# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 16:55:53 2021
#   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  75  43  .  2021-08-05  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   CR16  0  -0.231  13.2908  -12.3714  18.5069
 6AL  C15  C   CR6   0  -0.073  15.1756  -11.9010  19.9099
 6AL  C21  C   CR5   0   0.058  10.6195  -10.4911  24.9681
 6AL  C22  C   CH2   0  -0.553  11.1704   -9.1465  25.3189
 6AL  C24  C   CH2   0  -0.177  11.7988   -9.7275  27.6954
 6AL  C26  C   CR6   0   0.432  12.6628  -10.0826  29.8828
 6AL  C28  C   CR6   0   0.219  11.3112  -10.9702  31.6837
 6AL  C02  C   CR6   0  -0.209   7.4171  -12.8033  26.2927
 6AL  C03  C   CR16  0  -0.204   7.5608  -11.5577  26.9276
 6AL  C04  C   CR16  0  -0.394   8.5736  -10.7006  26.5622
 6AL  C05  C   CR56  0   0.083   9.4635  -11.0952  25.5560
 6AL  C06  C   CR56  0   0.276   9.2795  -12.3467  24.9406
 6AL  N07  N   NR15  0  -0.769  10.2511  -12.4939  24.0018
 6AL  C08  C   CR5   0   0.134  11.0737  -11.3854  24.0299
 6AL  C09  C   C     0   0.506  12.1965  -11.2204  23.0935
 6AL  N10  N   NH1   0  -0.765  12.0631  -11.9227  21.9321
 6AL  C11  C   CR6   0   0.414  12.9663  -11.9765  20.8654
 6AL  C12  C   CR16  0  -0.330  12.4507  -12.2653  19.6017
 6AL  C14  C   CR16  0  -0.278  14.6554  -12.1843  18.6507
 6AL  C16  C   C     0   0.540  16.6456  -11.7200  20.0345
 6AL  O17  O   OH1   0  -0.593  17.0354  -11.4559  21.2730
 6AL  O18  O   O     0  -0.437  17.4104  -11.8049  19.1041
 6AL  C19  C   CR16  0  -0.325  14.3390  -11.8003  21.0192
 6AL  O20  O   O     0  -0.447  13.1470  -10.5024  23.3477
 6AL  C23  C   CH2   0  -0.457  12.2851   -9.1871  26.3681
 6AL  O25  O   O2    0  -0.475  12.8755   -9.6769  28.6173
 6AL  C27  C   CR16  0  -0.467  11.4514  -10.5763  30.3537
 6AL  C29  C   CH3   0  -0.722   9.9948  -11.4928  32.1736
 6AL  C30  C   CR16  0  -0.442  13.7491   -9.9854  30.7512
 6AL  C31  C   CR6   0   0.210  13.6443  -10.3679  32.0794
 6AL  C32  C   CH3   0  -0.723  14.8217  -10.2468  32.9986
 6AL  C33  C   CR6   0  -0.217  12.4140  -10.8583  32.5217
 6AL  CL2  CL  CL    0  -0.138  12.2577  -11.3456  34.1856
 6AL  C35  C   CR6   0   0.136   8.2589  -13.2435  25.2844
 6AL  C36  C   CR5   0  -0.227   8.1253  -14.5234  24.5899
 6AL  C37  C   CR5   0   0.442   8.2738  -15.7917  25.1208
 6AL  C38  C   CH3   0  -0.749   8.6046  -16.2339  26.4984
 6AL  N39  N   NR5   0  -0.322   8.0560  -16.6455  24.1059
 6AL  C40  C   CH3   0  -0.526   8.1021  -18.0865  24.1676
 6AL  N41  N   N     0  -0.310   7.7790  -16.0232  22.9564
 6AL  C42  C   CR5   0   0.257   7.8167  -14.7330  23.2269
 6AL  C43  C   CH3   0  -0.747   7.5203  -13.7085  22.1868
 6AL  H1   H   HCR6  0   0.271  12.8736  -12.5977  17.5352
 6AL  H2   H   HCH2  0   0.263  11.5575   -8.6540  24.4270
 6AL  H3   H   HCH2  0   0.247  10.3553   -8.5138  25.6822
 6AL  H4   H   HCH2  0   0.218  10.9586   -9.1247  28.0619
 6AL  H5   H   HCH2  0   0.226  11.4460  -10.7595  27.5876
 6AL  H6   H   HCR6  0   0.275   6.8634  -11.2744  27.7036
 6AL  H7   H   HCR6  0   0.256   8.6703   -9.7421  27.0563
 6AL  H8   H   HNR5  0   0.416  10.4915  -13.3809  23.5852
 6AL  H9   H   HNH1  0   0.410  11.1461  -12.2900  21.7256
 6AL  H10  H   HCR6  0   0.280  11.3837  -12.4060  19.4751
 6AL  H11  H   HCR6  0   0.268  15.3093  -12.2606  17.7932
 6AL  H12  H   HOH1  0   0.489  17.9988  -11.3589  21.3039
 6AL  H13  H   HCR6  0   0.285  14.7538  -11.5977  21.9926
 6AL  H14  H   HCH2  0   0.243  13.1116   -9.7953  25.9964
 6AL  H15  H   HCH2  0   0.242  12.6640   -8.1717  26.5091
 6AL  H16  H   HCR6  0   0.268  10.5904  -10.6645  29.7046
 6AL  H17  H   HCH3  0   0.252  10.0840  -12.5137  32.5474
 6AL  H18  H   HCH3  0   0.252   9.6054  -10.8855  32.9917
 6AL  H19  H   HCH3  0   0.250   9.2558  -11.4905  31.3749
 6AL  H20  H   HCR6  0   0.261  14.6909   -9.6008  30.3786
 6AL  H21  H   HCH3  0   0.251  14.6064   -9.5789  33.8339
 6AL  H22  H   HCH3  0   0.251  15.0977  -11.2127  33.4236
 6AL  H23  H   HCH3  0   0.252  15.6869   -9.8522  32.4694
 6AL  H24  H   HCH3  0   0.258   9.4196  -16.9592  26.5063
 6AL  H25  H   HCH3  0   0.261   8.9141  -15.3832  27.1027
 6AL  H26  H   HCH3  0   0.261   7.7460  -16.6947  26.9901
 6AL  H27  H   HCH3  0   0.272   7.8619  -18.4773  23.1841
 6AL  H28  H   HCH3  0   0.256   9.0943  -18.4348  24.4525
 6AL  H29  H   HCH3  0   0.257   7.3768  -18.4675  24.8850
 6AL  H30  H   HCH3  0   0.252   7.3598  -14.1784  21.2179
 6AL  H31  H   HCH3  0   0.249   6.6240  -13.1391  22.4381
 6AL  H32  H   HCH3  0   0.235   8.3334  -12.9883  22.0806
 6AL  CL   CL  CL    0  -0.126   6.0960  -13.8094  26.7901

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  1.385  0.020  1.385
 6AL  C13  C12  aromatic  1.384  0.020  1.384
 6AL  C14  C15  aromatic  1.392  0.020  1.392
 6AL  O18  C16  double    1.207  0.020  1.207
 6AL  C12  C11  aromatic  1.395  0.020  1.395
 6AL  C15  C16  single    1.486  0.020  1.486
 6AL  C15  C19  aromatic  1.393  0.020  1.393
 6AL  C16  O17  single    1.325  0.020  1.325
 6AL  C11  C19  aromatic  1.392  0.020  1.392
 6AL  C11  N10  single    1.399  0.020  1.399
 6AL  N10  C09  single    1.364  0.020  1.364
 6AL  C09  O20  double    1.218  0.020  1.218
 6AL  C09  C08  single    1.471  0.020  1.471
 6AL  C43  C42  single    1.490  0.020  1.490
 6AL  N41  C42  aromatic  1.319  0.020  1.319
 6AL  N41  N39  aromatic  1.336  0.020  1.336
 6AL  C42  C36  aromatic  1.413  0.020  1.413
 6AL  C08  N07  aromatic  1.381  0.020  1.381
 6AL  C08  C21  aromatic  1.374  0.020  1.374
 6AL  C40  N39  single    1.443  0.020  1.443
 6AL  N07  C06  aromatic  1.359  0.020  1.359
 6AL  N39  C37  aromatic  1.344  0.020  1.344
 6AL  C36  C37  aromatic  1.383  0.020  1.383
 6AL  C36  C35  single    1.462  0.020  1.462
 6AL  C21  C22  single    1.495  0.020  1.495
 6AL  C21  C05  aromatic  1.431  0.020  1.431
 6AL  C37  C38  single    1.484  0.020  1.484
 6AL  C22  C23  single    1.531  0.020  1.531
 6AL  C06  C35  aromatic  1.401  0.020  1.401
 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    1.513  0.020  1.513
 6AL  C02  C03  aromatic  1.405  0.020  1.405
 6AL  C02  CL   single    1.734  0.020  1.734
 6AL  C04  C03  aromatic  1.376  0.020  1.376
 6AL  C24  O25  single    1.418  0.020  1.418
 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    1.499  0.020  1.499
 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  O17  H12  single    0.850  0.020  0.980
 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  120.12  3.000
 6AL  H1   C13  C12  119.51  3.000
 6AL  C14  C13  C12  120.37  3.000
 6AL  C19  C15  C16  121.23  3.000
 6AL  C19  C15  C14  120.72  3.000
 6AL  C16  C15  C14  118.05  3.000
 6AL  C08  C21  C05  105.84  3.000
 6AL  C05  C21  C22  125.54  3.000
 6AL  C08  C21  C22  128.61  3.000
 6AL  H3   C22  H2   105.97  3.000
 6AL  H3   C22  C23  109.28  3.000
 6AL  H2   C22  C23  108.31  3.000
 6AL  H3   C22  C21  108.88  3.000
 6AL  H2   C22  C21  110.20  3.000
 6AL  C23  C22  C21  113.90  3.000
 6AL  H5   C24  H4   107.68  3.000
 6AL  H5   C24  O25  110.00  3.000
 6AL  H4   C24  O25  110.16  3.000
 6AL  H5   C24  C23  110.69  3.000
 6AL  H4   C24  C23  110.05  3.000
 6AL  O25  C24  C23  108.26  3.000
 6AL  C30  C26  C27  119.51  3.000
 6AL  C27  C26  O25  124.28  3.000
 6AL  C30  C26  O25  116.21  3.000
 6AL  C33  C28  C29  121.88  3.000
 6AL  C29  C28  C27  119.91  3.000
 6AL  C33  C28  C27  118.21  3.000
 6AL  C35  C02  C03  123.25  3.000
 6AL  C03  C02  CL   117.56  3.000
 6AL  C35  C02  CL   119.18  3.000
 6AL  H6   C03  C04  120.14  3.000
 6AL  H6   C03  C02  119.38  3.000
 6AL  C04  C03  C02  120.48  3.000
 6AL  H7   C04  C05  121.38  3.000
 6AL  H7   C04  C03  119.73  3.000
 6AL  C05  C04  C03  118.89  3.000
 6AL  C06  C05  C04  118.82  3.000
 6AL  C04  C05  C21  133.62  3.000
 6AL  C06  C05  C21  107.56  3.000
 6AL  C35  C06  N07  128.37  3.000
 6AL  C35  C06  C05  123.87  3.000
 6AL  N07  C06  C05  107.76  3.000
 6AL  H8   N07  C08  124.90  3.000
 6AL  H8   N07  C06  123.42  3.000
 6AL  C08  N07  C06  108.97  3.000
 6AL  C09  C08  N07  122.13  3.000
 6AL  N07  C08  C21  109.85  3.000
 6AL  C09  C08  C21  127.89  3.000
 6AL  O20  C09  N10  123.89  3.000
 6AL  O20  C09  C08  121.92  3.000
 6AL  N10  C09  C08  114.18  3.000
 6AL  H9   N10  C11  114.63  3.000
 6AL  H9   N10  C09  116.78  3.000
 6AL  C11  N10  C09  127.31  3.000
 6AL  C19  C11  C12  119.38  3.000
 6AL  C19  C11  N10  123.19  3.000
 6AL  C12  C11  N10  117.39  3.000
 6AL  H10  C12  C11  119.78  3.000
 6AL  H10  C12  C13  119.69  3.000
 6AL  C11  C12  C13  120.53  3.000
 6AL  H11  C14  C15  120.40  3.000
 6AL  H11  C14  C13  120.27  3.000
 6AL  C15  C14  C13  119.33  3.000
 6AL  O18  C16  O17  123.23  3.000
 6AL  O17  C16  C15  113.18  3.000
 6AL  O18  C16  C15  123.59  3.000
 6AL  H12  O17  C16  110.02  3.000
 6AL  H13  C19  C11  120.21  3.000
 6AL  H13  C19  C15  120.12  3.000
 6AL  C11  C19  C15  119.67  3.000
 6AL  H15  C23  H14  107.40  3.000
 6AL  H15  C23  C24  109.27  3.000
 6AL  H14  C23  C24  110.06  3.000
 6AL  H15  C23  C22  108.43  3.000
 6AL  H14  C23  C22  109.43  3.000
 6AL  C24  C23  C22  112.11  3.000
 6AL  C26  O25  C24  118.71  3.000
 6AL  H16  C27  C28  117.98  3.000
 6AL  H16  C27  C26  121.28  3.000
 6AL  C28  C27  C26  120.74  3.000
 6AL  H19  C29  H18  107.87  3.000
 6AL  H19  C29  H17  108.00  3.000
 6AL  H18  C29  H17  107.05  3.000
 6AL  H19  C29  C28  110.85  3.000
 6AL  H18  C29  C28  111.39  3.000
 6AL  H17  C29  C28  111.50  3.000
 6AL  H20  C30  C31  119.55  3.000
 6AL  H20  C30  C26  119.20  3.000
 6AL  C31  C30  C26  121.25  3.000
 6AL  C33  C31  C32  121.76  3.000
 6AL  C33  C31  C30  117.84  3.000
 6AL  C32  C31  C30  120.40  3.000
 6AL  H23  C32  H22  108.02  3.000
 6AL  H23  C32  H21  107.90  3.000
 6AL  H22  C32  H21  107.08  3.000
 6AL  H23  C32  C31  110.83  3.000
 6AL  H22  C32  C31  111.48  3.000
 6AL  H21  C32  C31  111.35  3.000
 6AL  CL2  C33  C31  118.70  3.000
 6AL  CL2  C33  C28  118.85  3.000
 6AL  C31  C33  C28  122.45  3.000
 6AL  C36  C35  C06  120.67  3.000
 6AL  C06  C35  C02  114.69  3.000
 6AL  C36  C35  C02  124.63  3.000
 6AL  C42  C36  C37  104.93  3.000
 6AL  C37  C36  C35  127.63  3.000
 6AL  C42  C36  C35  127.43  3.000
 6AL  N39  C37  C38  123.21  3.000
 6AL  C38  C37  C36  130.80  3.000
 6AL  N39  C37  C36  105.98  3.000
 6AL  H26  C38  H25  107.67  3.000
 6AL  H26  C38  H24  107.67  3.000
 6AL  H25  C38  H24  107.65  3.000
 6AL  H26  C38  C37  111.63  3.000
 6AL  H25  C38  C37  110.24  3.000
 6AL  H24  C38  C37  111.80  3.000
 6AL  N41  N39  C40  120.56  3.000
 6AL  C40  N39  C37  126.65  3.000
 6AL  N41  N39  C37  112.79  3.000
 6AL  H29  C40  H28  108.81  3.000
 6AL  H29  C40  H27  108.88  3.000
 6AL  H28  C40  H27  108.87  3.000
 6AL  H29  C40  N39  110.87  3.000
 6AL  H28  C40  N39  111.08  3.000
 6AL  H27  C40  N39  108.29  3.000
 6AL  C42  N41  N39  105.86  3.000
 6AL  C43  C42  N41  121.60  3.000
 6AL  N41  C42  C36  110.43  3.000
 6AL  C43  C42  C36  127.94  3.000
 6AL  H32  C43  H31  106.86  3.000
 6AL  H32  C43  H30  107.94  3.000
 6AL  H31  C43  H30  108.01  3.000
 6AL  H32  C43  C42  111.93  3.000
 6AL  H31  C43  C42  111.19  3.000
 6AL  H30  C43  C42  110.72  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_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_84  H9   N10  C11  C12     0.00   0.0  0
 6AL  CONST_85  O20  C09  N10  C11     0.00   0.0  0
 6AL  CONST_86  H12  O17  C16  C15   180.00   0.0  0
 6AL  Var_01    N10  C09  C08  C21  -151.58  30.0  3
 6AL  Var_02    C30  C26  O25  C24  -178.75  30.0  2
 6AL  Var_03    C23  C22  C21  C05    94.62  30.0  2
 6AL  Var_04    O18  C16  C15  C14     0.03  30.0  2
 6AL  Var_05    H17  C29  C28  C27   119.77  30.0  2
 6AL  Var_06    H21  C32  C31  C30   119.48  30.0  2
 6AL  Var_07    H30  C43  C42  C36   177.68  30.0  2
 6AL  Var_08    H24  C38  C37  C36  -129.82  30.0  2
 6AL  Var_09    H27  C40  N39  C37   178.94  30.0  2
 6AL  Var_10    C24  C23  C22  C21   -62.86  30.0  3
 6AL  Var_11    C23  C24  O25  C26   178.48  30.0  2
 6AL  Var_12    O25  C24  C23  C22  -177.59  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
 6AL  plan-6  H12  0.020

