# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:19:46 2022
#   Inital geometry file: a 185 line input string
#   Ligand name: 6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(CCN2CCN(CC2)c3ccccc3c4cc(C(=O)NCCCN5CCCC5)c6c[nH]nc6n4)cc1Cl
#
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
 6TM  6TM  6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide  ligand  79  42  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6TM
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
 6TM  C1   C   CR16  0  -0.253   -3.0377   4.4412   1.8476
 6TM  C2   C   CR16  0  -0.261   -2.0293   5.2118   1.2875
 6TM  C3   C   CR16  0  -0.283   -0.8759   4.6032   0.8161
 6TM  C7   C   CR6   0   0.234   -1.6629   0.9607   1.4731
 6TM  C8   C   CR16  0  -0.414   -2.7659   0.2369   0.9186
 6TM  C9   C   CR6   0   0.055   -2.7746  -1.1313   0.8990
 6TM  C10  C   CR56  0  -0.129   -1.6364  -1.7716   1.4284
 6TM  C11  C   CR15  0  -0.045   -1.1867  -3.0728   1.6191
 6TM  C14  C   CR56  0   0.374   -0.6000  -0.9607   1.9694
 6TM  C16  C   C     0   0.514   -3.8804  -1.9390   0.3000
 6TM  O17  O   O     0  -0.483   -3.6448  -3.0100  -0.2419
 6TM  N18  N   NH1   0  -0.647   -5.1053  -1.4104   0.3981
 6TM  C19  C   CH2   0  -0.240   -6.2836  -2.0496  -0.1512
 6TM  C20  C   CH2   0  -0.498   -7.4634  -1.0915  -0.1236
 6TM  C21  C   CH2   0  -0.253   -8.7043  -1.7281  -0.7327
 6TM  C24  C   CH2   0  -0.463  -12.1512  -0.4749  -0.9463
 6TM  C31  C   CH2   0  -0.303    2.6172   1.5645   0.8168
 6TM  C32  C   CH2   0  -0.286    1.5528   2.5030   1.3448
 6TM  C33  C   CH2   0  -0.253    4.1590   1.1531  -0.9882
 6TM  C34  C   CH2   0  -0.534    5.4949   1.3728  -0.2737
 6TM  C35  C   CR6   0   0.134    6.5401   0.4279  -0.7912
 6TM  C6   C   CR16  0  -0.306   -2.8851   3.0655   1.9123
 6TM  C36  C   CR16  0  -0.306    7.2867   0.7306  -1.9270
 6TM  C37  C   CR16  0  -0.200    8.2179  -0.1630  -2.4287
 6TM  C40  C   CR16  0  -0.274    6.7498  -0.7970  -0.1681
 6TM  C5   C   CR6   0   0.008   -1.7306   2.4402   1.4418
 6TM  C4   C   CR6   0   0.273   -0.7013   3.2206   0.8880
 6TM  C38  C   CR6   0  -0.022    8.4193  -1.3823  -1.7990
 6TM  C39  C   CR6   0   0.024    7.6817  -1.6962  -0.6639
 6TM  C25  C   CH2   0  -0.466  -11.3403   0.8063  -1.2337
 6TM  C23  C   CH2   0  -0.274  -11.1062  -1.5864  -0.9849
 6TM  C26  C   CH2   0  -0.281   -9.8821   0.3353  -1.2828
 6TM  C28  C   CH2   0  -0.305    0.9500   3.0808  -0.8908
 6TM  C29  C   CH2   0  -0.281    2.0052   2.1237  -1.4150
 6TM  N12  N   NR15  0  -0.392   -0.0018  -2.9447   2.2184
 6TM  N15  N   N     0  -0.423   -0.6156   0.3831   1.9965
 6TM  N13  N   N     0  -0.307    0.3964  -1.7026   2.4510
 6TM  N27  N   NT    0  -0.505    0.4623   2.5978   0.3873
 6TM  N22  N   NT    0  -0.428   -9.8889  -0.9226  -0.5539
 6TM  N30  N   NT    0  -0.428    3.1076   2.0085  -0.4766
 6TM  CL1  CL  CL    0  -0.102    9.5830  -2.4868  -2.4289
 6TM  CL2  CL  CL    0  -0.102    7.9171  -3.2000   0.1461
 6TM  H1   H   HCR6  0   0.258   -3.9392   4.9044   2.2257
 6TM  H2   H   HCR6  0   0.259   -2.1361   6.2869   1.2209
 6TM  H3   H   HCR6  0   0.256   -0.0963   5.2164   0.3811
 6TM  H4   H   HCR6  0   0.277   -3.5754   0.8026   0.4767
 6TM  H5   H   HCR5  0   0.297   -1.6041  -4.0351   1.3792
 6TM  H6   H   HNH1  0   0.409   -5.2426  -0.6075   0.9913
 6TM  H7   H   HCH2  0   0.241   -6.0723  -2.3586  -1.1768
 6TM  H8   H   HCH2  0   0.237   -6.5253  -2.9563   0.4125
 6TM  H9   H   HCH2  0   0.235   -7.6829  -0.8031   0.9088
 6TM  H10  H   HCH2  0   0.243   -7.1955  -0.1796  -0.6638
 6TM  H11  H   HCH2  0   0.188   -8.5186  -1.9396  -1.8013
 6TM  H12  H   HCH2  0   0.228   -8.8793  -2.6957  -0.2518
 6TM  H13  H   HCH2  0   0.233  -12.6170  -0.4223   0.0385
 6TM  H14  H   HCH2  0   0.233  -12.9464  -0.6430  -1.6719
 6TM  H15  H   HCH2  0   0.235    3.4384   1.5367   1.5352
 6TM  H16  H   HCH2  0   0.201    2.1962   0.5463   0.7631
 6TM  H17  H   HCH2  0   0.248    1.1741   2.1110   2.2857
 6TM  H18  H   HCH2  0   0.201    1.9973   3.4922   1.5437
 6TM  H19  H   HCH2  0   0.240    4.2994   1.3791  -2.0488
 6TM  H20  H   HCH2  0   0.201    3.8822   0.0862  -0.9328
 6TM  H21  H   HCH2  0   0.251    5.8116   2.4065  -0.4277
 6TM  H22  H   HCH2  0   0.255    5.3820   1.2307   0.8028
 6TM  H23  H   HCR6  0   0.257   -3.6781   2.4643   2.3412
 6TM  H24  H   HCR6  0   0.265    7.1463   1.6801  -2.4284
 6TM  H25  H   HCR6  0   0.286    8.7924   0.0856  -3.3106
 6TM  H26  H   HCR6  0   0.278    6.1883  -1.0557   0.7208
 6TM  H27  H   HCH2  0   0.233  -11.6297   1.2774  -2.1727
 6TM  H28  H   HCH2  0   0.235  -11.4879   1.5455  -0.4462
 6TM  H29  H   HCH2  0   0.231  -11.3458  -2.4290  -0.3324
 6TM  H30  H   HCH2  0   0.188  -11.0118  -1.9820  -2.0113
 6TM  H31  H   HCH2  0   0.190   -9.5636   0.1858  -2.3291
 6TM  H32  H   HCH2  0   0.233   -9.1939   1.0548  -0.8358
 6TM  H33  H   HCH2  0   0.199    1.3905   4.0885  -0.8294
 6TM  H34  H   HCH2  0   0.244    0.1229   3.1251  -1.6014
 6TM  H35  H   HCH2  0   0.193    1.5346   1.1474  -1.6193
 6TM  H36  H   HCH2  0   0.237    2.3864   2.5051  -2.3653
 6TM  H37  H   HNR5  0   0.438    0.5983  -3.7089   2.4935

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
 6TM  C29  C28  single    1.518  0.020  1.518
 6TM  C29  N30  single    1.452  0.020  1.452
 6TM  N13  N12  aromatic  1.325  0.020  1.325
 6TM  N13  C14  aromatic  1.332  0.020  1.332
 6TM  N12  C11  aromatic  1.334  0.020  1.334
 6TM  C28  N27  single    1.451  0.020  1.451
 6TM  C34  C33  single    1.531  0.020  1.531
 6TM  C34  C35  single    1.501  0.020  1.501
 6TM  C33  N30  single    1.449  0.020  1.449
 6TM  C14  N15  aromatic  1.344  0.020  1.344
 6TM  C14  C10  aromatic  1.423  0.020  1.423
 6TM  N15  C7   aromatic  1.305  0.020  1.305
 6TM  C40  C35  aromatic  1.390  0.020  1.390
 6TM  C40  C39  aromatic  1.387  0.020  1.387
 6TM  N30  C31  single    1.453  0.020  1.453
 6TM  N27  C4   single    1.412  0.020  1.412
 6TM  N27  C32  single    1.454  0.020  1.454
 6TM  C11  C10  aromatic  1.390  0.020  1.390
 6TM  CL2  C39  single    1.724  0.020  1.724
 6TM  C35  C36  aromatic  1.393  0.020  1.393
 6TM  C4   C3   aromatic  1.395  0.020  1.395
 6TM  C4   C5   aromatic  1.405  0.020  1.405
 6TM  C3   C2   aromatic  1.387  0.020  1.387
 6TM  C10  C9   aromatic  1.409  0.020  1.409
 6TM  C5   C7   single    1.481  0.020  1.481
 6TM  C5   C6   aromatic  1.395  0.020  1.395
 6TM  C7   C8   aromatic  1.431  0.020  1.431
 6TM  C2   C1   aromatic  1.387  0.020  1.387
 6TM  C39  C38  aromatic  1.390  0.020  1.390
 6TM  C31  C32  single    1.514  0.020  1.514
 6TM  C6   C1   aromatic  1.386  0.020  1.386
 6TM  C9   C8   aromatic  1.368  0.020  1.368
 6TM  C9   C16  single    1.495  0.020  1.495
 6TM  C36  C37  aromatic  1.385  0.020  1.385
 6TM  C38  C37  aromatic  1.387  0.020  1.387
 6TM  C38  CL1  single    1.724  0.020  1.724
 6TM  C16  O17  double    1.223  0.020  1.223
 6TM  C16  N18  single    1.338  0.020  1.338
 6TM  N18  C19  single    1.449  0.020  1.449
 6TM  C19  C20  single    1.520  0.020  1.520
 6TM  C20  C21  single    1.522  0.020  1.522
 6TM  C21  N22  single    1.444  0.020  1.444
 6TM  N22  C23  single    1.452  0.020  1.452
 6TM  N22  C26  single    1.454  0.020  1.454
 6TM  C23  C24  single    1.526  0.020  1.526
 6TM  C26  C25  single    1.533  0.020  1.533
 6TM  C24  C25  single    1.543  0.020  1.543
 6TM  C1   H1   single    0.930  0.020  1.080
 6TM  C2   H2   single    0.930  0.020  1.080
 6TM  C3   H3   single    0.930  0.020  1.080
 6TM  C8   H4   single    0.930  0.020  1.080
 6TM  C11  H5   single    0.930  0.020  1.080
 6TM  N18  H6   single    0.860  0.020  1.020
 6TM  C19  H7   single    0.970  0.020  1.090
 6TM  C19  H8   single    0.970  0.020  1.090
 6TM  C20  H9   single    0.970  0.020  1.090
 6TM  C20  H10  single    0.970  0.020  1.090
 6TM  C21  H11  single    0.970  0.020  1.090
 6TM  C21  H12  single    0.970  0.020  1.090
 6TM  C24  H13  single    0.970  0.020  1.090
 6TM  C24  H14  single    0.970  0.020  1.090
 6TM  C31  H15  single    0.970  0.020  1.090
 6TM  C31  H16  single    0.970  0.020  1.090
 6TM  C32  H17  single    0.970  0.020  1.090
 6TM  C32  H18  single    0.970  0.020  1.090
 6TM  C33  H19  single    0.970  0.020  1.090
 6TM  C33  H20  single    0.970  0.020  1.090
 6TM  C34  H21  single    0.970  0.020  1.090
 6TM  C34  H22  single    0.970  0.020  1.090
 6TM  C6   H23  single    0.930  0.020  1.080
 6TM  C36  H24  single    0.930  0.020  1.080
 6TM  C37  H25  single    0.930  0.020  1.080
 6TM  C40  H26  single    0.930  0.020  1.080
 6TM  C25  H27  single    0.970  0.020  1.090
 6TM  C25  H28  single    0.970  0.020  1.090
 6TM  C23  H29  single    0.970  0.020  1.090
 6TM  C23  H30  single    0.970  0.020  1.090
 6TM  C26  H31  single    0.970  0.020  1.090
 6TM  C26  H32  single    0.970  0.020  1.090
 6TM  C28  H33  single    0.970  0.020  1.090
 6TM  C28  H34  single    0.970  0.020  1.090
 6TM  C29  H35  single    0.970  0.020  1.090
 6TM  C29  H36  single    0.970  0.020  1.090
 6TM  N12  H37  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
 6TM  H1   C1   C6   120.03  3.000
 6TM  H1   C1   C2   120.61  3.000
 6TM  C6   C1   C2   119.36  3.000
 6TM  H2   C2   C3   119.81  3.000
 6TM  H2   C2   C1   120.32  3.000
 6TM  C3   C2   C1   119.87  3.000
 6TM  H3   C3   C4   119.45  3.000
 6TM  H3   C3   C2   119.12  3.000
 6TM  C4   C3   C2   121.43  3.000
 6TM  N15  C7   C5   119.15  3.000
 6TM  C5   C7   C8   117.50  3.000
 6TM  N15  C7   C8   123.36  3.000
 6TM  H4   C8   C9   120.81  3.000
 6TM  H4   C8   C7   118.06  3.000
 6TM  C9   C8   C7   121.07  3.000
 6TM  C16  C9   C10  120.17  3.000
 6TM  C16  C9   C8   123.42  3.000
 6TM  C10  C9   C8   116.35  3.000
 6TM  C14  C10  C11  104.22  3.000
 6TM  C11  C10  C9   137.58  3.000
 6TM  C14  C10  C9   118.18  3.000
 6TM  H5   C11  N12  122.05  3.000
 6TM  H5   C11  C10  132.93  3.000
 6TM  N12  C11  C10  105.02  3.000
 6TM  N13  C14  N15  123.92  3.000
 6TM  N15  C14  C10  124.67  3.000
 6TM  N13  C14  C10  111.40  3.000
 6TM  N18  C16  O17  123.70  3.000
 6TM  N18  C16  C9   115.75  3.000
 6TM  O17  C16  C9   120.55  3.000
 6TM  H6   N18  C19  117.64  3.000
 6TM  H6   N18  C16  118.87  3.000
 6TM  C19  N18  C16  122.86  3.000
 6TM  H8   C19  H7   106.98  3.000
 6TM  H8   C19  C20  109.96  3.000
 6TM  H7   C19  C20  110.22  3.000
 6TM  H8   C19  N18  110.47  3.000
 6TM  H7   C19  N18  108.89  3.000
 6TM  C20  C19  N18  110.26  3.000
 6TM  H10  C20  H9   107.19  3.000
 6TM  H10  C20  C21  110.55  3.000
 6TM  H9   C20  C21  108.92  3.000
 6TM  H10  C20  C19  109.06  3.000
 6TM  H9   C20  C19  109.82  3.000
 6TM  C21  C20  C19  111.22  3.000
 6TM  H12  C21  H11  106.41  3.000
 6TM  H12  C21  N22  107.91  3.000
 6TM  H11  C21  N22  111.37  3.000
 6TM  H12  C21  C20  108.92  3.000
 6TM  H11  C21  C20  109.27  3.000
 6TM  N22  C21  C20  112.72  3.000
 6TM  H14  C24  H13  107.28  3.000
 6TM  H14  C24  C23  111.75  3.000
 6TM  H13  C24  C23  110.51  3.000
 6TM  H14  C24  C25  112.81  3.000
 6TM  H13  C24  C25  110.64  3.000
 6TM  C23  C24  C25  103.89  3.000
 6TM  H16  C31  H15  107.20  3.000
 6TM  H16  C31  N30  111.57  3.000
 6TM  H15  C31  N30  109.86  3.000
 6TM  H16  C31  C32  108.71  3.000
 6TM  H15  C31  C32  108.37  3.000
 6TM  N30  C31  C32  111.00  3.000
 6TM  H18  C32  H17  107.92  3.000
 6TM  H18  C32  N27  111.26  3.000
 6TM  H17  C32  N27  109.39  3.000
 6TM  H18  C32  C31  109.61  3.000
 6TM  H17  C32  C31  108.85  3.000
 6TM  N27  C32  C31  109.75  3.000
 6TM  H20  C33  H19  106.30  3.000
 6TM  H20  C33  N30  111.78  3.000
 6TM  H19  C33  N30  108.28  3.000
 6TM  H20  C33  C34  109.52  3.000
 6TM  H19  C33  C34  108.12  3.000
 6TM  N30  C33  C34  112.57  3.000
 6TM  H22  C34  H21  107.00  3.000
 6TM  H22  C34  C35  109.27  3.000
 6TM  H21  C34  C35  110.20  3.000
 6TM  H22  C34  C33  110.57  3.000
 6TM  H21  C34  C33  108.85  3.000
 6TM  C35  C34  C33  110.88  3.000
 6TM  C40  C35  C36  118.44  3.000
 6TM  C36  C35  C34  121.18  3.000
 6TM  C40  C35  C34  120.34  3.000
 6TM  H23  C6   C5   119.38  3.000
 6TM  H23  C6   C1   119.26  3.000
 6TM  C5   C6   C1   121.36  3.000
 6TM  H24  C36  C37  119.03  3.000
 6TM  H24  C36  C35  119.91  3.000
 6TM  C37  C36  C35  121.05  3.000
 6TM  H25  C37  C38  119.69  3.000
 6TM  H25  C37  C36  120.28  3.000
 6TM  C38  C37  C36  120.03  3.000
 6TM  H26  C40  C39  119.15  3.000
 6TM  H26  C40  C35  120.02  3.000
 6TM  C39  C40  C35  120.83  3.000
 6TM  C4   C5   C6   119.36  3.000
 6TM  C6   C5   C7   118.59  3.000
 6TM  C4   C5   C7   121.97  3.000
 6TM  N27  C4   C5   119.90  3.000
 6TM  C5   C4   C3   118.61  3.000
 6TM  N27  C4   C3   121.47  3.000
 6TM  CL1  C38  C39  120.80  3.000
 6TM  CL1  C38  C37  119.70  3.000
 6TM  C39  C38  C37  119.50  3.000
 6TM  CL2  C39  C38  120.55  3.000
 6TM  C38  C39  C40  120.15  3.000
 6TM  CL2  C39  C40  119.30  3.000
 6TM  H28  C25  H27  107.06  3.000
 6TM  H28  C25  C26  111.12  3.000
 6TM  H27  C25  C26  110.96  3.000
 6TM  H28  C25  C24  110.94  3.000
 6TM  H27  C25  C24  112.32  3.000
 6TM  C26  C25  C24  104.52  3.000
 6TM  H30  C23  H29  107.32  3.000
 6TM  H30  C23  N22  111.59  3.000
 6TM  H29  C23  N22  111.05  3.000
 6TM  H30  C23  C24  110.06  3.000
 6TM  H29  C23  C24  113.36  3.000
 6TM  N22  C23  C24  103.51  3.000
 6TM  H32  C26  H31  107.19  3.000
 6TM  H32  C26  N22  111.59  3.000
 6TM  H31  C26  N22  111.06  3.000
 6TM  H32  C26  C25  112.59  3.000
 6TM  H31  C26  C25  110.27  3.000
 6TM  N22  C26  C25  104.20  3.000
 6TM  H34  C28  H33  107.59  3.000
 6TM  H34  C28  N27  109.41  3.000
 6TM  H33  C28  N27  112.96  3.000
 6TM  H34  C28  C29  109.12  3.000
 6TM  H33  C28  C29  108.55  3.000
 6TM  N27  C28  C29  109.15  3.000
 6TM  H36  C29  H35  107.27  3.000
 6TM  H36  C29  N30  108.95  3.000
 6TM  H35  C29  N30  111.92  3.000
 6TM  H36  C29  C28  108.83  3.000
 6TM  H35  C29  C28  109.00  3.000
 6TM  N30  C29  C28  110.76  3.000
 6TM  H37  N12  N13  118.88  3.000
 6TM  H37  N12  C11  125.28  3.000
 6TM  N13  N12  C11  115.84  3.000
 6TM  C14  N15  C7   116.33  3.000
 6TM  N12  N13  C14  103.52  3.000
 6TM  C28  N27  C4   116.28  3.000
 6TM  C4   N27  C32  114.42  3.000
 6TM  C28  N27  C32  110.46  3.000
 6TM  C26  N22  C23  104.51  3.000
 6TM  C26  N22  C21  114.63  3.000
 6TM  C23  N22  C21  113.34  3.000
 6TM  C29  N30  C33  111.69  3.000
 6TM  C33  N30  C31  112.27  3.000
 6TM  C29  N30  C31  110.07  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
 6TM  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 6TM  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 6TM  CONST_03  C7   C5   C6   C1    180.00   0.0  0
 6TM  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 6TM  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 6TM  CONST_06  C7   C5   C4   C3    180.00   0.0  0
 6TM  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 6TM  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 6TM  CONST_09  N13  C14  N15  C7    180.00   0.0  0
 6TM  CONST_10  C10  C14  N15  C7      0.00   0.0  0
 6TM  CONST_11  C10  C9   C8   C7      0.00   0.0  0
 6TM  CONST_12  C14  N15  C7   C8      0.00   0.0  0
 6TM  CONST_15  C14  C10  C9   C8      0.00   0.0  0
 6TM  CONST_16  C11  C10  C9   C8    180.00   0.0  0
 6TM  CONST_17  N13  C14  C10  C9    180.00   0.0  0
 6TM  CONST_18  N15  C14  C10  C9      0.00   0.0  0
 6TM  CONST_19  N12  C11  C10  C9    180.00   0.0  0
 6TM  CONST_20  N15  C7   C8   C9      0.00   0.0  0
 6TM  CONST_21  C5   C7   C8   C9    180.00   0.0  0
 6TM  CONST_22  N12  N13  C14  C10     0.00   0.0  0
 6TM  CONST_23  N13  N12  C11  C10     0.00   0.0  0
 6TM  CONST_24  C14  N13  N12  C11     0.00   0.0  0
 6TM  CONST_25  N13  C14  C10  C11     0.00   0.0  0
 6TM  CONST_26  N15  C14  C10  C11   180.00   0.0  0
 6TM  CONST_27  C5   C7   N15  C14   180.00   0.0  0
 6TM  CONST_28  N12  C11  C10  C14     0.00   0.0  0
 6TM  CONST_29  C38  C39  C40  C35     0.00   0.0  0
 6TM  CONST_30  C38  C37  C36  C35     0.00   0.0  0
 6TM  CONST_32  C39  C40  C35  C36     0.00   0.0  0
 6TM  CONST_33  C39  C38  C37  C36     0.00   0.0  0
 6TM  CONST_34  C40  C35  C36  C37     0.00   0.0  0
 6TM  CONST_35  C40  C39  C38  C37     0.00   0.0  0
 6TM  CONST_37  N15  C14  N13  N12   180.00   0.0  0
 6TM  CONST_38  N27  C4   C3   C2    180.00   0.0  0
 6TM  CONST_39  N27  C4   C5   C7      0.00   0.0  0
 6TM  CONST_40  N27  C4   C5   C6    180.00   0.0  0
 6TM  CONST_41  C16  C9   C8   C7    180.00   0.0  0
 6TM  CONST_42  C16  C9   C10  C11     0.00   0.0  0
 6TM  CONST_43  C16  C9   C10  C14   180.00   0.0  0
 6TM  CONST_44  C39  C40  C35  C34   180.00   0.0  0
 6TM  CONST_45  C37  C36  C35  C34   180.00   0.0  0
 6TM  CONST_46  CL2  C39  C40  C35   180.00   0.0  0
 6TM  CONST_47  CL1  C38  C37  C36   180.00   0.0  0
 6TM  CONST_48  CL2  C39  C38  C37   180.00   0.0  0
 6TM  CONST_49  CL1  C38  C39  C40   180.00   0.0  0
 6TM  CONST_50  H3   C3   C2   C1    180.00   0.0  0
 6TM  CONST_51  H23  C6   C1   C2    180.00   0.0  0
 6TM  CONST_52  H1   C1   C2   C3    180.00   0.0  0
 6TM  CONST_53  H5   C11  C10  C9      0.00   0.0  0
 6TM  CONST_54  H37  N12  C11  C10   180.00   0.0  0
 6TM  CONST_55  H4   C8   C9   C10   180.00   0.0  0
 6TM  CONST_56  H25  C37  C36  C35   180.00   0.0  0
 6TM  CONST_57  H2   C2   C1   C6    180.00   0.0  0
 6TM  CONST_58  H26  C40  C35  C36   180.00   0.0  0
 6TM  CONST_59  H24  C36  C35  C40   180.00   0.0  0
 6TM  CONST_60  C19  N18  C16  C9    180.00   0.0  0
 6TM  CONST_61  H6   N18  C16  C9      0.00   0.0  0
 6TM  CONST_62  C19  N18  C16  O17     0.00   0.0  0
 6TM  Var_01    C28  N27  C4   C3    -42.45  30.0  2
 6TM  Var_02    C26  N22  C23  C24   -44.37  30.0  1
 6TM  Var_03    N22  C26  C25  C24   -21.09  30.0  1
 6TM  Var_04    C28  C29  N30  C31    57.56  30.0  1
 6TM  Var_05    C29  C28  N27  C32    59.47  30.0  1
 6TM  Var_06    C29  N30  C31  C32   -56.77  30.0  1
 6TM  Var_07    C23  N22  C26  C25    40.94  30.0  1
 6TM  Var_08    N22  C23  C24  C25    29.57  30.0  1
 6TM  Var_09    C26  C25  C24  C23    -5.09  30.0  1
 6TM  Var_10    N30  C29  C28  N27   -58.87  30.0  1
 6TM  Var_11    N30  C31  C32  N27    57.35  30.0  1
 6TM  Var_12    O17  C16  C9   C8    146.68  30.0  2
 6TM  Var_13    C34  C33  N30  C31   -74.91  30.0  1
 6TM  Var_14    C40  C35  C34  C33   -92.44  30.0  2
 6TM  Var_15    N30  C33  C34  C35   177.54  30.0  3
 6TM  Var_16    N22  C21  C20  C19   171.78  30.0  3
 6TM  Var_17    C20  C19  N18  C16  -168.87  30.0  3
 6TM  Var_18    C21  C20  C19  N18   178.39  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
 6TM  plan-1  C34  0.020
 6TM  plan-1  C35  0.020
 6TM  plan-1  C36  0.020
 6TM  plan-1  C37  0.020
 6TM  plan-1  C40  0.020
 6TM  plan-1  C38  0.020
 6TM  plan-1  C39  0.020
 6TM  plan-1  CL1  0.020
 6TM  plan-1  CL2  0.020
 6TM  plan-1  H24  0.020
 6TM  plan-1  H25  0.020
 6TM  plan-1  H26  0.020
 6TM  plan-2  C1   0.020
 6TM  plan-2  C2   0.020
 6TM  plan-2  C3   0.020
 6TM  plan-2  C7   0.020
 6TM  plan-2  C6   0.020
 6TM  plan-2  C5   0.020
 6TM  plan-2  C4   0.020
 6TM  plan-2  N27  0.020
 6TM  plan-2  H1   0.020
 6TM  plan-2  H2   0.020
 6TM  plan-2  H3   0.020
 6TM  plan-2  H23  0.020
 6TM  plan-3  C9   0.020
 6TM  plan-3  C16  0.020
 6TM  plan-3  O17  0.020
 6TM  plan-3  N18  0.020
 6TM  plan-3  C19  0.020
 6TM  plan-3  H6   0.020
 6TM  plan-4  C7   0.020
 6TM  plan-4  C8   0.020
 6TM  plan-4  C9   0.020
 6TM  plan-4  C10  0.020
 6TM  plan-4  C11  0.020
 6TM  plan-4  C14  0.020
 6TM  plan-4  C16  0.020
 6TM  plan-4  C5   0.020
 6TM  plan-4  N12  0.020
 6TM  plan-4  N15  0.020
 6TM  plan-4  N13  0.020
 6TM  plan-4  H4   0.020
 6TM  plan-4  H5   0.020
 6TM  plan-4  H37  0.020

