# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 14:03:59 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: N-benzyl-1-{2-chloro-5-[2-(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethyl]phenyl}methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(CCc5ccc(Cl)c(CNCc6ccccc6)c5)c4
#
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
 BJJ  BJJ  N-benzyl-1-{2-chloro-5-[2-(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethyl]phenyl}methanamine  ligand  90  47  .  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_BJJ
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
 BJJ  C1   C   CR5   0  -0.228    4.4459  -1.8306  -0.4212
 BJJ  C2   C   CR5   0   0.446    5.2938  -0.7701  -0.6275
 BJJ  C3   C   CH2   0  -0.504    6.7566  -0.7825  -0.3768
 BJJ  C4   C   CH2   0  -0.326    7.0430  -1.9650   0.5404
 BJJ  C6   C   CH2   0  -0.356    4.9322  -3.1680   0.0321
 BJJ  N13  N   NR5   0  -0.347    4.5354   0.2654  -1.0294
 BJJ  C15  C   CR5   0   0.270    3.1578  -1.3175  -0.7002
 BJJ  C20  C   CR6   0   0.098    1.8400  -1.9528  -0.6073
 BJJ  C22  C   CH2   0  -0.303    4.9658   1.6169  -1.3143
 BJJ  C28  C   CH3   0  -0.801    6.9734  -4.9552   2.0037
 BJJ  C32  C   CH2   0  -0.461    4.8399   2.5337  -0.1055
 BJJ  C34  C   CH2   0  -0.259    5.3086   3.9411  -0.4490
 BJJ  C38  C   CH2   0  -0.311    6.0484   4.6332   1.7452
 BJJ  C39  C   CH2   0  -0.184    5.7945   5.6245   2.8650
 BJJ  C41  C   CH2   0  -0.188    5.0365   7.2070   1.3458
 BJJ  C42  C   CH2   0  -0.303    5.2805   6.2513   0.1937
 BJJ  C49  C   CR16  0  -0.376    1.6879  -3.3326  -0.4837
 BJJ  C50  C   CR16  0  -0.167    0.4275  -3.9003  -0.3949
 BJJ  C51  C   CR6   0  -0.148   -0.6951  -3.0907  -0.4262
 BJJ  C52  C   CR6   0   0.249   -0.5913  -1.7051  -0.5384
 BJJ  C53  C   CR16  0  -0.384    0.6861  -1.1674  -0.6305
 BJJ  C62  C   CH2   0  -0.512   -1.7886  -0.8029  -0.5969
 BJJ  C64  C   CH2   0  -0.511   -2.3640  -0.7018  -2.0188
 BJJ  C66  C   CR6   0   0.163   -3.6011   0.1481  -2.0412
 BJJ  C68  C   CR16  0  -0.384   -4.8430  -0.4097  -1.7498
 BJJ  C69  C   CR6   0   0.213   -6.0096   0.3441  -1.7026
 BJJ  C70  C   CR6   0  -0.127   -5.9015   1.7105  -1.9554
 BJJ  C71  C   CR16  0  -0.182   -4.6828   2.2964  -2.2542
 BJJ  C72  C   CR16  0  -0.339   -3.5377   1.5136  -2.2923
 BJJ  C81  C   CH2   0  -0.339   -7.3172  -0.3036  -1.3446
 BJJ  C85  C   CH2   0  -0.322   -9.0634  -0.2984   0.3425
 BJJ  C87  C   CR6   0   0.090   -9.4880   0.3394   1.6393
 BJJ  C89  C   CR16  0  -0.283   -9.3253   1.7120   1.8270
 BJJ  C90  C   CR16  0  -0.242   -9.7319   2.3167   3.0067
 BJJ  C91  C   CR16  0  -0.271  -10.3021   1.5563   4.0224
 BJJ  C92  C   CR16  0  -0.241  -10.4598   0.1890   3.8482
 BJJ  C93  C   CR16  0  -0.317  -10.0531  -0.4137   2.6625
 BJJ  N14  N   N     0  -0.314    3.2477  -0.0461  -1.0682
 BJJ  N36  N   NT    0  -0.426    5.1343   4.8783   0.6430
 BJJ  N5   N   N     0  -0.607    6.3992  -3.1636  -0.0043
 BJJ  N83  N   NH1   0  -0.574   -7.7194   0.1041  -0.0143
 BJJ  O26  O   OS    0  -0.661    8.5600  -4.4358  -0.0235
 BJJ  O30  O   OS    0  -0.666    6.3978  -5.6225  -0.4697
 BJJ  O40  O   O2    0  -0.485    5.9150   6.9576   2.4210
 BJJ  S24  S   S     0   1.351    7.1457  -4.6144   0.2661
 BJJ  CL6  CL  CL    0  -0.130   -2.2582  -3.8409  -0.3183
 BJJ  CL9  CL  CL    0  -0.132   -7.3171   2.7155  -1.9323
 BJJ  H1   H   HCH2  0   0.275    7.3226  -0.8793  -1.3066
 BJJ  H2   H   HCH2  0   0.272    7.0910   0.1344   0.1130
 BJJ  H3   H   HCH2  0   0.286    8.1161  -2.1238   0.6046
 BJJ  H4   H   HCH2  0   0.256    6.6729  -1.7517   1.5491
 BJJ  H5   H   HCH2  0   0.256    4.5476  -3.3923   1.0373
 BJJ  H6   H   HCH2  0   0.282    4.5841  -3.9546  -0.6355
 BJJ  H7   H   HCH2  0   0.264    5.9990   1.5739  -1.6610
 BJJ  H8   H   HCH2  0   0.273    4.3651   1.9846  -2.1465
 BJJ  H9   H   HCH3  0   0.292    5.9180  -5.0154   2.2607
 BJJ  H10  H   HCH3  0   0.311    7.4551  -5.9101   2.2081
 BJJ  H11  H   HCH3  0   0.294    7.4556  -4.1687   2.5804
 BJJ  H12  H   HCH2  0   0.241    3.7988   2.5673   0.2230
 BJJ  H13  H   HCH2  0   0.240    5.4250   2.1167   0.7185
 BJJ  H14  H   HCH2  0   0.196    6.3576   3.9075  -0.7918
 BJJ  H15  H   HCH2  0   0.236    4.7207   4.3049  -1.2973
 BJJ  H16  H   HCH2  0   0.197    7.1008   4.7026   1.4173
 BJJ  H17  H   HCH2  0   0.244    5.9007   3.6268   2.1410
 BJJ  H18  H   HCH2  0   0.199    4.7922   5.4485   3.2810
 BJJ  H19  H   HCH2  0   0.236    6.5216   5.4787   3.6651
 BJJ  H20  H   HCH2  0   0.236    5.2006   8.2356   1.0209
 BJJ  H21  H   HCH2  0   0.199    3.9915   7.1180   1.6760
 BJJ  H22  H   HCH2  0   0.242    4.5527   6.4555  -0.5954
 BJJ  H23  H   HCH2  0   0.196    6.2828   6.4398  -0.2296
 BJJ  H24  H   HCR6  0   0.257    2.5413  -3.9939  -0.4695
 BJJ  H25  H   HCR6  0   0.281    0.3248  -4.9730  -0.3055
 BJJ  H26  H   HCR6  0   0.252    0.7821  -0.0918  -0.7125
 BJJ  H27  H   HCH2  0   0.257   -2.5680  -1.1516   0.0835
 BJJ  H28  H   HCH2  0   0.264   -1.5023   0.1944  -0.2573
 BJJ  H29  H   HCH2  0   0.258   -1.6037  -0.2836  -2.6819
 BJJ  H30  H   HCH2  0   0.254   -2.5955  -1.7017  -2.3924
 BJJ  H31  H   HCR6  0   0.247   -4.9130  -1.4745  -1.5517
 BJJ  H32  H   HCR6  0   0.276   -4.6224   3.3574  -2.4561
 BJJ  H33  H   HCR6  0   0.257   -2.5876   1.9789  -2.5263
 BJJ  H34  H   HCH2  0   0.241   -8.0937   0.0130  -2.0466
 BJJ  H35  H   HCH2  0   0.224   -7.2199  -1.3924  -1.4618
 BJJ  H36  H   HCH2  0   0.215   -9.1968  -1.3887   0.4072
 BJJ  H37  H   HCH2  0   0.239   -9.7320   0.0399  -0.4564
 BJJ  H38  H   HCR6  0   0.245   -8.8718   2.3018   1.0395
 BJJ  H39  H   HCR6  0   0.251   -9.6030   3.3838   3.1375
 BJJ  H40  H   HCR6  0   0.253  -10.6185   2.0277   4.9440
 BJJ  H41  H   HCR6  0   0.252  -10.8953  -0.4118   4.6365
 BJJ  H42  H   HCR6  0   0.247  -10.1764  -1.4831   2.5351
 BJJ  H44  H   HNH1  0   0.344   -7.0630  -0.2642   0.6637

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
 BJJ  O40  C41  single    1.411  0.020  1.411
 BJJ  O40  C39  single    1.410  0.020  1.410
 BJJ  C41  C42  single    1.517  0.020  1.517
 BJJ  C39  C38  single    1.517  0.020  1.517
 BJJ  C42  N36  single    1.452  0.020  1.452
 BJJ  N36  C38  single    1.453  0.020  1.453
 BJJ  N36  C34  single    1.450  0.020  1.450
 BJJ  C34  C32  single    1.523  0.020  1.523
 BJJ  C32  C22  single    1.522  0.020  1.522
 BJJ  C22  N13  single    1.447  0.020  1.447
 BJJ  C81  C69  single    1.502  0.020  1.502
 BJJ  C81  N83  single    1.448  0.020  1.448
 BJJ  N13  N14  aromatic  1.325  0.020  1.325
 BJJ  N13  C2   aromatic  1.345  0.020  1.345
 BJJ  C68  C69  aromatic  1.390  0.020  1.390
 BJJ  C68  C66  aromatic  1.392  0.020  1.392
 BJJ  C64  C66  single    1.501  0.020  1.501
 BJJ  C64  C62  single    1.537  0.020  1.537
 BJJ  C69  C70  aromatic  1.394  0.020  1.394
 BJJ  C66  C72  aromatic  1.390  0.020  1.390
 BJJ  N14  C15  aromatic  1.327  0.020  1.327
 BJJ  C70  C71  aromatic  1.385  0.020  1.385
 BJJ  C70  CL9  single    1.736  0.020  1.736
 BJJ  C72  C71  aromatic  1.388  0.020  1.388
 BJJ  C3   C2   single    1.484  0.020  1.484
 BJJ  C3   C4   single    1.524  0.020  1.524
 BJJ  C2   C1   aromatic  1.373  0.020  1.373
 BJJ  C62  C52  single    1.500  0.020  1.500
 BJJ  C15  C1   aromatic  1.414  0.020  1.414
 BJJ  C15  C20  single    1.466  0.020  1.466
 BJJ  C53  C52  aromatic  1.389  0.020  1.389
 BJJ  C53  C20  aromatic  1.396  0.020  1.396
 BJJ  C4   N5   single    1.466  0.020  1.466
 BJJ  C1   C6   single    1.493  0.020  1.493
 BJJ  C52  C51  aromatic  1.394  0.020  1.394
 BJJ  C20  C49  aromatic  1.394  0.020  1.394
 BJJ  N83  C85  single    1.448  0.020  1.448
 BJJ  C6   N5   single    1.467  0.020  1.467
 BJJ  C85  C87  single    1.506  0.020  1.506
 BJJ  C51  C50  aromatic  1.384  0.020  1.384
 BJJ  C51  CL6  single    1.737  0.020  1.737
 BJJ  C49  C50  aromatic  1.385  0.020  1.385
 BJJ  N5   S24  single    1.654  0.020  1.654
 BJJ  C28  S24  single    1.779  0.020  1.779
 BJJ  S24  O26  double    1.455  0.020  1.455
 BJJ  S24  O30  double    1.455  0.020  1.455
 BJJ  C87  C89  aromatic  1.395  0.020  1.395
 BJJ  C87  C93  aromatic  1.390  0.020  1.390
 BJJ  C89  C90  aromatic  1.387  0.020  1.387
 BJJ  C93  C92  aromatic  1.391  0.020  1.391
 BJJ  C90  C91  aromatic  1.391  0.020  1.391
 BJJ  C92  C91  aromatic  1.387  0.020  1.387
 BJJ  C3   H1   single    0.970  0.020  1.090
 BJJ  C3   H2   single    0.970  0.020  1.090
 BJJ  C4   H3   single    0.970  0.020  1.090
 BJJ  C4   H4   single    0.970  0.020  1.090
 BJJ  C6   H5   single    0.970  0.020  1.090
 BJJ  C6   H6   single    0.970  0.020  1.090
 BJJ  C22  H7   single    0.970  0.020  1.090
 BJJ  C22  H8   single    0.970  0.020  1.090
 BJJ  C28  H9   single    0.970  0.020  1.090
 BJJ  C28  H10  single    0.970  0.020  1.090
 BJJ  C28  H11  single    0.970  0.020  1.090
 BJJ  C32  H12  single    0.970  0.020  1.090
 BJJ  C32  H13  single    0.970  0.020  1.090
 BJJ  C34  H14  single    0.970  0.020  1.090
 BJJ  C34  H15  single    0.970  0.020  1.090
 BJJ  C38  H16  single    0.970  0.020  1.090
 BJJ  C38  H17  single    0.970  0.020  1.090
 BJJ  C39  H18  single    0.970  0.020  1.090
 BJJ  C39  H19  single    0.970  0.020  1.090
 BJJ  C41  H20  single    0.970  0.020  1.090
 BJJ  C41  H21  single    0.970  0.020  1.090
 BJJ  C42  H22  single    0.970  0.020  1.090
 BJJ  C42  H23  single    0.970  0.020  1.090
 BJJ  C49  H24  single    0.930  0.020  1.080
 BJJ  C50  H25  single    0.930  0.020  1.080
 BJJ  C53  H26  single    0.930  0.020  1.080
 BJJ  C62  H27  single    0.970  0.020  1.090
 BJJ  C62  H28  single    0.970  0.020  1.090
 BJJ  C64  H29  single    0.970  0.020  1.090
 BJJ  C64  H30  single    0.970  0.020  1.090
 BJJ  C68  H31  single    0.930  0.020  1.080
 BJJ  C71  H32  single    0.930  0.020  1.080
 BJJ  C72  H33  single    0.930  0.020  1.080
 BJJ  C81  H34  single    0.970  0.020  1.090
 BJJ  C81  H35  single    0.970  0.020  1.090
 BJJ  C85  H36  single    0.970  0.020  1.090
 BJJ  C85  H37  single    0.970  0.020  1.090
 BJJ  C89  H38  single    0.930  0.020  1.080
 BJJ  C90  H39  single    0.930  0.020  1.080
 BJJ  C91  H40  single    0.930  0.020  1.080
 BJJ  C92  H41  single    0.930  0.020  1.080
 BJJ  C93  H42  single    0.930  0.020  1.080
 BJJ  N83  H44  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
 BJJ  C15  C1   C6   132.95  3.000
 BJJ  C6   C1   C2   122.41  3.000
 BJJ  C15  C1   C2   104.63  3.000
 BJJ  N13  C2   C3   127.78  3.000
 BJJ  C3   C2   C1   125.22  3.000
 BJJ  N13  C2   C1   106.93  3.000
 BJJ  H2   C3   H1   107.30  3.000
 BJJ  H2   C3   C4   108.91  3.000
 BJJ  H1   C3   C4   110.25  3.000
 BJJ  H2   C3   C2   111.75  3.000
 BJJ  H1   C3   C2   111.56  3.000
 BJJ  C4   C3   C2   107.06  3.000
 BJJ  H4   C4   H3   107.92  3.000
 BJJ  H4   C4   N5   110.68  3.000
 BJJ  H3   C4   N5   109.65  3.000
 BJJ  H4   C4   C3   109.86  3.000
 BJJ  H3   C4   C3   109.54  3.000
 BJJ  N5   C4   C3   109.17  3.000
 BJJ  H6   C6   H5   107.53  3.000
 BJJ  H6   C6   N5   107.85  3.000
 BJJ  H5   C6   N5   111.90  3.000
 BJJ  H6   C6   C1   110.90  3.000
 BJJ  H5   C6   C1   110.26  3.000
 BJJ  N5   C6   C1   108.38  3.000
 BJJ  N14  N13  C22  120.19  3.000
 BJJ  N14  N13  C2   112.06  3.000
 BJJ  C22  N13  C2   127.61  3.000
 BJJ  N14  C15  C20  119.60  3.000
 BJJ  C20  C15  C1   130.46  3.000
 BJJ  N14  C15  C1   109.92  3.000
 BJJ  C53  C20  C49  117.92  3.000
 BJJ  C49  C20  C15  122.20  3.000
 BJJ  C53  C20  C15  119.88  3.000
 BJJ  H8   C22  H7   107.01  3.000
 BJJ  H8   C22  C32  110.94  3.000
 BJJ  H7   C22  C32  110.76  3.000
 BJJ  H8   C22  N13  107.55  3.000
 BJJ  H7   C22  N13  107.92  3.000
 BJJ  C32  C22  N13  112.43  3.000
 BJJ  H11  C28  H10  109.78  3.000
 BJJ  H11  C28  H9   110.17  3.000
 BJJ  H10  C28  H9   109.65  3.000
 BJJ  H11  C28  S24  109.65  3.000
 BJJ  H10  C28  S24  107.97  3.000
 BJJ  H9   C28  S24  109.59  3.000
 BJJ  H13  C32  H12  107.18  3.000
 BJJ  H13  C32  C34  110.96  3.000
 BJJ  H12  C32  C34  109.44  3.000
 BJJ  H13  C32  C22  108.94  3.000
 BJJ  H12  C32  C22  109.65  3.000
 BJJ  C34  C32  C22  110.61  3.000
 BJJ  H15  C34  H14  106.25  3.000
 BJJ  H15  C34  N36  107.72  3.000
 BJJ  H14  C34  N36  111.58  3.000
 BJJ  H15  C34  C32  108.47  3.000
 BJJ  H14  C34  C32  109.54  3.000
 BJJ  N36  C34  C32  113.00  3.000
 BJJ  H17  C38  H16  107.13  3.000
 BJJ  H17  C38  N36  110.22  3.000
 BJJ  H16  C38  N36  111.33  3.000
 BJJ  H17  C38  C39  108.19  3.000
 BJJ  H16  C38  C39  109.73  3.000
 BJJ  N36  C38  C39  110.15  3.000
 BJJ  H19  C39  H18  107.98  3.000
 BJJ  H19  C39  O40  107.48  3.000
 BJJ  H18  C39  O40  110.39  3.000
 BJJ  H19  C39  C38  110.03  3.000
 BJJ  H18  C39  C38  109.10  3.000
 BJJ  O40  C39  C38  111.78  3.000
 BJJ  H21  C41  H20  107.98  3.000
 BJJ  H21  C41  O40  110.41  3.000
 BJJ  H20  C41  O40  107.46  3.000
 BJJ  H21  C41  C42  109.27  3.000
 BJJ  H20  C41  C42  110.10  3.000
 BJJ  O40  C41  C42  111.55  3.000
 BJJ  H23  C42  H22  107.21  3.000
 BJJ  H23  C42  N36  111.81  3.000
 BJJ  H22  C42  N36  109.46  3.000
 BJJ  H23  C42  C41  109.25  3.000
 BJJ  H22  C42  C41  108.88  3.000
 BJJ  N36  C42  C41  110.16  3.000
 BJJ  H24  C49  C50  117.86  3.000
 BJJ  H24  C49  C20  121.42  3.000
 BJJ  C50  C49  C20  120.72  3.000
 BJJ  H25  C50  C51  120.32  3.000
 BJJ  H25  C50  C49  119.89  3.000
 BJJ  C51  C50  C49  119.79  3.000
 BJJ  CL6  C51  C52  120.08  3.000
 BJJ  CL6  C51  C50  118.41  3.000
 BJJ  C52  C51  C50  121.51  3.000
 BJJ  C62  C52  C53  119.90  3.000
 BJJ  C53  C52  C51  117.30  3.000
 BJJ  C62  C52  C51  122.78  3.000
 BJJ  H26  C53  C52  118.11  3.000
 BJJ  H26  C53  C20  119.13  3.000
 BJJ  C52  C53  C20  122.76  3.000
 BJJ  H28  C62  H27  106.56  3.000
 BJJ  H28  C62  C64  109.01  3.000
 BJJ  H27  C62  C64  109.28  3.000
 BJJ  H28  C62  C52  109.15  3.000
 BJJ  H27  C62  C52  110.69  3.000
 BJJ  C64  C62  C52  111.98  3.000
 BJJ  H30  C64  H29  106.88  3.000
 BJJ  H30  C64  C66  109.79  3.000
 BJJ  H29  C64  C66  110.36  3.000
 BJJ  H30  C64  C62  109.60  3.000
 BJJ  H29  C64  C62  109.04  3.000
 BJJ  C66  C64  C62  111.08  3.000
 BJJ  C72  C66  C68  118.17  3.000
 BJJ  C72  C66  C64  121.43  3.000
 BJJ  C68  C66  C64  120.34  3.000
 BJJ  H31  C68  C69  118.15  3.000
 BJJ  H31  C68  C66  119.26  3.000
 BJJ  C69  C68  C66  122.59  3.000
 BJJ  C81  C69  C70  122.23  3.000
 BJJ  C70  C69  C68  117.41  3.000
 BJJ  C81  C69  C68  120.32  3.000
 BJJ  CL9  C70  C71  118.39  3.000
 BJJ  CL9  C70  C69  120.12  3.000
 BJJ  C71  C70  C69  121.48  3.000
 BJJ  H32  C71  C72  120.14  3.000
 BJJ  H32  C71  C70  120.29  3.000
 BJJ  C72  C71  C70  119.57  3.000
 BJJ  H33  C72  C71  119.16  3.000
 BJJ  H33  C72  C66  120.07  3.000
 BJJ  C71  C72  C66  120.77  3.000
 BJJ  H35  C81  H34  106.33  3.000
 BJJ  H35  C81  N83  113.65  3.000
 BJJ  H34  C81  N83  108.12  3.000
 BJJ  H35  C81  C69  108.94  3.000
 BJJ  H34  C81  C69  109.89  3.000
 BJJ  N83  C81  C69  109.82  3.000
 BJJ  H37  C85  H36  105.96  3.000
 BJJ  H37  C85  N83  107.52  3.000
 BJJ  H36  C85  N83  113.74  3.000
 BJJ  H37  C85  C87  108.97  3.000
 BJJ  H36  C85  C87  109.56  3.000
 BJJ  N83  C85  C87  110.87  3.000
 BJJ  C93  C87  C89  118.77  3.000
 BJJ  C93  C87  C85  121.25  3.000
 BJJ  C89  C87  C85  119.98  3.000
 BJJ  H38  C89  C90  120.25  3.000
 BJJ  H38  C89  C87  119.12  3.000
 BJJ  C90  C89  C87  120.63  3.000
 BJJ  H39  C90  C91  119.96  3.000
 BJJ  H39  C90  C89  119.85  3.000
 BJJ  C91  C90  C89  120.20  3.000
 BJJ  H40  C91  C92  120.19  3.000
 BJJ  H40  C91  C90  120.23  3.000
 BJJ  C92  C91  C90  119.58  3.000
 BJJ  H41  C92  C93  119.87  3.000
 BJJ  H41  C92  C91  120.08  3.000
 BJJ  C93  C92  C91  120.06  3.000
 BJJ  H42  C93  C92  119.63  3.000
 BJJ  H42  C93  C87  119.61  3.000
 BJJ  C92  C93  C87  120.77  3.000
 BJJ  C15  N14  N13  106.44  3.000
 BJJ  C42  N36  C38  109.32  3.000
 BJJ  C38  N36  C34  112.75  3.000
 BJJ  C42  N36  C34  111.48  3.000
 BJJ  S24  N5   C6   116.40  3.000
 BJJ  S24  N5   C4   117.28  3.000
 BJJ  C6   N5   C4   115.62  3.000
 BJJ  H44  N83  C85  109.60  3.000
 BJJ  H44  N83  C81  109.42  3.000
 BJJ  C85  N83  C81  113.95  3.000
 BJJ  C41  O40  C39  110.73  3.000
 BJJ  O30  S24  O26  118.95  3.000
 BJJ  O30  S24  N5   107.04  3.000
 BJJ  O26  S24  N5   107.38  3.000
 BJJ  O30  S24  C28  108.14  3.000
 BJJ  O26  S24  C28  108.19  3.000
 BJJ  N5   S24  C28  106.50  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
 BJJ  CONST_01  N14  N13  C2   C1      0.00   0.0  0
 BJJ  CONST_02  N13  N14  C15  C1      0.00   0.0  0
 BJJ  CONST_04  C49  C20  C15  C1      0.00   0.0  0
 BJJ  CONST_05  C15  N14  N13  C2      0.00   0.0  0
 BJJ  CONST_06  N14  C15  C1   C2      0.00   0.0  0
 BJJ  CONST_07  C20  C15  C1   C2    180.00   0.0  0
 BJJ  CONST_08  C20  C15  N14  N13   180.00   0.0  0
 BJJ  CONST_09  C15  C1   C2   N13     0.00   0.0  0
 BJJ  CONST_10  C52  C53  C20  C15   180.00   0.0  0
 BJJ  CONST_11  C50  C49  C20  C15   180.00   0.0  0
 BJJ  CONST_12  C51  C52  C53  C20     0.00   0.0  0
 BJJ  CONST_13  C51  C50  C49  C20     0.00   0.0  0
 BJJ  CONST_14  N14  C15  C20  C49   180.00   0.0  0
 BJJ  CONST_15  C52  C53  C20  C49     0.00   0.0  0
 BJJ  CONST_16  C52  C51  C50  C49     0.00   0.0  0
 BJJ  CONST_17  C53  C52  C51  C50     0.00   0.0  0
 BJJ  CONST_18  C53  C20  C49  C50     0.00   0.0  0
 BJJ  CONST_19  N14  C15  C20  C53     0.00   0.0  0
 BJJ  CONST_20  C70  C69  C68  C66     0.00   0.0  0
 BJJ  CONST_21  C70  C71  C72  C66     0.00   0.0  0
 BJJ  CONST_22  C71  C70  C69  C68     0.00   0.0  0
 BJJ  CONST_23  C71  C72  C66  C68     0.00   0.0  0
 BJJ  CONST_24  C72  C66  C68  C69     0.00   0.0  0
 BJJ  CONST_25  C72  C71  C70  C69     0.00   0.0  0
 BJJ  CONST_26  C91  C90  C89  C87     0.00   0.0  0
 BJJ  CONST_27  C91  C92  C93  C87     0.00   0.0  0
 BJJ  CONST_28  C92  C93  C87  C89     0.00   0.0  0
 BJJ  CONST_29  C92  C91  C90  C89     0.00   0.0  0
 BJJ  CONST_30  C93  C87  C89  C90     0.00   0.0  0
 BJJ  CONST_31  C93  C92  C91  C90     0.00   0.0  0
 BJJ  CONST_32  C20  C15  C1   C6      0.00   0.0  0
 BJJ  CONST_33  C22  N13  C2   C1    180.00   0.0  0
 BJJ  CONST_34  C22  N13  C2   C3      0.00   0.0  0
 BJJ  CONST_35  C22  N13  N14  C15   180.00   0.0  0
 BJJ  CONST_36  C62  C52  C53  C20   180.00   0.0  0
 BJJ  CONST_37  CL6  C51  C50  C49   180.00   0.0  0
 BJJ  CONST_38  C62  C52  C51  C50   180.00   0.0  0
 BJJ  CONST_39  CL6  C51  C52  C53   180.00   0.0  0
 BJJ  CONST_40  C69  C68  C66  C64   180.00   0.0  0
 BJJ  CONST_41  C71  C72  C66  C64   180.00   0.0  0
 BJJ  CONST_42  C81  C69  C68  C66   180.00   0.0  0
 BJJ  CONST_43  CL9  C70  C69  C68   180.00   0.0  0
 BJJ  CONST_44  C81  C69  C70  C71   180.00   0.0  0
 BJJ  CONST_45  CL9  C70  C71  C72   180.00   0.0  0
 BJJ  CONST_46  C90  C89  C87  C85   180.00   0.0  0
 BJJ  CONST_47  C92  C93  C87  C85   180.00   0.0  0
 BJJ  CONST_48  H26  C53  C20  C15     0.00   0.0  0
 BJJ  CONST_49  H24  C49  C20  C15     0.00   0.0  0
 BJJ  CONST_50  H25  C50  C49  C20   180.00   0.0  0
 BJJ  CONST_51  H32  C71  C72  C66   180.00   0.0  0
 BJJ  CONST_52  H33  C72  C66  C68   180.00   0.0  0
 BJJ  CONST_53  H31  C68  C69  C70   180.00   0.0  0
 BJJ  CONST_54  H39  C90  C89  C87   180.00   0.0  0
 BJJ  CONST_55  H41  C92  C93  C87   180.00   0.0  0
 BJJ  CONST_56  H42  C93  C87  C89   180.00   0.0  0
 BJJ  CONST_57  H40  C91  C90  C89   180.00   0.0  0
 BJJ  CONST_58  H38  C89  C90  C91   180.00   0.0  0
 BJJ  Var_01    C4   C3   C2   C1    -17.98  30.0  1
 BJJ  Var_02    C4   N5   C6   C1     44.26  30.0  1
 BJJ  Var_03    N5   C4   C3   C2     49.60  30.0  1
 BJJ  Var_04    N5   C6   C1   C2     -8.55  30.0  1
 BJJ  Var_05    C6   N5   C4   C3    -68.46  30.0  1
 BJJ  Var_06    C41  C42  N36  C38   -56.97  30.0  1
 BJJ  Var_07    C42  C41  O40  C39   -57.08  30.0  1
 BJJ  Var_08    C42  N36  C38  C39    56.68  30.0  1
 BJJ  Var_09    O40  C41  C42  N36    57.67  30.0  1
 BJJ  Var_10    O40  C39  C38  N36   -57.19  30.0  1
 BJJ  Var_11    H18  C39  O40  C41   -64.72  30.0  1
 BJJ  Var_12    C32  C22  N13  C2    -93.15  30.0  2
 BJJ  Var_13    C28  S24  N5   C4     69.82  30.0  3
 BJJ  Var_14    C64  C62  C52  C51   -83.32  30.0  2
 BJJ  Var_15    C66  C64  C62  C52   177.08  30.0  1
 BJJ  Var_16    C68  C66  C64  C62   -85.18  30.0  2
 BJJ  Var_17    N83  C81  C69  C68   107.61  30.0  3
 BJJ  Var_18    N83  C85  C87  C89    49.41  30.0  2
 BJJ  Var_19    C34  C32  C22  N13   179.76  30.0  1
 BJJ  Var_20    N36  C34  C32  C22   176.45  30.0  1
 BJJ  Var_21    C85  N83  C81  C69   170.89  30.0  3
 BJJ  Var_22    C87  C85  N83  C81  -171.09  30.0  3
 BJJ  Var_23    H9   C28  S24  N5     60.42  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
 BJJ  plan-1  C15  0.020
 BJJ  plan-1  C20  0.020
 BJJ  plan-1  C49  0.020
 BJJ  plan-1  C50  0.020
 BJJ  plan-1  C51  0.020
 BJJ  plan-1  C52  0.020
 BJJ  plan-1  C53  0.020
 BJJ  plan-1  C62  0.020
 BJJ  plan-1  CL6  0.020
 BJJ  plan-1  H24  0.020
 BJJ  plan-1  H25  0.020
 BJJ  plan-1  H26  0.020
 BJJ  plan-2  C64  0.020
 BJJ  plan-2  C66  0.020
 BJJ  plan-2  C68  0.020
 BJJ  plan-2  C69  0.020
 BJJ  plan-2  C70  0.020
 BJJ  plan-2  C71  0.020
 BJJ  plan-2  C72  0.020
 BJJ  plan-2  C81  0.020
 BJJ  plan-2  CL9  0.020
 BJJ  plan-2  H31  0.020
 BJJ  plan-2  H32  0.020
 BJJ  plan-2  H33  0.020
 BJJ  plan-3  C1   0.020
 BJJ  plan-3  C2   0.020
 BJJ  plan-3  C3   0.020
 BJJ  plan-3  C6   0.020
 BJJ  plan-3  N13  0.020
 BJJ  plan-3  C15  0.020
 BJJ  plan-3  C20  0.020
 BJJ  plan-3  C22  0.020
 BJJ  plan-3  N14  0.020
 BJJ  plan-4  C85  0.020
 BJJ  plan-4  C87  0.020
 BJJ  plan-4  C89  0.020
 BJJ  plan-4  C90  0.020
 BJJ  plan-4  C91  0.020
 BJJ  plan-4  C92  0.020
 BJJ  plan-4  C93  0.020
 BJJ  plan-4  H38  0.020
 BJJ  plan-4  H39  0.020
 BJJ  plan-4  H40  0.020
 BJJ  plan-4  H41  0.020
 BJJ  plan-4  H42  0.020

