# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 05:11:21 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: 3-({6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl}amino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(C)c(c1C)c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c([nH]c23)C(=O)Nc5cccc(c5)C(O)=O
#
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
 6AL  6AL  '3-({6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl}amino)benzoic acid'  ligand  74  43  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6AL
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
 6AL  C13  C   C1     0  -0.236   1.0002  -5.7432  -2.2670
 6AL  C15  C   C      0  -0.097   0.4061  -6.2028   0.0220
 6AL  C21  C   CR5    0   0.060   0.6638   0.6733   1.0486
 6AL  C22  C   CH2    0  -0.547  -0.7658   0.8609   1.4361
 6AL  C24  C   CH2    0  -0.179  -3.0946   1.3298   0.6320
 6AL  C26  C   CR6    0   0.434  -5.1801   1.8126  -0.4138
 6AL  C28  C   CR6    0   0.220  -7.2076   2.2127   0.8452
 6AL  C02  C   C      0  -0.205   3.8828   3.2532   0.4894
 6AL  C03  C   C1     0  -0.209   2.6944   3.8628   0.9285
 6AL  C04  C   C1     0  -0.397   1.5649   3.1089   1.1509
 6AL  C05  C   CR5    0   0.074   1.6184   1.7285   0.9244
 6AL  C06  C   CR5    0   0.286   2.8212   1.1612   0.4640
 6AL  N07  N   NR15   0  -0.768   2.6057  -0.1657   0.2831
 6AL  C08  C   CR5    0   0.132   1.3090  -0.4706   0.6422
 6AL  C09  C   C      0   0.499   0.7597  -1.8349   0.5344
 6AL  N10  N   NH1    0  -0.766   1.4112  -2.6412  -0.3467
 6AL  C11  C   C      0   0.391   1.0964  -3.9810  -0.6330
 6AL  C12  C   C1     0  -0.340   1.2600  -4.4203  -1.9449
 6AL  C14  C   C1     0  -0.308   0.5669  -6.6307  -1.2929
 6AL  C16  C   C      0   0.403  -0.0543  -7.1725   1.1073
 6AL  O17  O   OC    -1  -0.593  -0.2942  -8.3396   0.7447
 6AL  O18  O   O      0  -0.591  -0.1507  -6.7140   2.2615
 6AL  C19  C   C1     0  -0.342   0.6795  -4.8777   0.3468
 6AL  O20  O   O      0  -0.452  -0.2051  -2.1877   1.1903
 6AL  C23  C   CH2    0  -0.457  -1.6639   1.0673   0.2130
 6AL  O25  O   O2     0  -0.478  -3.8695   1.5322  -0.5392
 6AL  C27  C   CR16   0  -0.473  -5.8463   1.9136   0.8020
 6AL  C29  C   CH3    0  -0.723  -7.9066   2.3218   2.1664
 6AL  C30  C   CR16   0  -0.442  -5.8833   2.0098  -1.6012
 6AL  C31  C   CR6    0   0.209  -7.2367   2.3092  -1.5944
 6AL  C32  C   CH3    0  -0.723  -7.9704   2.5217  -2.8835
 6AL  C33  C   CR6    0  -0.218  -7.8769   2.4054  -0.3573
 6AL  CL2  CL  CL     0  -0.139  -9.5758   2.7838  -0.3212
 6AL  C35  C   C      0   0.123   3.9958   1.8948   0.2453
 6AL  C36  C   CR5    0  -0.223   5.2199   1.2287  -0.1981
 6AL  C37  C   CR5    0   0.439   5.8724   1.3713  -1.4093
 6AL  C38  C   CH3    0  -0.750   5.5536   2.2197  -2.5846
 6AL  N39  N   NR5    0  -0.323   6.9399   0.5553  -1.3522
 6AL  C40  C   CH3    0  -0.520   7.9724   0.4085  -2.3490
 6AL  N41  N   N      0  -0.311   7.0319  -0.0963  -0.1897
 6AL  C42  C   CR5    0   0.256   5.9923   0.2916   0.5233
 6AL  C43  C   CH3    0  -0.748   5.7423  -0.2262   1.8987
 6AL  H1   H   H      0   0.254   1.1310  -6.0759  -3.2889
 6AL  H2   H   HCH2   0   0.258  -1.1223   0.0101   2.0144
 6AL  H3   H   HCH2   0   0.245  -0.8412   1.7336   2.0903
 6AL  H4   H   HCH2   0   0.224  -3.4846   0.4798   1.2039
 6AL  H5   H   HCH2   0   0.224  -3.1436   2.2142   1.2786
 6AL  H6   H   H      0   0.274   2.6770   4.9306   1.0967
 6AL  H7   H   H      0   0.257   0.6567   3.5853   1.4977
 6AL  H8   H   HNR5   0   0.413   3.3273  -0.8324   0.0581
 6AL  H9   H   HNH1   0   0.413   2.0183  -2.1956  -1.0185
 6AL  H10  H   H      0   0.265   1.5872  -3.7273  -2.7114
 6AL  H11  H   H      0   0.244   0.3553  -7.6596  -1.5502
 6AL  H13  H   H      0   0.256   0.5760  -4.5628   1.3739
 6AL  H14  H   HCH2   0   0.241  -1.2921   1.9096  -0.3753
 6AL  H15  H   HCH2   0   0.242  -1.6195   0.1814  -0.4254
 6AL  H16  H   HCR6   0   0.278  -5.3279   1.7646   1.7398
 6AL  H17  H   HCH3   0   0.251  -8.7268   1.6070   2.2455
 6AL  H18  H   HCH3   0   0.251  -7.2158   2.1331   2.9861
 6AL  H19  H   HCH3   0   0.251  -8.3337   3.3154   2.3096
 6AL  H20  H   HCR6   0   0.260  -5.3597   1.9256  -2.5461
 6AL  H21  H   HCH3   0   0.251  -8.7832   1.8042  -3.0037
 6AL  H22  H   HCH3   0   0.251  -8.4134   3.5173  -2.9303
 6AL  H23  H   HCH3   0   0.252  -7.2974   2.4133  -3.7321
 6AL  H24  H   HCH3   0   0.260   6.2878   3.0161  -2.7165
 6AL  H25  H   HCH3   0   0.259   5.5261   1.6388  -3.5074
 6AL  H26  H   HCH3   0   0.261   4.5783   2.6850  -2.4591
 6AL  H27  H   HCH3   0   0.256   8.6954   1.2219  -2.2920
 6AL  H28  H   HCH3   0   0.269   8.4843  -0.5348  -2.1843
 6AL  H29  H   HCH3   0   0.255   7.5357   0.3972  -3.3452
 6AL  H30  H   HCH3   0   0.245   5.3464   0.5588   2.5429
 6AL  H31  H   HCH3   0   0.242   5.0171  -1.0431   1.9047
 6AL  H32  H   HCH3   0   0.255   6.6603  -0.6039   2.3460
 6AL  CL   CL  CL     0  -0.128   5.2701   4.2697   0.2652

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
 6AL  C13  C14  aromatic  1.387  0.020  1.387
 6AL  C13  C12  aromatic  1.386  0.020  1.386
 6AL  C14  C15  aromatic  1.392  0.020  1.392
 6AL  O18  C16  deloc     1.246  0.020  1.246
 6AL  C12  C11  aromatic  1.393  0.020  1.393
 6AL  C15  C16  single    1.526  0.020  1.526
 6AL  C15  C19  aromatic  1.391  0.020  1.391
 6AL  C16  O17  deloc     1.245  0.020  1.245
 6AL  C11  C19  aromatic  1.392  0.020  1.392
 6AL  C11  N10  single    1.406  0.020  1.406
 6AL  N10  C09  single    1.361  0.020  1.361
 6AL  C09  O20  double    1.219  0.020  1.219
 6AL  C09  C08  single    1.475  0.020  1.475
 6AL  C43  C42  single    1.491  0.020  1.491
 6AL  N41  C42  aromatic  1.319  0.020  1.319
 6AL  N41  N39  aromatic  1.336  0.020  1.336
 6AL  C42  C36  aromatic  1.412  0.020  1.412
 6AL  C08  N07  aromatic  1.380  0.020  1.380
 6AL  C08  C21  aromatic  1.375  0.020  1.375
 6AL  C40  N39  single    1.443  0.020  1.443
 6AL  N07  C06  aromatic  1.356  0.020  1.356
 6AL  N39  C37  aromatic  1.345  0.020  1.345
 6AL  C36  C37  aromatic  1.383  0.020  1.383
 6AL  C36  C35  single    1.462  0.020  1.462
 6AL  C21  C22  single    1.493  0.020  1.493
 6AL  C21  C05  aromatic  1.428  0.020  1.428
 6AL  C37  C38  single    1.484  0.020  1.484
 6AL  C22  C23  single    1.531  0.020  1.531
 6AL  C06  C35  aromatic  1.402  0.020  1.402
 6AL  C06  C05  aromatic  1.407  0.020  1.407
 6AL  C35  C02  aromatic  1.385  0.020  1.385
 6AL  C05  C04  aromatic  1.400  0.020  1.400
 6AL  C23  C24  single    1.514  0.020  1.514
 6AL  C02  C03  aromatic  1.406  0.020  1.406
 6AL  C02  CL   single    1.734  0.020  1.734
 6AL  C04  C03  aromatic  1.376  0.020  1.376
 6AL  C24  O25  single    1.419  0.020  1.419
 6AL  O25  C26  single    1.346  0.020  1.346
 6AL  C26  C30  aromatic  1.394  0.020  1.394
 6AL  C26  C27  aromatic  1.390  0.020  1.390
 6AL  C30  C31  aromatic  1.386  0.020  1.386
 6AL  C27  C28  aromatic  1.394  0.020  1.394
 6AL  C31  C32  single    1.498  0.020  1.498
 6AL  C31  C33  aromatic  1.396  0.020  1.396
 6AL  C28  C33  aromatic  1.390  0.020  1.390
 6AL  C28  C29  single    1.499  0.020  1.499
 6AL  C33  CL2  single    1.741  0.020  1.741
 6AL  C13  H1   single    0.930  0.020  1.080
 6AL  C22  H2   single    0.970  0.020  1.090
 6AL  C22  H3   single    0.970  0.020  1.090
 6AL  C24  H4   single    0.970  0.020  1.090
 6AL  C24  H5   single    0.970  0.020  1.090
 6AL  C03  H6   single    0.930  0.020  1.080
 6AL  C04  H7   single    0.930  0.020  1.080
 6AL  N07  H8   single    0.860  0.020  1.020
 6AL  N10  H9   single    0.860  0.020  1.020
 6AL  C12  H10  single    0.930  0.020  1.080
 6AL  C14  H11  single    0.930  0.020  1.080
 6AL  C19  H13  single    0.930  0.020  1.080
 6AL  C23  H14  single    0.970  0.020  1.090
 6AL  C23  H15  single    0.970  0.020  1.090
 6AL  C27  H16  single    0.930  0.020  1.080
 6AL  C29  H17  single    0.970  0.020  1.090
 6AL  C29  H18  single    0.970  0.020  1.090
 6AL  C29  H19  single    0.970  0.020  1.090
 6AL  C30  H20  single    0.930  0.020  1.080
 6AL  C32  H21  single    0.970  0.020  1.090
 6AL  C32  H22  single    0.970  0.020  1.090
 6AL  C32  H23  single    0.970  0.020  1.090
 6AL  C38  H24  single    0.970  0.020  1.090
 6AL  C38  H25  single    0.970  0.020  1.090
 6AL  C38  H26  single    0.970  0.020  1.090
 6AL  C40  H27  single    0.970  0.020  1.090
 6AL  C40  H28  single    0.970  0.020  1.090
 6AL  C40  H29  single    0.970  0.020  1.090
 6AL  C43  H30  single    0.970  0.020  1.090
 6AL  C43  H31  single    0.970  0.020  1.090
 6AL  C43  H32  single    0.970  0.020  1.090

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
 6AL  H1   C13  C14  120.26  3.000
 6AL  H1   C13  C12  119.34  3.000
 6AL  C14  C13  C12  120.40  3.000
 6AL  C19  C15  C16  119.89  3.000
 6AL  C19  C15  C14  119.37  3.000
 6AL  C16  C15  C14  120.74  3.000
 6AL  C08  C21  C05  105.98  3.000
 6AL  C05  C21  C22  124.73  3.000
 6AL  C08  C21  C22  129.10  3.000
 6AL  H3   C22  H2   106.46  3.000
 6AL  H3   C22  C23  109.26  3.000
 6AL  H2   C22  C23  109.72  3.000
 6AL  H3   C22  C21  108.76  3.000
 6AL  H2   C22  C21  110.68  3.000
 6AL  C23  C22  C21  111.79  3.000
 6AL  H5   C24  H4   107.57  3.000
 6AL  H5   C24  O25  110.32  3.000
 6AL  H4   C24  O25  110.30  3.000
 6AL  H5   C24  C23  110.20  3.000
 6AL  H4   C24  C23  110.25  3.000
 6AL  O25  C24  C23  108.21  3.000
 6AL  C30  C26  C27  119.53  3.000
 6AL  C27  C26  O25  124.29  3.000
 6AL  C30  C26  O25  116.18  3.000
 6AL  C33  C28  C29  121.88  3.000
 6AL  C29  C28  C27  119.88  3.000
 6AL  C33  C28  C27  118.24  3.000
 6AL  C35  C02  C03  123.32  3.000
 6AL  C03  C02  CL   117.54  3.000
 6AL  C35  C02  CL   119.14  3.000
 6AL  H6   C03  C04  120.18  3.000
 6AL  H6   C03  C02  119.37  3.000
 6AL  C04  C03  C02  120.45  3.000
 6AL  H7   C04  C05  121.19  3.000
 6AL  H7   C04  C03  119.95  3.000
 6AL  C05  C04  C03  118.86  3.000
 6AL  C06  C05  C04  118.89  3.000
 6AL  C04  C05  C21  133.54  3.000
 6AL  C06  C05  C21  107.57  3.000
 6AL  C35  C06  N07  128.63  3.000
 6AL  C35  C06  C05  123.79  3.000
 6AL  N07  C06  C05  107.58  3.000
 6AL  H8   N07  C08  125.80  3.000
 6AL  H8   N07  C06  124.26  3.000
 6AL  C08  N07  C06  109.32  3.000
 6AL  C09  C08  N07  122.38  3.000
 6AL  N07  C08  C21  109.52  3.000
 6AL  C09  C08  C21  128.07  3.000
 6AL  O20  C09  N10  123.79  3.000
 6AL  O20  C09  C08  121.55  3.000
 6AL  N10  C09  C08  114.66  3.000
 6AL  H9   N10  C11  114.83  3.000
 6AL  H9   N10  C09  117.23  3.000
 6AL  C11  N10  C09  126.12  3.000
 6AL  C19  C11  C12  119.66  3.000
 6AL  C19  C11  N10  122.53  3.000
 6AL  C12  C11  N10  117.77  3.000
 6AL  H10  C12  C11  119.99  3.000
 6AL  H10  C12  C13  120.16  3.000
 6AL  C11  C12  C13  119.85  3.000
 6AL  H11  C14  C15  119.64  3.000
 6AL  H11  C14  C13  120.18  3.000
 6AL  C15  C14  C13  120.18  3.000
 6AL  O18  C16  O17  126.85  3.000
 6AL  O17  C16  C15  116.52  3.000
 6AL  O18  C16  C15  116.63  3.000
 6AL  H13  C19  C11  120.70  3.000
 6AL  H13  C19  C15  118.76  3.000
 6AL  C11  C19  C15  120.53  3.000
 6AL  H15  C23  H14  107.25  3.000
 6AL  H15  C23  C24  109.92  3.000
 6AL  H14  C23  C24  109.69  3.000
 6AL  H15  C23  C22  109.48  3.000
 6AL  H14  C23  C22  109.53  3.000
 6AL  C24  C23  C22  110.89  3.000
 6AL  C26  O25  C24  118.98  3.000
 6AL  H16  C27  C28  118.07  3.000
 6AL  H16  C27  C26  121.23  3.000
 6AL  C28  C27  C26  120.71  3.000
 6AL  H19  C29  H18  107.91  3.000
 6AL  H19  C29  H17  107.03  3.000
 6AL  H18  C29  H17  108.01  3.000
 6AL  H19  C29  C28  111.38  3.000
 6AL  H18  C29  C28  110.81  3.000
 6AL  H17  C29  C28  111.52  3.000
 6AL  H20  C30  C31  119.53  3.000
 6AL  H20  C30  C26  119.22  3.000
 6AL  C31  C30  C26  121.26  3.000
 6AL  C33  C31  C32  121.87  3.000
 6AL  C33  C31  C30  117.83  3.000
 6AL  C32  C31  C30  120.29  3.000
 6AL  H23  C32  H22  107.97  3.000
 6AL  H23  C32  H21  108.02  3.000
 6AL  H22  C32  H21  107.04  3.000
 6AL  H23  C32  C31  110.73  3.000
 6AL  H22  C32  C31  111.42  3.000
 6AL  H21  C32  C31  111.49  3.000
 6AL  CL2  C33  C31  118.74  3.000
 6AL  CL2  C33  C28  118.83  3.000
 6AL  C31  C33  C28  122.44  3.000
 6AL  C36  C35  C06  120.68  3.000
 6AL  C06  C35  C02  114.68  3.000
 6AL  C36  C35  C02  124.65  3.000
 6AL  C42  C36  C37  104.93  3.000
 6AL  C37  C36  C35  127.83  3.000
 6AL  C42  C36  C35  127.24  3.000
 6AL  N39  C37  C38  123.43  3.000
 6AL  C38  C37  C36  130.62  3.000
 6AL  N39  C37  C36  105.94  3.000
 6AL  H26  C38  H25  107.63  3.000
 6AL  H26  C38  H24  107.76  3.000
 6AL  H25  C38  H24  107.66  3.000
 6AL  H26  C38  C37  110.22  3.000
 6AL  H25  C38  C37  111.77  3.000
 6AL  H24  C38  C37  111.62  3.000
 6AL  N41  N39  C40  120.16  3.000
 6AL  C40  N39  C37  126.91  3.000
 6AL  N41  N39  C37  112.80  3.000
 6AL  H29  C40  H28  108.61  3.000
 6AL  H29  C40  H27  108.79  3.000
 6AL  H28  C40  H27  109.13  3.000
 6AL  H29  C40  N39  110.27  3.000
 6AL  H28  C40  N39  108.72  3.000
 6AL  H27  C40  N39  111.27  3.000
 6AL  C42  N41  N39  105.82  3.000
 6AL  C43  C42  N41  121.92  3.000
 6AL  N41  C42  C36  110.49  3.000
 6AL  C43  C42  C36  127.59  3.000
 6AL  H32  C43  H31  107.35  3.000
 6AL  H32  C43  H30  108.26  3.000
 6AL  H31  C43  H30  107.11  3.000
 6AL  H32  C43  C42  110.99  3.000
 6AL  H31  C43  C42  112.10  3.000
 6AL  H30  C43  C42  110.85  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
 6AL  CONST_01  C19  C15  C14  C13     0.00   0.0  0
 6AL  CONST_02  C19  C11  C12  C13     0.00   0.0  0
 6AL  CONST_03  C12  C13  C14  C15     0.00   0.0  0
 6AL  CONST_04  C12  C11  C19  C15     0.00   0.0  0
 6AL  CONST_05  C06  N07  C08  C21     0.00   0.0  0
 6AL  CONST_06  N07  C06  C05  C21     0.00   0.0  0
 6AL  CONST_07  C35  C06  C05  C21   180.00   0.0  0
 6AL  CONST_08  C03  C04  C05  C21   180.00   0.0  0
 6AL  CONST_09  C33  C31  C30  C26     0.00   0.0  0
 6AL  CONST_10  C33  C28  C27  C26     0.00   0.0  0
 6AL  CONST_11  C30  C26  C27  C28     0.00   0.0  0
 6AL  CONST_12  C30  C31  C33  C28     0.00   0.0  0
 6AL  CONST_15  N07  C06  C35  C02   180.00   0.0  0
 6AL  CONST_16  C05  C06  C35  C02     0.00   0.0  0
 6AL  CONST_17  C05  C04  C03  C02     0.00   0.0  0
 6AL  CONST_18  C36  C35  C02  C03   180.00   0.0  0
 6AL  CONST_19  C06  C35  C02  C03     0.00   0.0  0
 6AL  CONST_20  C06  C05  C04  C03     0.00   0.0  0
 6AL  CONST_21  C08  C21  C05  C04   180.00   0.0  0
 6AL  CONST_22  N07  C06  C05  C04   180.00   0.0  0
 6AL  CONST_23  C35  C06  C05  C04     0.00   0.0  0
 6AL  CONST_24  C35  C02  C03  C04     0.00   0.0  0
 6AL  CONST_25  N07  C08  C21  C05     0.00   0.0  0
 6AL  CONST_26  C08  N07  C06  C05     0.00   0.0  0
 6AL  CONST_27  C36  C35  C06  C05   180.00   0.0  0
 6AL  CONST_30  C08  C21  C05  C06     0.00   0.0  0
 6AL  CONST_31  C36  C35  C06  N07     0.00   0.0  0
 6AL  CONST_32  C35  C06  N07  C08   180.00   0.0  0
 6AL  CONST_33  C14  C13  C12  C11     0.00   0.0  0
 6AL  CONST_34  C14  C15  C19  C11     0.00   0.0  0
 6AL  CONST_35  C31  C30  C26  C27     0.00   0.0  0
 6AL  CONST_36  C31  C33  C28  C27     0.00   0.0  0
 6AL  CONST_37  N41  C42  C36  C35   180.00   0.0  0
 6AL  CONST_38  N39  C37  C36  C35   180.00   0.0  0
 6AL  CONST_39  N39  N41  C42  C36     0.00   0.0  0
 6AL  CONST_40  N41  N39  C37  C36     0.00   0.0  0
 6AL  CONST_41  C42  N41  N39  C37     0.00   0.0  0
 6AL  CONST_42  N41  C42  C36  C37     0.00   0.0  0
 6AL  CONST_43  C42  C36  C37  N39     0.00   0.0  0
 6AL  CONST_44  C16  C15  C14  C13   180.00   0.0  0
 6AL  CONST_45  N10  C11  C12  C13   180.00   0.0  0
 6AL  CONST_46  N10  C11  C19  C15   180.00   0.0  0
 6AL  CONST_47  N07  C08  C21  C22   180.00   0.0  0
 6AL  CONST_48  C06  C05  C21  C22   180.00   0.0  0
 6AL  CONST_49  C04  C05  C21  C22     0.00   0.0  0
 6AL  CONST_50  C32  C31  C30  C26   180.00   0.0  0
 6AL  CONST_51  C29  C28  C27  C26   180.00   0.0  0
 6AL  CONST_52  O25  C26  C27  C28   180.00   0.0  0
 6AL  CONST_53  C32  C31  C33  C28   180.00   0.0  0
 6AL  CONST_54  C36  C35  C02  CL      0.00   0.0  0
 6AL  CONST_55  C06  C35  C02  CL    180.00   0.0  0
 6AL  CONST_56  C04  C03  C02  CL    180.00   0.0  0
 6AL  CONST_57  C09  C08  C21  C05   180.00   0.0  0
 6AL  CONST_58  C09  C08  N07  C06   180.00   0.0  0
 6AL  CONST_59  C16  C15  C19  C11   180.00   0.0  0
 6AL  CONST_60  C31  C30  C26  O25   180.00   0.0  0
 6AL  CONST_61  CL2  C33  C28  C27   180.00   0.0  0
 6AL  CONST_62  C31  C33  C28  C29   180.00   0.0  0
 6AL  CONST_63  CL2  C33  C31  C30   180.00   0.0  0
 6AL  CONST_64  C43  C42  C36  C35     0.00   0.0  0
 6AL  CONST_65  C38  C37  C36  C35     0.00   0.0  0
 6AL  CONST_66  C40  N39  C37  C36   180.00   0.0  0
 6AL  CONST_67  C43  C42  C36  C37   180.00   0.0  0
 6AL  CONST_68  N41  N39  C37  C38   180.00   0.0  0
 6AL  CONST_69  C42  C36  C37  C38   180.00   0.0  0
 6AL  CONST_70  C43  C42  N41  N39   180.00   0.0  0
 6AL  CONST_71  C42  N41  N39  C40   180.00   0.0  0
 6AL  CONST_72  H1   C13  C14  C15   180.00   0.0  0
 6AL  CONST_73  H8   N07  C08  C21   180.00   0.0  0
 6AL  CONST_74  H7   C04  C05  C21     0.00   0.0  0
 6AL  CONST_75  H6   C03  C04  C05   180.00   0.0  0
 6AL  CONST_76  H11  C14  C13  C12   180.00   0.0  0
 6AL  CONST_77  H13  C19  C11  C12   180.00   0.0  0
 6AL  CONST_78  H10  C12  C13  C14   180.00   0.0  0
 6AL  CONST_79  H20  C30  C26  C27   180.00   0.0  0
 6AL  CONST_80  H16  C27  C26  C30   180.00   0.0  0
 6AL  CONST_81  C11  N10  C09  C08   180.00   0.0  0
 6AL  CONST_85  O20  C09  N10  C11     0.00   0.0  0
 6AL  Var_01    N10  C09  C08  C21   155.69  30.0  3
 6AL  Var_02    C30  C26  O25  C24   179.56  30.0  2
 6AL  Var_03    C23  C22  C21  C05    90.86  30.0  2
 6AL  Var_04    O18  C16  C15  C14   178.82  30.0  2
 6AL  Var_05    H17  C29  C28  C27  -120.79  30.0  2
 6AL  Var_06    H21  C32  C31  C30   119.87  30.0  2
 6AL  Var_07    H30  C43  C42  C36   -36.96  30.0  2
 6AL  Var_08    H24  C38  C37  C36   111.50  30.0  2
 6AL  Var_09    H27  C40  N39  C37    79.02  30.0  2
 6AL  Var_10    C24  C23  C22  C21  -176.93  30.0  3
 6AL  Var_11    C23  C24  O25  C26  -178.63  30.0  1
 6AL  Var_12    O25  C24  C23  C22   179.12  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
 6AL  plan-1  C35  0.020
 6AL  plan-1  C36  0.020
 6AL  plan-1  C37  0.020
 6AL  plan-1  C38  0.020
 6AL  plan-1  N39  0.020
 6AL  plan-1  C40  0.020
 6AL  plan-1  N41  0.020
 6AL  plan-1  C42  0.020
 6AL  plan-1  C43  0.020
 6AL  plan-2  C13  0.020
 6AL  plan-2  C15  0.020
 6AL  plan-2  N10  0.020
 6AL  plan-2  C11  0.020
 6AL  plan-2  C12  0.020
 6AL  plan-2  C14  0.020
 6AL  plan-2  C16  0.020
 6AL  plan-2  C19  0.020
 6AL  plan-2  H1   0.020
 6AL  plan-2  H10  0.020
 6AL  plan-2  H11  0.020
 6AL  plan-2  H13  0.020
 6AL  plan-3  C26  0.020
 6AL  plan-3  C28  0.020
 6AL  plan-3  O25  0.020
 6AL  plan-3  C27  0.020
 6AL  plan-3  C29  0.020
 6AL  plan-3  C30  0.020
 6AL  plan-3  C31  0.020
 6AL  plan-3  C32  0.020
 6AL  plan-3  C33  0.020
 6AL  plan-3  CL2  0.020
 6AL  plan-3  H16  0.020
 6AL  plan-3  H20  0.020
 6AL  plan-4  C21  0.020
 6AL  plan-4  C22  0.020
 6AL  plan-4  C02  0.020
 6AL  plan-4  C03  0.020
 6AL  plan-4  C04  0.020
 6AL  plan-4  C05  0.020
 6AL  plan-4  C06  0.020
 6AL  plan-4  N07  0.020
 6AL  plan-4  C08  0.020
 6AL  plan-4  C09  0.020
 6AL  plan-4  C35  0.020
 6AL  plan-4  C36  0.020
 6AL  plan-4  H6   0.020
 6AL  plan-4  H7   0.020
 6AL  plan-4  H8   0.020
 6AL  plan-4  CL   0.020
 6AL  plan-5  C08  0.020
 6AL  plan-5  C09  0.020
 6AL  plan-5  N10  0.020
 6AL  plan-5  C11  0.020
 6AL  plan-5  O20  0.020
 6AL  plan-5  H9   0.020
 6AL  plan-6  C15  0.020
 6AL  plan-6  C16  0.020
 6AL  plan-6  O17  0.020
 6AL  plan-6  O18  0.020

