# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 01:21:25 2021
#   Inital geometry file: a 169 line input string
#   Ligand name: 2-phenyl-N-{6-[4-({6-[(phenylacetyl)amino]pyridazin-3-yl}oxy)piperidin-1-yl]pyridazin-3-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Cc1ccccc1)Nc2ccc(OC3CCN(CC3)c4ccc(NC(=O)Cc5ccccc5)nn4)nn2
#
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
 QAA  QAA  2-phenyl-N-{6-[4-({6-[(phenylacetyl)amino]pyridazin-3-yl}oxy)piperidin-1-yl]pyridazin-3-yl}acetamide  ligand  68  39  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QAA
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
 QAA  C10  C  CR16  0  -0.263   -6.4652  -41.0374  44.2667
 QAA  N12  N  NH1   0  -0.699   -5.0025  -40.3644  46.1407
 QAA  C13  C  C     0   0.553   -4.8658  -39.0047  46.0952
 QAA  C15  C  CR6   0   0.169   -4.7077  -36.9119  44.7292
 QAA  C17  C  CR16  0  -0.245   -4.6298  -34.5726  45.3211
 QAA  C20  C  CR16  0  -0.299   -3.6305  -36.7117  43.8729
 QAA  C24  C  CR6   0   0.506   -8.9019  -44.7197  41.6184
 QAA  C26  C  CR16  0  -0.263   -9.1036  -42.9516  40.0436
 QAA  C01  C  CH2   0  -0.461   -6.0391  -46.1660  41.3474
 QAA  C02  C  CH2   0  -0.364   -7.4842  -46.6766  41.2288
 QAA  C04  C  CH2   0  -0.306   -8.1436  -46.1058  43.4790
 QAA  C05  C  CH2   0  -0.516   -6.6328  -46.2048  43.7661
 QAA  C06  C  CH1   0  -0.001   -5.8146  -45.4932  42.6986
 QAA  C08  C  CR6   0   0.529   -5.9979  -43.2075  43.4516
 QAA  C09  C  CR16  0  -0.303   -6.7451  -42.0212  43.3697
 QAA  C11  C  CR6   0   0.434   -5.4151  -41.2768  45.1713
 QAA  C14  C  CH2   0  -0.735   -5.3340  -38.2689  44.8558
 QAA  C16  C  CR16  0  -0.289   -5.2009  -35.8299  45.4526
 QAA  C18  C  CR16  0  -0.268   -3.5533  -34.3807  44.4635
 QAA  C19  C  CR16  0  -0.243   -3.0545  -35.4544  43.7393
 QAA  C25  C  CR16  0  -0.302   -8.6450  -44.2037  40.3275
 QAA  C27  C  CR6   0   0.393   -9.8308  -42.2784  41.0352
 QAA  C29  C  C     0   0.553   -9.9206  -39.9490  41.7224
 QAA  C30  C  CH2   0  -0.690  -10.2934  -38.5589  41.2367
 QAA  C31  C  CR6   0   0.156   -9.5854  -37.4961  42.0241
 QAA  C32  C  CR16  0  -0.318  -10.2603  -36.7402  42.9749
 QAA  C33  C  CR16  0  -0.242   -9.5911  -35.7793  43.7246
 QAA  C34  C  CR16  0  -0.266   -8.2333  -35.5696  43.5329
 QAA  C35  C  CR16  0  -0.233   -7.5500  -36.3202  42.5827
 QAA  C36  C  CR16  0  -0.280   -8.2231  -37.2730  41.8338
 QAA  N03  N  NT    0  -0.479   -8.3979  -45.9114  42.0543
 QAA  N22  N  N     0  -0.292   -4.7888  -42.4317  45.2168
 QAA  N23  N  N     0  -0.314   -5.0884  -43.4027  44.3746
 QAA  N28  N  NH1   0  -0.722  -10.2321  -40.9483  40.8478
 QAA  N38  N  N     0  -0.247  -10.1354  -42.8527  42.1733
 QAA  N39  N  N     0  -0.342   -9.6763  -44.0471  42.4668
 QAA  O07  O  O2    0  -0.484   -6.2599  -44.1364  42.5401
 QAA  O21  O  O     0  -0.448   -4.3845  -38.4208  47.0460
 QAA  O37  O  O     0  -0.437   -9.3985  -40.1441  42.7994
 QAA  H1   H  HCR6  0   0.300   -7.0589  -40.1362  44.2835
 QAA  H2   H  HNH1  0   0.406   -4.5523  -40.7946  46.9390
 QAA  H3   H  HCR6  0   0.254   -5.0278  -33.7403  45.8875
 QAA  H4   H  HCR6  0   0.250   -3.2401  -37.5438  43.2987
 QAA  H5   H  HCR6  0   0.291   -8.8915  -42.4814  39.0924
 QAA  H6   H  HCH2  0   0.258   -5.3512  -47.0079  41.2579
 QAA  H7   H  HCH2  0   0.252   -5.7869  -45.4704  40.5449
 QAA  H8   H  HCH2  0   0.271   -7.8209  -46.6983  40.1937
 QAA  H9   H  HCH2  0   0.272   -7.5414  -47.7108  41.5744
 QAA  H10  H  HCH2  0   0.264   -8.5812  -45.2753  44.0251
 QAA  H11  H  HCH2  0   0.248   -8.6454  -47.0132  43.8246
 QAA  H12  H  HCH2  0   0.257   -6.3073  -47.2483  43.7743
 QAA  H13  H  HCH2  0   0.267   -6.4196  -45.8118  44.7612
 QAA  H14  H  HCH1  0   0.265   -4.7538  -45.5008  42.9566
 QAA  H15  H  HCR6  0   0.298   -7.5393  -41.9148  42.6472
 QAA  H16  H  HCH2  0   0.296   -5.1360  -38.8579  43.9580
 QAA  H17  H  HCH2  0   0.307   -6.4214  -38.1629  44.9224
 QAA  H18  H  HCR6  0   0.250   -6.0465  -35.9660  46.1158
 QAA  H19  H  HCR6  0   0.254   -3.1099  -33.3990  44.3577
 QAA  H20  H  HCR6  0   0.255   -2.2178  -35.3164  43.0666
 QAA  H21  H  HCR6  0   0.286   -8.0608  -44.7427  39.5961
 QAA  H22  H  HCH2  0   0.305  -11.3781  -38.4518  41.3315
 QAA  H23  H  HCH2  0   0.288  -10.0718  -38.4691  40.1697
 QAA  H24  H  HCR6  0   0.249  -11.3196  -36.9039  43.1352
 QAA  H25  H  HCR6  0   0.253  -10.1335  -35.1990  44.4601
 QAA  H26  H  HCR6  0   0.250   -7.7054  -34.8273  44.1174
 QAA  H27  H  HCR6  0   0.251   -6.4899  -36.1628  42.4293
 QAA  H28  H  HCR6  0   0.245   -7.6817  -37.8528  41.0951
 QAA  H29  H  HNH1  0   0.416  -10.5249  -40.6827  39.9197

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
 QAA  C36  C35  aromatic  1.386  0.020  1.386
 QAA  C36  C31  aromatic  1.393  0.020  1.393
 QAA  C30  C31  single    1.500  0.020  1.500
 QAA  C30  C29  single    1.519  0.020  1.519
 QAA  C35  C34  aromatic  1.390  0.020  1.390
 QAA  C31  C32  aromatic  1.390  0.020  1.390
 QAA  C26  C25  aromatic  1.363  0.020  1.363
 QAA  C26  C27  aromatic  1.402  0.020  1.402
 QAA  N28  C29  single    1.364  0.020  1.364
 QAA  N28  C27  single    1.402  0.020  1.402
 QAA  C34  C33  aromatic  1.387  0.020  1.387
 QAA  C32  C33  aromatic  1.390  0.020  1.390
 QAA  C25  C24  aromatic  1.414  0.020  1.414
 QAA  C29  O37  double    1.213  0.020  1.213
 QAA  C27  N38  aromatic  1.311  0.020  1.311
 QAA  C02  C01  single    1.537  0.020  1.537
 QAA  C02  N03  single    1.450  0.020  1.450
 QAA  C01  C06  single    1.526  0.020  1.526
 QAA  C24  N03  single    1.365  0.020  1.365
 QAA  C24  N39  aromatic  1.331  0.020  1.331
 QAA  N38  N39  aromatic  1.313  0.020  1.313
 QAA  N03  C04  single    1.460  0.020  1.460
 QAA  N23  N22  aromatic  1.320  0.020  1.320
 QAA  N23  C08  aromatic  1.310  0.020  1.310
 QAA  C06  O07  single    1.437  0.020  1.437
 QAA  C06  C05  single    1.522  0.020  1.522
 QAA  O07  C08  single    1.328  0.020  1.328
 QAA  N22  C11  aromatic  1.315  0.020  1.315
 QAA  C08  C09  aromatic  1.404  0.020  1.404
 QAA  C04  C05  single    1.541  0.020  1.541
 QAA  C11  N12  single    1.394  0.020  1.394
 QAA  C11  C10  aromatic  1.407  0.020  1.407
 QAA  N12  C13  single    1.367  0.020  1.367
 QAA  C09  C10  aromatic  1.360  0.020  1.360
 QAA  C20  C19  aromatic  1.389  0.020  1.389
 QAA  C20  C15  aromatic  1.391  0.020  1.391
 QAA  C13  C14  single    1.516  0.020  1.516
 QAA  C13  O21  double    1.215  0.020  1.215
 QAA  C19  C18  aromatic  1.388  0.020  1.388
 QAA  C14  C15  single    1.500  0.020  1.500
 QAA  C15  C16  aromatic  1.392  0.020  1.392
 QAA  C18  C17  aromatic  1.390  0.020  1.390
 QAA  C16  C17  aromatic  1.387  0.020  1.387
 QAA  C10  H1   single    0.930  0.020  1.080
 QAA  N12  H2   single    0.860  0.020  1.020
 QAA  C17  H3   single    0.930  0.020  1.080
 QAA  C20  H4   single    0.930  0.020  1.080
 QAA  C26  H5   single    0.930  0.020  1.080
 QAA  C01  H6   single    0.970  0.020  1.090
 QAA  C01  H7   single    0.970  0.020  1.090
 QAA  C02  H8   single    0.970  0.020  1.090
 QAA  C02  H9   single    0.970  0.020  1.090
 QAA  C04  H10  single    0.970  0.020  1.090
 QAA  C04  H11  single    0.970  0.020  1.090
 QAA  C05  H12  single    0.970  0.020  1.090
 QAA  C05  H13  single    0.970  0.020  1.090
 QAA  C06  H14  single    0.970  0.020  1.090
 QAA  C09  H15  single    0.930  0.020  1.080
 QAA  C14  H16  single    0.970  0.020  1.090
 QAA  C14  H17  single    0.970  0.020  1.090
 QAA  C16  H18  single    0.930  0.020  1.080
 QAA  C18  H19  single    0.930  0.020  1.080
 QAA  C19  H20  single    0.930  0.020  1.080
 QAA  C25  H21  single    0.930  0.020  1.080
 QAA  C30  H22  single    0.970  0.020  1.090
 QAA  C30  H23  single    0.970  0.020  1.090
 QAA  C32  H24  single    0.930  0.020  1.080
 QAA  C33  H25  single    0.930  0.020  1.080
 QAA  C34  H26  single    0.930  0.020  1.080
 QAA  C35  H27  single    0.930  0.020  1.080
 QAA  C36  H28  single    0.930  0.020  1.080
 QAA  N28  H29  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
 QAA  H1   C10  C11  122.87  3.000
 QAA  H1   C10  C09  120.06  3.000
 QAA  C11  C10  C09  117.04  3.000
 QAA  H2   N12  C11  113.69  3.000
 QAA  H2   N12  C13  113.86  3.000
 QAA  C11  N12  C13  131.10  3.000
 QAA  O21  C13  C14  121.94  3.000
 QAA  O21  C13  N12  119.43  3.000
 QAA  C14  C13  N12  118.63  3.000
 QAA  C16  C15  C14  120.77  3.000
 QAA  C16  C15  C20  118.86  3.000
 QAA  C14  C15  C20  120.37  3.000
 QAA  H3   C17  C18  120.10  3.000
 QAA  H3   C17  C16  119.73  3.000
 QAA  C18  C17  C16  120.17  3.000
 QAA  H4   C20  C19  119.63  3.000
 QAA  H4   C20  C15  119.66  3.000
 QAA  C19  C20  C15  120.71  3.000
 QAA  N39  C24  N03  116.89  3.000
 QAA  N39  C24  C25  120.22  3.000
 QAA  N03  C24  C25  122.89  3.000
 QAA  H5   C26  C27  120.98  3.000
 QAA  H5   C26  C25  121.07  3.000
 QAA  C27  C26  C25  117.92  3.000
 QAA  H7   C01  H6   106.60  3.000
 QAA  H7   C01  C06  109.64  3.000
 QAA  H6   C01  C06  108.67  3.000
 QAA  H7   C01  C02  111.85  3.000
 QAA  H6   C01  C02  109.28  3.000
 QAA  C06  C01  C02  110.68  3.000
 QAA  H9   C02  H8   105.42  3.000
 QAA  H9   C02  N03  106.67  3.000
 QAA  H8   C02  N03  110.92  3.000
 QAA  H9   C02  C01  109.84  3.000
 QAA  H8   C02  C01  111.75  3.000
 QAA  N03  C02  C01  111.91  3.000
 QAA  H11  C04  H10  106.92  3.000
 QAA  H11  C04  N03  109.82  3.000
 QAA  H10  C04  N03  108.58  3.000
 QAA  H11  C04  C05  109.75  3.000
 QAA  H10  C04  C05  110.51  3.000
 QAA  N03  C04  C05  111.16  3.000
 QAA  H13  C05  H12  106.19  3.000
 QAA  H13  C05  C06  111.49  3.000
 QAA  H12  C05  C06  106.95  3.000
 QAA  H13  C05  C04  109.78  3.000
 QAA  H12  C05  C04  110.77  3.000
 QAA  C06  C05  C04  111.50  3.000
 QAA  H14  C06  O07  109.50  3.000
 QAA  H14  C06  C05  110.70  3.000
 QAA  O07  C06  C05  110.63  3.000
 QAA  H14  C06  C01  110.43  3.000
 QAA  C05  C06  C01  109.63  3.000
 QAA  O07  C06  C01  105.84  3.000
 QAA  O07  C08  N23  121.09  3.000
 QAA  O07  C08  C09  116.49  3.000
 QAA  N23  C08  C09  122.42  3.000
 QAA  H15  C09  C08  120.93  3.000
 QAA  H15  C09  C10  121.44  3.000
 QAA  C08  C09  C10  117.58  3.000
 QAA  N22  C11  N12  114.21  3.000
 QAA  N12  C11  C10  123.85  3.000
 QAA  N22  C11  C10  121.83  3.000
 QAA  H17  C14  H16  106.41  3.000
 QAA  H17  C14  C15  109.41  3.000
 QAA  H16  C14  C15  110.06  3.000
 QAA  H17  C14  C13  107.70  3.000
 QAA  H16  C14  C13  110.77  3.000
 QAA  C15  C14  C13  112.29  3.000
 QAA  H18  C16  C17  119.55  3.000
 QAA  H18  C16  C15  119.81  3.000
 QAA  C17  C16  C15  120.63  3.000
 QAA  H19  C18  C19  120.23  3.000
 QAA  H19  C18  C17  120.19  3.000
 QAA  C19  C18  C17  119.58  3.000
 QAA  H20  C19  C18  120.23  3.000
 QAA  H20  C19  C20  119.71  3.000
 QAA  C18  C19  C20  120.06  3.000
 QAA  H21  C25  C26  119.95  3.000
 QAA  H21  C25  C24  122.31  3.000
 QAA  C26  C25  C24  117.66  3.000
 QAA  N38  C27  N28  117.73  3.000
 QAA  N38  C27  C26  121.62  3.000
 QAA  N28  C27  C26  120.64  3.000
 QAA  O37  C29  N28  123.36  3.000
 QAA  O37  C29  C30  122.48  3.000
 QAA  N28  C29  C30  114.17  3.000
 QAA  H23  C30  H22  106.11  3.000
 QAA  H23  C30  C31  110.99  3.000
 QAA  H22  C30  C31  110.67  3.000
 QAA  H23  C30  C29  109.72  3.000
 QAA  H22  C30  C29  107.77  3.000
 QAA  C31  C30  C29  111.39  3.000
 QAA  C36  C31  C32  118.76  3.000
 QAA  C32  C31  C30  121.02  3.000
 QAA  C36  C31  C30  120.21  3.000
 QAA  H24  C32  C33  119.67  3.000
 QAA  H24  C32  C31  119.59  3.000
 QAA  C33  C32  C31  120.74  3.000
 QAA  H25  C33  C34  120.22  3.000
 QAA  H25  C33  C32  119.71  3.000
 QAA  C34  C33  C32  120.07  3.000
 QAA  H26  C34  C35  119.98  3.000
 QAA  H26  C34  C33  120.43  3.000
 QAA  C35  C34  C33  119.60  3.000
 QAA  H27  C35  C36  119.92  3.000
 QAA  H27  C35  C34  119.97  3.000
 QAA  C36  C35  C34  120.11  3.000
 QAA  H28  C36  C35  119.56  3.000
 QAA  H28  C36  C31  119.71  3.000
 QAA  C35  C36  C31  120.73  3.000
 QAA  C04  N03  C02  112.06  3.000
 QAA  C04  N03  C24  119.47  3.000
 QAA  C02  N03  C24  120.77  3.000
 QAA  N23  N22  C11  121.08  3.000
 QAA  N22  N23  C08  119.83  3.000
 QAA  H29  N28  C29  117.60  3.000
 QAA  H29  N28  C27  117.12  3.000
 QAA  C29  N28  C27  122.96  3.000
 QAA  N39  N38  C27  120.77  3.000
 QAA  N38  N39  C24  121.38  3.000
 QAA  C08  O07  C06  121.59  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
 QAA  CONST_01  N23  N22  C11  C10     0.00   0.0  0
 QAA  CONST_02  N23  C08  C09  C10     0.00   0.0  0
 QAA  CONST_03  C18  C19  C20  C15     0.00   0.0  0
 QAA  CONST_04  C18  C17  C16  C15     0.00   0.0  0
 QAA  CONST_05  C20  C19  C18  C17     0.00   0.0  0
 QAA  CONST_06  C20  C15  C16  C17     0.00   0.0  0
 QAA  CONST_07  C27  C26  C25  C24     0.00   0.0  0
 QAA  CONST_08  C27  N38  N39  C24     0.00   0.0  0
 QAA  CONST_09  N39  C24  C25  C26     0.00   0.0  0
 QAA  CONST_10  N39  N38  C27  C26     0.00   0.0  0
 QAA  CONST_11  C11  N22  N23  C08     0.00   0.0  0
 QAA  CONST_12  C11  C10  C09  C08     0.00   0.0  0
 QAA  CONST_13  N22  N23  C08  C09     0.00   0.0  0
 QAA  CONST_14  N22  C11  C10  C09     0.00   0.0  0
 QAA  CONST_15  C19  C20  C15  C16     0.00   0.0  0
 QAA  CONST_16  C19  C18  C17  C16     0.00   0.0  0
 QAA  CONST_17  N38  C27  C26  C25     0.00   0.0  0
 QAA  CONST_18  N38  N39  C24  C25     0.00   0.0  0
 QAA  CONST_19  C34  C35  C36  C31     0.00   0.0  0
 QAA  CONST_20  C34  C33  C32  C31     0.00   0.0  0
 QAA  CONST_21  C35  C36  C31  C32     0.00   0.0  0
 QAA  CONST_22  C35  C34  C33  C32     0.00   0.0  0
 QAA  CONST_23  C36  C35  C34  C33     0.00   0.0  0
 QAA  CONST_24  C36  C31  C32  C33     0.00   0.0  0
 QAA  CONST_25  N03  C24  C25  C26   180.00   0.0  0
 QAA  CONST_26  N38  N39  C24  N03   180.00   0.0  0
 QAA  CONST_27  O07  C08  C09  C10   180.00   0.0  0
 QAA  CONST_28  N23  N22  C11  N12   180.00   0.0  0
 QAA  CONST_29  C09  C10  C11  N12   180.00   0.0  0
 QAA  CONST_30  C14  C15  C16  C17   180.00   0.0  0
 QAA  CONST_31  C19  C20  C15  C14   180.00   0.0  0
 QAA  CONST_32  N28  C27  C26  C25   180.00   0.0  0
 QAA  CONST_33  C35  C36  C31  C30   180.00   0.0  0
 QAA  CONST_34  C33  C32  C31  C30   180.00   0.0  0
 QAA  CONST_35  O07  C08  N23  N22   180.00   0.0  0
 QAA  CONST_36  N39  N38  C27  N28   180.00   0.0  0
 QAA  CONST_37  H20  C19  C20  C15   180.00   0.0  0
 QAA  CONST_38  H3   C17  C16  C15   180.00   0.0  0
 QAA  CONST_39  H19  C18  C19  C20   180.00   0.0  0
 QAA  CONST_40  H18  C16  C15  C20   180.00   0.0  0
 QAA  CONST_41  H5   C26  C25  C24   180.00   0.0  0
 QAA  CONST_42  H1   C10  C09  C08   180.00   0.0  0
 QAA  CONST_43  H15  C09  C10  C11   180.00   0.0  0
 QAA  CONST_44  H4   C20  C15  C16   180.00   0.0  0
 QAA  CONST_45  H21  C25  C26  C27   180.00   0.0  0
 QAA  CONST_46  H27  C35  C36  C31   180.00   0.0  0
 QAA  CONST_47  H25  C33  C32  C31   180.00   0.0  0
 QAA  CONST_48  H28  C36  C31  C32   180.00   0.0  0
 QAA  CONST_49  H26  C34  C33  C32   180.00   0.0  0
 QAA  CONST_50  H24  C32  C33  C34   180.00   0.0  0
 QAA  CONST_57  C14  C13  N12  C11     0.00   0.0  0
 QAA  CONST_58  O21  C13  N12  C11   180.00   0.0  0
 QAA  CONST_59  C30  C29  N28  C27   180.00   0.0  0
 QAA  CONST_60  O37  C29  N28  C27     0.00   0.0  0
 QAA  Var_01    C01  C02  N03  C24    82.13  30.0  1
 QAA  Var_02    C05  C04  N03  C24  -111.67  30.0  1
 QAA  Var_03    C25  C24  N03  C02     4.23  30.0  2
 QAA  Var_04    N03  C02  C01  C06    26.64  30.0  1
 QAA  Var_05    N03  C04  C05  C06    25.15  30.0  1
 QAA  Var_06    N23  C08  O07  C06    15.18  30.0  2
 QAA  Var_07    C20  C15  C14  C13   100.28  30.0  2
 QAA  Var_08    C36  C31  C30  C29    73.15  30.0  2
 QAA  Var_09    C15  C14  C13  N12  -159.86  30.0  3
 QAA  Var_10    N28  C29  C30  C31  -163.37  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 QAA  chir_01  C06  C01  O07  C05  negativ

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
 QAA  plan-1  C15  0.020
 QAA  plan-1  C17  0.020
 QAA  plan-1  C20  0.020
 QAA  plan-1  C14  0.020
 QAA  plan-1  C16  0.020
 QAA  plan-1  C18  0.020
 QAA  plan-1  C19  0.020
 QAA  plan-1  H3   0.020
 QAA  plan-1  H4   0.020
 QAA  plan-1  H18  0.020
 QAA  plan-1  H19  0.020
 QAA  plan-1  H20  0.020
 QAA  plan-2  N12  0.020
 QAA  plan-2  C13  0.020
 QAA  plan-2  C11  0.020
 QAA  plan-2  C14  0.020
 QAA  plan-2  O21  0.020
 QAA  plan-2  H2   0.020
 QAA  plan-3  C24  0.020
 QAA  plan-3  C26  0.020
 QAA  plan-3  C25  0.020
 QAA  plan-3  C27  0.020
 QAA  plan-3  N03  0.020
 QAA  plan-3  N28  0.020
 QAA  plan-3  N38  0.020
 QAA  plan-3  N39  0.020
 QAA  plan-3  H5   0.020
 QAA  plan-3  H21  0.020
 QAA  plan-4  C30  0.020
 QAA  plan-4  C31  0.020
 QAA  plan-4  C32  0.020
 QAA  plan-4  C33  0.020
 QAA  plan-4  C34  0.020
 QAA  plan-4  C35  0.020
 QAA  plan-4  C36  0.020
 QAA  plan-4  H24  0.020
 QAA  plan-4  H25  0.020
 QAA  plan-4  H26  0.020
 QAA  plan-4  H27  0.020
 QAA  plan-4  H28  0.020
 QAA  plan-5  C10  0.020
 QAA  plan-5  N12  0.020
 QAA  plan-5  C08  0.020
 QAA  plan-5  C09  0.020
 QAA  plan-5  C11  0.020
 QAA  plan-5  N22  0.020
 QAA  plan-5  N23  0.020
 QAA  plan-5  O07  0.020
 QAA  plan-5  H1   0.020
 QAA  plan-5  H15  0.020
 QAA  plan-6  C27  0.020
 QAA  plan-6  C29  0.020
 QAA  plan-6  C30  0.020
 QAA  plan-6  N28  0.020
 QAA  plan-6  O37  0.020
 QAA  plan-6  H29  0.020

