C29  C23     0.00   0.0  0
 Q41  CONST_30  C27  C26  C24  C23     0.00   0.0  0
 Q41  CONST_31  N03  C14  C15  N02     0.00   0.0  0
 Q41  CONST_32  C05  C04  C07  C20     0.00   0.0  0
 Q41  CONST_33  C06  N01  C02  C03     0.00   0.0  0
 Q41  CONST_34  N02  C13  N03  C10   180.00   0.0  0
 Q41  CONST_35  C15  C14  N03  C10   180.00   0.0  0
 Q41  CONST_36  C07  C08  C09  C10   180.00   0.0  0
 Q41  CONST_37  C03  C11  C09  C10   180.00   0.0  0
 Q41  CONST_38  N04  C13  N02  C15   180.00   0.0  0
 Q41  CONST_39  C19  C18  C20  C21   180.00   0.0  0
 Q41  CONST_40  F01  C16  C22  C21   180.00   0.0  0
 Q41  CONST_41  O03  C29  C23  C24   180.00   0.0  0
 Q41  CONST_42  C01  C27  C26  C24   180.00   0.0  0
 Q41  CONST_43  C29  C28  C27  C01   180.00   0.0  0
 Q41  CONST_44  C19  C18  C20  C07     0.00   0.0  0
 Q41  CONST_45  N03  C13  N02  C12   180.00   0.0  0
 Q41  CONST_46  C14  C15  N02  C12   180.00   0.0  0
 Q41  CONST_47  N04  C13  N03  C14   180.00   0.0  0
 Q41  CONST_48  C19  C18  C17  C16   180.00   0.0  0
 Q41  CONST_49  F01  C16  C17  C18   180.00   0.0  0
 Q41  CONST_50  O03  C29  C28  C27   180.00   0.0  0
 Q41  CONST_51  O02  C24  C26  C27   180.00   0.0  0
 Q41  CONST_52  O02  C24  C23  C29   180.00   0.0  0
 Q41  CONST_53  C03  C02  N01  C01   180.00   0.0  0
 Q41  CONST_55  H3   C15  N02  C13   180.00   0.0  0
 Q41  CONST_56  H20  C14  N03  C13   180.00   0.0  0
 Q41  CONST_57  H6   C22  C16  C17   180.00   0.0  0
 Q41  CONST_58  H15  C08  C07  C20     0.00   0.0  0
 Q41  CONST_59  H4   C17  C18  C20   180.00   0.0  0
 Q41  CONST_60  H8   C28  C27  C26   180.00   0.0  0
 Q41  CONST_61  H24  C23  C24  C26   180.00   0.0  0
 Q41  CONST_62  H7   C26  C27  C28   180.00   0.0  0
 Q41  CONST_63  H16  C11  C03  C02     0.00   0.0  0
 Q41  CONST_64  H5   C21  C20  C07     0.00   0.0  0
 Q41  CONST_65  O01  C02  N01  C01     0.00   0.0  0
 Q41  CONST_67  H32  N04  C13  N02     0.00   0.0  0
 Q41  Var_01    C05  C06  N01  C02   -46.40  30.0  1
 Q41  Var_02    C06  C05  C04  C03   -35.65  30.0  1
 Q41  Var_03    N01  C02  C03  C04     7.46  30.0  1
 Q41  Var_04    N01  C06  C05  C04    55.25  30.0  1
 Q41  Var_05    C09  C10  N03  C13   -58.18  30.0  2
 Q41  Var_06    N01  C01  C27  C26  -144.68  30.0  2
 Q41  Var_07    C27  C01  N01  C02   -87.93  30.0  3
 Q41  Var_08    N03  C10  C09  C08   -60.84  30.0  3
 Q41  Var_09    H17  C12  N02  C13   176.63  30.0  2
 Q41  Var_10    H21  C19  C18  C17  -119.80  30.0  2
 Q41  Var_11    H25  C25  O02  C24  -179.39  30.0  3
 Q41  Var_12    H28  C30  O03  C29  -178.37  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
 Q41  plan-1  C10  0.020
 Q41  plan-1  C13  0.020
 Q41  plan-1  C15  0.020
 Q41  plan-1  C14  0.020
 Q41  plan-1  N02  0.020
 Q41  plan-1  N03  0.020
 Q41  plan-1  H3   0.020
 Q41  plan-1  H20  0.020
 Q41  plan-1  N04  0.020
 Q41  plan-1  C12  0.020
 Q41  plan-2  C24  0.020
 Q41  plan-2  C26  0.020
 Q41  plan-2  C28  0.020
 Q41  plan-2  C23  0.020
 Q41  plan-2  C27  0.020
 Q41  plan-2  C29  0.020
 Q41  plan-2  O03  0.020
 Q41  plan-2  H7   0.020
 Q41  plan-2  H8   0.020
 Q41  plan-2  H24  0.020
 Q41  plan-2  C01  0.020
 Q41  plan-2  O02  0.020
 Q41  plan-3  C10  0.020
 Q41  plan-3  C20  0.020
 Q41  plan-3  C02  0.020
 Q41  plan-3  C03  0.020
 Q41  plan-3  C04  0.020
 Q41  plan-3  C05  0.020
 Q41  plan-3  C07  0.020
 Q41  plan-3  C08  0.020
 Q41  plan-3  C09  0.020
 Q41  plan-3  C11  0.020
 Q41  plan-3  H15  0.020
 Q41  plan-3  H16  0.020
 Q41  plan-4  C17  0.020
 Q41  plan-4  C20  0.020
 Q41  plan-4  C21  0.020
 Q41  plan-4  C22  0.020
 Q41  plan-4  C07  0.020
 Q41  plan-4  C16  0.020
 Q41  plan-4  C18  0.020
 Q41  plan-4  C19  0.020
 Q41  plan-4  F01  0.020
 Q41  plan-4  H4   0.020
 Q41  plan-4  H5   0.020
 Q41  plan-4  H6   0.020
 Q41  plan-5  C13  0.020
 Q41  plan-5  H31  0.020
 Q41  plan-5  H32  0.020
 Q41  plan-5  N04  0.020
 Q41  plan-6  C02  0.020
 Q41  plan-6  C03  0.020
 Q41  plan-6  C06  0.020
 Q41  plan-6  N01  0.020
 Q41  plan-6  O01  0.020
 Q41  plan-6  C01  0.020

