# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 22:26:54 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: 1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCn1c(CN(Cc2ccc3OCOc3c2)Cc4ccc5OCOc5c4)c(nc1c6ccccc6)c7ccccc7
#
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
 9P2  9P2  1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine  ligand  78  43  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9P2
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
 9P2  C15  C  CR16  0  -0.332   1.4282   4.9095  -1.4402
 9P2  C16  C  CR56  0   0.287   1.7561   4.1700  -2.5465
 9P2  C17  C  CR56  0   0.311   1.4306   2.8243  -2.6441
 9P2  C18  C  CR16  0  -0.371   0.7682   2.1594  -1.6461
 9P2  C20  C  CH2   0   0.069   2.6342   3.3789  -4.4258
 9P2  C01  C  CR5   0   0.422  -2.7187  -1.7757  -0.1218
 9P2  N02  N  N     0  -0.459  -3.5970  -0.9176   0.3418
 9P2  C03  C  CR5   0   0.070  -2.9195  -0.0833   1.1758
 9P2  C04  C  CR5   0   0.294  -1.5881  -0.4321   1.2103
 9P2  N05  N  NR5   0  -0.500  -1.4793  -1.5217   0.3778
 9P2  C06  C  CH2   0  -0.325  -0.2722  -2.3006   0.1563
 9P2  C07  C  CH2   0  -0.473   0.6335  -1.7252  -0.9217
 9P2  C08  C  CH2   0  -0.424   1.7910  -2.6585  -1.2451
 9P2  C09  C  CH3   0  -0.659   2.6818  -2.1064  -2.3472
 9P2  C10  C  CH2   0  -0.391  -0.4361   0.1778   1.9324
 9P2  N11  N  NT    0  -0.401   0.4032   1.0360   1.1041
 9P2  C13  C  CR6   0   0.078   0.4217   2.8947  -0.4988
 9P2  C14  C  CR16  0  -0.327   0.7530   4.2381  -0.4103
 9P2  O19  O  O     0  -0.486   1.8456   2.3499  -3.8448
 9P2  O21  O  O     0  -0.487   2.3835   4.5641  -3.6829
 9P2  C22  C  CH2   0  -0.370   1.6048   1.4258   1.8338
 9P2  C23  C  CR6   0   0.107   2.5886   0.2986   1.9870
 9P2  C24  C  CR16  0  -0.371   3.3349  -0.1106   0.8690
 9P2  C25  C  CR56  0   0.310   4.2251  -1.1367   1.0454
 9P2  O26  O  O     0  -0.486   5.0776  -1.6850   0.1436
 9P2  C27  C  CH2   0   0.062   5.6070  -2.8467   0.7653
 9P2  O28  O  O     0  -0.486   5.3442  -2.7255   2.1567
 9P2  C29  C  CR56  0   0.291   4.3902  -1.7672   2.2706
 9P2  C30  C  CR16  0  -0.335   3.6774  -1.3861   3.3781
 9P2  C31  C  CR16  0  -0.325   2.7688  -0.3319   3.2095
 9P2  C32  C  CR6   0   0.039  -3.6158   1.0217   1.8461
 9P2  C33  C  CR16  0  -0.303  -4.5643   1.7629   1.1381
 9P2  C34  C  CR16  0  -0.242  -5.2488   2.8052   1.7448
 9P2  C35  C  CR16  0  -0.268  -5.0000   3.1262   3.0735
 9P2  C36  C  CR16  0  -0.240  -4.0690   2.3875   3.7913
 9P2  C37  C  CR16  0  -0.331  -3.3881   1.3409   3.1852
 9P2  C38  C  CR6   0   0.023  -3.0964  -2.8870  -1.0036
 9P2  C39  C  CR16  0  -0.287  -4.3515  -3.4718  -0.8083
 9P2  C40  C  CR16  0  -0.240  -4.7874  -4.5058  -1.6204
 9P2  C41  C  CR16  0  -0.261  -3.9782  -4.9790  -2.6460
 9P2  C42  C  CR16  0  -0.240  -2.7351  -4.4002  -2.8554
 9P2  C43  C  CR16  0  -0.298  -2.2986  -3.3602  -2.0463
 9P2  H1   H  HCR6  0   0.271   1.6792   5.9583  -1.3572
 9P2  H2   H  HCR6  0   0.267   0.5139   1.1115  -1.7373
 9P2  H3   H  HCH2  0   0.231   3.6959   3.1166  -4.3596
 9P2  H4   H  HCH2  0   0.245   2.3423   3.5257  -5.4655
 9P2  H5   H  HCH2  0   0.269   0.2691  -2.3658   1.1009
 9P2  H6   H  HCH2  0   0.269  -0.5771  -3.3175  -0.0918
 9P2  H7   H  HCH2  0   0.225   0.0526  -1.5271  -1.8282
 9P2  H8   H  HCH2  0   0.273   1.0112  -0.7592  -0.5816
 9P2  H9   H  HCH2  0   0.221   2.3824  -2.8263  -0.3407
 9P2  H10  H  HCH2  0   0.219   1.4046  -3.6382  -1.5438
 9P2  H11  H  HCH3  0   0.218   2.1221  -1.9812  -3.2757
 9P2  H12  H  HCH3  0   0.216   3.0878  -1.1306  -2.0768
 9P2  H13  H  HCH3  0   0.229   3.5242  -2.7675  -2.5501
 9P2  H14  H  HCH2  0   0.238  -0.8188   0.7279   2.8027
 9P2  H15  H  HCH2  0   0.273   0.1942  -0.6136   2.3450
 9P2  H17  H  HCH2  0   0.264  -1.2899   1.8830   0.2542
 9P2  H18  H  HCH2  0   0.220  -0.5100   2.9321   1.4275
 9P2  H19  H  HCR6  0   0.252   0.4876   4.7891   0.4835
 9P2  H20  H  HCH2  0   0.262   2.0837   2.2343   1.2776
 9P2  H21  H  HCH2  0   0.223   1.3564   1.8363   2.8261
 9P2  H22  H  HCR6  0   0.260   3.2125   0.3781  -0.0901
 9P2  H23  H  HCH2  0   0.230   5.1094  -3.7395   0.3696
 9P2  H24  H  HCH2  0   0.248   6.6816  -2.9005   0.5952
 9P2  H25  H  HCR6  0   0.271   3.8082  -1.8685   4.3373
 9P2  H26  H  HCR6  0   0.256   2.1880  -0.0033   4.0629
 9P2  H27  H  HCR6  0   0.246  -4.7600   1.5217   0.1011
 9P2  H28  H  HCR6  0   0.254  -5.9768   3.3697   1.1764
 9P2  H29  H  HCR6  0   0.255  -5.5325   3.9401   3.5482
 9P2  H30  H  HCR6  0   0.255  -3.8799   2.6164   4.8321
 9P2  H31  H  HCR6  0   0.250  -2.6944   0.7524   3.7715
 9P2  H32  H  HCR6  0   0.253  -4.9857  -3.1104  -0.0099
 9P2  H33  H  HCR6  0   0.260  -5.7610  -4.9458  -1.4483
 9P2  H34  H  HCR6  0   0.260  -4.3165  -5.7897  -3.2780
 9P2  H35  H  HCR6  0   0.261  -2.1001  -4.7511  -3.6583
 9P2  H36  H  HCR6  0   0.262  -1.3398  -2.9110  -2.2631
 9P2  C12  C  CH2   0  -0.350  -0.3132   2.2074   0.6209

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
 9P2  C20  O21  single    1.421  0.020  1.421
 9P2  C20  O19  single    1.421  0.020  1.421
 9P2  O21  C16  single    1.357  0.020  1.357
 9P2  O19  C17  single    1.356  0.020  1.356
 9P2  C16  C17  aromatic  1.388  0.020  1.388
 9P2  C16  C15  aromatic  1.371  0.020  1.371
 9P2  C17  C18  aromatic  1.370  0.020  1.370
 9P2  C15  C14  aromatic  1.403  0.020  1.403
 9P2  C18  C13  aromatic  1.406  0.020  1.406
 9P2  C14  C13  aromatic  1.387  0.020  1.387
 9P2  C13  C12  single    1.505  0.020  1.505
 9P2  C12  N11  single    1.456  0.020  1.456
 9P2  C40  C39  aromatic  1.385  0.020  1.385
 9P2  C40  C41  aromatic  1.389  0.020  1.389
 9P2  C34  C33  aromatic  1.387  0.020  1.387
 9P2  C34  C35  aromatic  1.389  0.020  1.389
 9P2  C33  C32  aromatic  1.397  0.020  1.397
 9P2  C39  C38  aromatic  1.398  0.020  1.398
 9P2  C41  C42  aromatic  1.387  0.020  1.387
 9P2  C38  C01  single    1.468  0.020  1.468
 9P2  C38  C43  aromatic  1.396  0.020  1.396
 9P2  N02  C01  aromatic  1.312  0.020  1.312
 9P2  N02  C03  aromatic  1.360  0.020  1.360
 9P2  N11  C22  single    1.459  0.020  1.459
 9P2  N11  C10  single    1.458  0.020  1.458
 9P2  C31  C30  aromatic  1.402  0.020  1.402
 9P2  C31  C23  aromatic  1.387  0.020  1.387
 9P2  C35  C36  aromatic  1.388  0.020  1.388
 9P2  C01  N05  aromatic  1.360  0.020  1.360
 9P2  C32  C03  single    1.468  0.020  1.468
 9P2  C32  C37  aromatic  1.395  0.020  1.395
 9P2  C03  C04  aromatic  1.377  0.020  1.377
 9P2  C42  C43  aromatic  1.388  0.020  1.388
 9P2  C30  C29  aromatic  1.371  0.020  1.371
 9P2  N05  C04  aromatic  1.376  0.020  1.376
 9P2  N05  C06  single    1.454  0.020  1.454
 9P2  C22  C23  single    1.504  0.020  1.504
 9P2  C04  C10  single    1.490  0.020  1.490
 9P2  C06  C07  single    1.521  0.020  1.521
 9P2  C23  C24  aromatic  1.405  0.020  1.405
 9P2  C36  C37  aromatic  1.388  0.020  1.388
 9P2  C29  O28  single    1.357  0.020  1.357
 9P2  C29  C25  aromatic  1.388  0.020  1.388
 9P2  C24  C25  aromatic  1.370  0.020  1.370
 9P2  O28  C27  single    1.421  0.020  1.421
 9P2  C07  C08  single    1.522  0.020  1.522
 9P2  C25  O26  single    1.357  0.020  1.357
 9P2  C08  C09  single    1.521  0.020  1.521
 9P2  C27  O26  single    1.420  0.020  1.420
 9P2  C15  H1   single    0.930  0.020  1.080
 9P2  C18  H2   single    0.930  0.020  1.080
 9P2  C20  H3   single    0.970  0.020  1.090
 9P2  C20  H4   single    0.970  0.020  1.090
 9P2  C06  H5   single    0.970  0.020  1.090
 9P2  C06  H6   single    0.970  0.020  1.090
 9P2  C07  H7   single    0.970  0.020  1.090
 9P2  C07  H8   single    0.970  0.020  1.090
 9P2  C08  H9   single    0.970  0.020  1.090
 9P2  C08  H10  single    0.970  0.020  1.090
 9P2  C09  H11  single    0.970  0.020  1.090
 9P2  C09  H12  single    0.970  0.020  1.090
 9P2  C09  H13  single    0.970  0.020  1.090
 9P2  C10  H14  single    0.970  0.020  1.090
 9P2  C10  H15  single    0.970  0.020  1.090
 9P2  C12  H17  single    0.970  0.020  1.090
 9P2  C12  H18  single    0.970  0.020  1.090
 9P2  C14  H19  single    0.930  0.020  1.080
 9P2  C22  H20  single    0.970  0.020  1.090
 9P2  C22  H21  single    0.970  0.020  1.090
 9P2  C24  H22  single    0.930  0.020  1.080
 9P2  C27  H23  single    0.970  0.020  1.090
 9P2  C27  H24  single    0.970  0.020  1.090
 9P2  C30  H25  single    0.930  0.020  1.080
 9P2  C31  H26  single    0.930  0.020  1.080
 9P2  C33  H27  single    0.930  0.020  1.080
 9P2  C34  H28  single    0.930  0.020  1.080
 9P2  C35  H29  single    0.930  0.020  1.080
 9P2  C36  H30  single    0.930  0.020  1.080
 9P2  C37  H31  single    0.930  0.020  1.080
 9P2  C39  H32  single    0.930  0.020  1.080
 9P2  C40  H33  single    0.930  0.020  1.080
 9P2  C41  H34  single    0.930  0.020  1.080
 9P2  C42  H35  single    0.930  0.020  1.080
 9P2  C43  H36  single    0.930  0.020  1.080

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
 9P2  H1   C15  C14  121.30  3.000
 9P2  H1   C15  C16  121.98  3.000
 9P2  C14  C15  C16  116.72  3.000
 9P2  O21  C16  C17  109.34  3.000
 9P2  C17  C16  C15  121.59  3.000
 9P2  O21  C16  C15  129.05  3.000
 9P2  O19  C17  C18  128.55  3.000
 9P2  C18  C17  C16  122.19  3.000
 9P2  O19  C17  C16  109.25  3.000
 9P2  H2   C18  C13  121.14  3.000
 9P2  H2   C18  C17  121.48  3.000
 9P2  C13  C18  C17  117.37  3.000
 9P2  H4   C20  H3   110.45  3.000
 9P2  H4   C20  O21  109.82  3.000
 9P2  H3   C20  O21  109.82  3.000
 9P2  H4   C20  O19  109.82  3.000
 9P2  H3   C20  O19  109.86  3.000
 9P2  O21  C20  O19  107.00  3.000
 9P2  C38  C01  N05  126.61  3.000
 9P2  N05  C01  N02  110.98  3.000
 9P2  C38  C01  N02  122.33  3.000
 9P2  C03  N02  C01  106.51  3.000
 9P2  C32  C03  C04  129.64  3.000
 9P2  C04  C03  N02  109.97  3.000
 9P2  C32  C03  N02  120.36  3.000
 9P2  C10  C04  N05  123.81  3.000
 9P2  C10  C04  C03  131.00  3.000
 9P2  N05  C04  C03  105.19  3.000
 9P2  C06  N05  C04  125.61  3.000
 9P2  C06  N05  C01  126.92  3.000
 9P2  C04  N05  C01  107.35  3.000
 9P2  H6   C06  H5   106.27  3.000
 9P2  H6   C06  C07  110.98  3.000
 9P2  H5   C06  C07  109.94  3.000
 9P2  H6   C06  N05  107.59  3.000
 9P2  H5   C06  N05  108.20  3.000
 9P2  C07  C06  N05  113.56  3.000
 9P2  H8   C07  H7   106.35  3.000
 9P2  H8   C07  C08  110.23  3.000
 9P2  H7   C07  C08  109.80  3.000
 9P2  H8   C07  C06  108.66  3.000
 9P2  H7   C07  C06  109.84  3.000
 9P2  C08  C07  C06  111.81  3.000
 9P2  H10  C08  H9   106.21  3.000
 9P2  H10  C08  C09  109.51  3.000
 9P2  H9   C08  C09  109.77  3.000
 9P2  H10  C08  C07  109.78  3.000
 9P2  H9   C08  C07  109.25  3.000
 9P2  C09  C08  C07  112.14  3.000
 9P2  H13  C09  H12  107.52  3.000
 9P2  H13  C09  H11  107.91  3.000
 9P2  H12  C09  H11  107.40  3.000
 9P2  H13  C09  C08  111.56  3.000
 9P2  H12  C09  C08  111.29  3.000
 9P2  H11  C09  C08  110.97  3.000
 9P2  H15  C10  H14  105.33  3.000
 9P2  H15  C10  N11  107.98  3.000
 9P2  H14  C10  N11  110.84  3.000
 9P2  H15  C10  C04  109.42  3.000
 9P2  H14  C10  C04  108.64  3.000
 9P2  N11  C10  C04  114.24  3.000
 9P2  C22  N11  C12  110.88  3.000
 9P2  C22  N11  C10  110.32  3.000
 9P2  C12  N11  C10  112.26  3.000
 9P2  C14  C13  C12  120.77  3.000
 9P2  C12  C13  C18  119.24  3.000
 9P2  C14  C13  C18  119.99  3.000
 9P2  H19  C14  C13  119.15  3.000
 9P2  H19  C14  C15  118.72  3.000
 9P2  C13  C14  C15  122.14  3.000
 9P2  C20  O19  C17  106.17  3.000
 9P2  C20  O21  C16  106.09  3.000
 9P2  H21  C22  H20  106.35  3.000
 9P2  H21  C22  C23  109.57  3.000
 9P2  H20  C22  C23  108.65  3.000
 9P2  H21  C22  N11  111.36  3.000
 9P2  H20  C22  N11  107.72  3.000
 9P2  C23  C22  N11  112.93  3.000
 9P2  C31  C23  C24  119.99  3.000
 9P2  C24  C23  C22  118.99  3.000
 9P2  C31  C23  C22  121.02  3.000
 9P2  H22  C24  C25  121.69  3.000
 9P2  H22  C24  C23  120.87  3.000
 9P2  C25  C24  C23  117.44  3.000
 9P2  C29  C25  O26  109.18  3.000
 9P2  O26  C25  C24  128.72  3.000
 9P2  C29  C25  C24  122.10  3.000
 9P2  C27  O26  C25  105.89  3.000
 9P2  H24  C27  H23  110.56  3.000
 9P2  H24  C27  O28  109.85  3.000
 9P2  H23  C27  O28  109.82  3.000
 9P2  H24  C27  O26  109.87  3.000
 9P2  H23  C27  O26  109.82  3.000
 9P2  O28  C27  O26  106.86  3.000
 9P2  C29  O28  C27  105.81  3.000
 9P2  C30  C29  O28  129.02  3.000
 9P2  O28  C29  C25  109.29  3.000
 9P2  C30  C29  C25  121.67  3.000
 9P2  H25  C30  C31  121.36  3.000
 9P2  H25  C30  C29  121.97  3.000
 9P2  C31  C30  C29  116.67  3.000
 9P2  H26  C31  C30  118.75  3.000
 9P2  H26  C31  C23  119.12  3.000
 9P2  C30  C31  C23  122.13  3.000
 9P2  C37  C32  C33  118.42  3.000
 9P2  C37  C32  C03  122.21  3.000
 9P2  C33  C32  C03  119.35  3.000
 9P2  H27  C33  C34  119.82  3.000
 9P2  H27  C33  C32  119.35  3.000
 9P2  C34  C33  C32  120.82  3.000
 9P2  H28  C34  C35  120.14  3.000
 9P2  H28  C34  C33  119.62  3.000
 9P2  C35  C34  C33  120.24  3.000
 9P2  H29  C35  C36  120.22  3.000
 9P2  H29  C35  C34  120.34  3.000
 9P2  C36  C35  C34  119.45  3.000
 9P2  H30  C36  C37  119.58  3.000
 9P2  H30  C36  C35  120.12  3.000
 9P2  C37  C36  C35  120.29  3.000
 9P2  H31  C37  C36  119.21  3.000
 9P2  H31  C37  C32  120.00  3.000
 9P2  C36  C37  C32  120.77  3.000
 9P2  C43  C38  C39  118.40  3.000
 9P2  C43  C38  C01  123.94  3.000
 9P2  C39  C38  C01  117.62  3.000
 9P2  H32  C39  C40  119.84  3.000
 9P2  H32  C39  C38  119.31  3.000
 9P2  C40  C39  C38  120.85  3.000
 9P2  H33  C40  C41  120.19  3.000
 9P2  H33  C40  C39  119.57  3.000
 9P2  C41  C40  C39  120.24  3.000
 9P2  H34  C41  C42  120.30  3.000
 9P2  H34  C41  C40  120.28  3.000
 9P2  C42  C41  C40  119.42  3.000
 9P2  H35  C42  C43  119.39  3.000
 9P2  H35  C42  C41  120.17  3.000
 9P2  C43  C42  C41  120.43  3.000
 9P2  H36  C43  C42  118.26  3.000
 9P2  H36  C43  C38  121.07  3.000
 9P2  C42  C43  C38  120.64  3.000
 9P2  H18  C12  H17  106.33  3.000
 9P2  H18  C12  C13  109.35  3.000
 9P2  H17  C12  C13  108.81  3.000
 9P2  H18  C12  N11  111.97  3.000
 9P2  H17  C12  N11  108.21  3.000
 9P2  C13  C12  N11  111.97  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
 9P2  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 9P2  CONST_02  C18  C13  C14  C15     0.00   0.0  0
 9P2  CONST_03  C13  C18  C17  C16     0.00   0.0  0
 9P2  CONST_04  C13  C14  C15  C16     0.00   0.0  0
 9P2  CONST_05  C14  C15  C16  C17     0.00   0.0  0
 9P2  CONST_06  C14  C13  C18  C17     0.00   0.0  0
 9P2  CONST_07  C40  C39  C38  C01   180.00   0.0  0
 9P2  CONST_08  C42  C43  C38  C01   180.00   0.0  0
 9P2  CONST_09  C32  C03  N02  C01   180.00   0.0  0
 9P2  CONST_10  C04  C03  N02  C01     0.00   0.0  0
 9P2  CONST_11  C03  C04  N05  C01     0.00   0.0  0
 9P2  CONST_14  C04  N05  C01  N02     0.00   0.0  0
 9P2  CONST_17  N05  C04  C03  N02     0.00   0.0  0
 9P2  CONST_18  C38  C01  N02  C03   180.00   0.0  0
 9P2  CONST_19  N05  C01  N02  C03     0.00   0.0  0
 9P2  CONST_20  C34  C33  C32  C03   180.00   0.0  0
 9P2  CONST_21  C36  C37  C32  C03   180.00   0.0  0
 9P2  CONST_24  C38  C01  N05  C04   180.00   0.0  0
 9P2  CONST_27  C32  C03  C04  N05   180.00   0.0  0
 9P2  CONST_28  C29  C30  C31  C23     0.00   0.0  0
 9P2  CONST_29  C29  C25  C24  C23     0.00   0.0  0
 9P2  CONST_30  C30  C31  C23  C24     0.00   0.0  0
 9P2  CONST_31  C30  C29  C25  C24     0.00   0.0  0
 9P2  CONST_32  C31  C30  C29  C25     0.00   0.0  0
 9P2  CONST_33  C31  C23  C24  C25     0.00   0.0  0
 9P2  CONST_34  C35  C34  C33  C32     0.00   0.0  0
 9P2  CONST_35  C35  C36  C37  C32     0.00   0.0  0
 9P2  CONST_36  C36  C35  C34  C33     0.00   0.0  0
 9P2  CONST_37  C36  C37  C32  C33     0.00   0.0  0
 9P2  CONST_38  C37  C32  C33  C34     0.00   0.0  0
 9P2  CONST_39  C37  C36  C35  C34     0.00   0.0  0
 9P2  CONST_40  C41  C40  C39  C38     0.00   0.0  0
 9P2  CONST_41  C41  C42  C43  C38     0.00   0.0  0
 9P2  CONST_42  C42  C41  C40  C39     0.00   0.0  0
 9P2  CONST_43  C42  C43  C38  C39     0.00   0.0  0
 9P2  CONST_44  C43  C38  C39  C40     0.00   0.0  0
 9P2  CONST_45  C43  C42  C41  C40     0.00   0.0  0
 9P2  CONST_46  C12  C13  C14  C15   180.00   0.0  0
 9P2  CONST_47  C12  C13  C18  C17   180.00   0.0  0
 9P2  CONST_48  C10  C04  N05  C01   180.00   0.0  0
 9P2  CONST_49  C06  N05  C01  N02   180.00   0.0  0
 9P2  CONST_50  C10  C04  C03  N02   180.00   0.0  0
 9P2  CONST_51  C06  N05  C04  C03   180.00   0.0  0
 9P2  CONST_52  C38  C01  N05  C06     0.00   0.0  0
 9P2  CONST_53  C32  C03  C04  C10     0.00   0.0  0
 9P2  CONST_54  C30  C31  C23  C22   180.00   0.0  0
 9P2  CONST_55  C25  C24  C23  C22   180.00   0.0  0
 9P2  CONST_56  H2   C18  C17  C16   180.00   0.0  0
 9P2  CONST_57  H19  C14  C15  C16   180.00   0.0  0
 9P2  CONST_58  H1   C15  C16  C17   180.00   0.0  0
 9P2  CONST_59  H32  C39  C38  C01     0.00   0.0  0
 9P2  CONST_60  H36  C43  C38  C01     0.00   0.0  0
 9P2  CONST_61  H27  C33  C32  C03     0.00   0.0  0
 9P2  CONST_62  H31  C37  C32  C03     0.00   0.0  0
 9P2  CONST_63  H25  C30  C31  C23   180.00   0.0  0
 9P2  CONST_64  H26  C31  C23  C24   180.00   0.0  0
 9P2  CONST_65  H22  C24  C25  O26     0.00   0.0  0
 9P2  CONST_66  H28  C34  C33  C32   180.00   0.0  0
 9P2  CONST_67  H30  C36  C37  C32   180.00   0.0  0
 9P2  CONST_68  H29  C35  C34  C33   180.00   0.0  0
 9P2  CONST_69  H33  C40  C39  C38   180.00   0.0  0
 9P2  CONST_70  H35  C42  C43  C38   180.00   0.0  0
 9P2  CONST_71  H34  C41  C40  C39   180.00   0.0  0
 9P2  Var_01    O19  C20  O21  C16    14.20  30.0  1
 9P2  Var_02    O21  C20  O19  C17   -14.28  30.0  1
 9P2  Var_03    O28  C27  O26  C25   -16.87  30.0  1
 9P2  Var_04    C30  C29  O28  C27   171.41  30.0  1
 9P2  Var_05    C29  C25  O26  C27    10.72  30.0  1
 9P2  Var_06    N11  C12  C13  C18    55.88  30.0  2
 9P2  Var_07    C07  C06  N05  C01    98.85  30.0  2
 9P2  Var_08    N11  C10  C04  C03  -100.37  30.0  2
 9P2  Var_09    C31  C23  C22  N11  -106.60  30.0  2
 9P2  Var_10    C12  N11  C10  C04    64.18  30.0  2
 9P2  Var_11    C08  C07  C06  N05  -172.76  30.0  3
 9P2  Var_12    C13  C12  N11  C10  -165.34  30.0  2
 9P2  Var_13    C23  C22  N11  C10    72.64  30.0  3
 9P2  Var_14    C09  C08  C07  C06   178.56  30.0  3
 9P2  Var_15    H11  C09  C08  C07   -61.36  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
 9P2  plan-1  C01  0.020
 9P2  plan-1  N02  0.020
 9P2  plan-1  C03  0.020
 9P2  plan-1  C04  0.020
 9P2  plan-1  N05  0.020
 9P2  plan-1  C06  0.020
 9P2  plan-1  C10  0.020
 9P2  plan-1  C32  0.020
 9P2  plan-1  C38  0.020
 9P2  plan-2  C03  0.020
 9P2  plan-2  C32  0.020
 9P2  plan-2  C33  0.020
 9P2  plan-2  C34  0.020
 9P2  plan-2  C35  0.020
 9P2  plan-2  C36  0.020
 9P2  plan-2  C37  0.020
 9P2  plan-2  H27  0.020
 9P2  plan-2  H28  0.020
 9P2  plan-2  H29  0.020
 9P2  plan-2  H30  0.020
 9P2  plan-2  H31  0.020
 9P2  plan-3  C15  0.020
 9P2  plan-3  C16  0.020
 9P2  plan-3  C17  0.020
 9P2  plan-3  C18  0.020
 9P2  plan-3  C13  0.020
 9P2  plan-3  C14  0.020
 9P2  plan-3  O19  0.020
 9P2  plan-3  O21  0.020
 9P2  plan-3  H1   0.020
 9P2  plan-3  H2   0.020
 9P2  plan-3  H19  0.020
 9P2  plan-3  C12  0.020
 9P2  plan-4  C22  0.020
 9P2  plan-4  C23  0.020
 9P2  plan-4  C24  0.020
 9P2  plan-4  C25  0.020
 9P2  plan-4  O26  0.020
 9P2  plan-4  O28  0.020
 9P2  plan-4  C29  0.020
 9P2  plan-4  C30  0.020
 9P2  plan-4  C31  0.020
 9P2  plan-4  H22  0.020
 9P2  plan-4  H25  0.020
 9P2  plan-4  H26  0.020
 9P2  plan-5  C01  0.020
 9P2  plan-5  C38  0.020
 9P2  plan-5  C39  0.020
 9P2  plan-5  C40  0.020
 9P2  plan-5  C41  0.020
 9P2  plan-5  C42  0.020
 9P2  plan-5  C43  0.020
 9P2  plan-5  H32  0.020
 9P2  plan-5  H33  0.020
 9P2  plan-5  H34  0.020
 9P2  plan-5  H35  0.020
 9P2  plan-5  H36  0.020

