# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:30:21 2022
#   Inital geometry file: a 179 line input string
#   Ligand name: (2S)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(C(=O)c2cccc(F)c12)c3cccc(c3C)c4c(F)cc(C(N)=O)c5[nH]c6C[C@H](CCc6c45)C(C)(C)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
 73T  73T  (2S)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide  ligand  72  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_73T
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
 73T  C13  C  CH2   0  -0.510  -1.6155  -1.3012  -0.7754
 73T  C18  C  CR6   0   0.008  -0.4544   1.6986  -1.3847
 73T  C15  C  C     0   0.524  -5.4582   3.2292   1.1956
 73T  C19  C  CR16  0  -0.260  -0.3839   1.7771  -2.7716
 73T  C20  C  CR16  0  -0.280   0.7587   1.3809  -3.4474
 73T  C21  C  CR16  0  -0.255   1.8388   0.9007  -2.7271
 73T  C22  C  CR6   0   0.293   1.7675   0.8341  -1.3461
 73T  C23  C  CR6   0   0.088   0.6349   1.2312  -0.6401
 73T  C11  C  CH1   0  -0.248  -3.0372  -3.0557   0.3919
 73T  C12  C  CH2   0  -0.461  -2.2457  -2.6910  -0.8708
 73T  C34  C  CR16  0  -0.291   4.4715  -2.9160   0.1123
 73T  C33  C  CR16  0  -0.245   5.6662  -3.4077   0.5898
 73T  C1   C  CR56  0   0.322  -3.8486   1.5183   0.3437
 73T  C2   C  CR56  0   0.105  -2.6336   1.1128  -0.2687
 73T  C3   C  CR6   0  -0.298  -1.7219   2.0756  -0.7174
 73T  C4   C  CR6   0   0.553  -2.0737   3.3958  -0.5293
 73T  C5   C  CR16  0  -0.517  -3.2558   3.8043   0.0720
 73T  C6   C  CR6   0  -0.070  -4.1751   2.8672   0.5316
 73T  N7   N  NR15  0  -0.747  -4.5265   0.3852   0.6741
 73T  C8   C  CR5   0   0.349  -3.7976  -0.7098   0.3042
 73T  C9   C  CR5   0  -0.075  -2.6266  -0.3172  -0.2807
 73T  C10  C  CH2   0  -0.535  -4.2370  -2.1113   0.5355
 73T  C14  C  CT    0   0.232  -3.4296  -4.5503   0.4594
 73T  O16  O  O     0  -0.494  -6.2725   2.3591   1.4934
 73T  N17  N  NH2   0  -0.825  -5.6811   4.5236   1.4562
 73T  O24  O  OH1   0  -0.680  -2.2547  -5.3310   0.6540
 73T  N25  N  NR6   0  -0.710   2.9029   0.3102  -0.6481
 73T  C26  C  CR6   0   0.735   3.8048   1.2339  -0.1379
 73T  N27  N  NR6   0  -0.617   4.9032   0.7370   0.5153
 73T  C28  C  CR66  0   0.263   5.1945  -0.6205   0.5244
 73T  C29  C  CR66  0  -0.121   4.2413  -1.5425   0.0739
 73T  C30  C  CR6   0   0.582   2.9912  -1.0614  -0.5128
 73T  C31  C  CR6   0   0.520   6.4155  -1.1576   0.9532
 73T  C32  C  CR16  0  -0.396   6.6456  -2.5133   1.0022
 73T  F35  F  F     0  -0.306   7.4283  -0.3553   1.3101
 73T  O36  O  O     0  -0.465   3.5914   2.4202  -0.2591
 73T  O37  O  O     0  -0.417   2.0995  -1.7859  -0.8971
 73T  F38  F  F     0  -0.313  -1.2204   4.3509  -0.9486
 73T  C39  C  CH3   0  -0.679  -4.2969  -4.8249   1.6830
 73T  C40  C  CH3   0  -0.691  -4.1528  -5.0173  -0.8029
 73T  C41  C  CH3   0  -0.757   0.5912   1.1952   0.8584
 73T  C42  C  CH3   0  -0.539   5.7048   1.7072   1.2634
 73T  H50  H  HCH2  0   0.239  -0.7496  -1.3332  -0.1068
 73T  H51  H  HCH2  0   0.241  -1.2214  -1.0084  -1.7508
 73T  H54  H  HCR6  0   0.255  -1.2417   2.1371  -3.3257
 73T  H55  H  HCR6  0   0.263   0.8055   1.4403  -4.5263
 73T  H56  H  HCR6  0   0.264   2.7402   0.5791  -3.2330
 73T  H47  H  HCH1  0   0.234  -2.3814  -2.8796   1.2548
 73T  H49  H  HCH2  0   0.231  -2.9103  -2.7220  -1.7397
 73T  H48  H  HCH2  0   0.225  -1.4531  -3.4193  -1.0611
 73T  H59  H  HCR6  0   0.279   5.8538  -4.4711   0.6268
 73T  H43  H  HCR6  0   0.264  -3.4289   4.8688   0.1596
 73T  H44  H  HNR5  0   0.408  -5.4278   0.3802   1.1227
 73T  H46  H  HCH2  0   0.253  -5.0277  -2.3722  -0.1776
 73T  H45  H  HCH2  0   0.265  -4.6807  -2.1966   1.5301
 73T  H53  H  HNH2  0   0.419  -5.0251   5.2568   1.2575
 73T  H52  H  HNH2  0   0.408  -6.5413   4.7948   1.9032
 73T  H57  H  HOH1  0   0.440  -1.7153  -5.2839  -0.1416
 73T  H58  H  HCR6  0   0.297   7.6084  -2.8634   1.3511
 73T  H61  H  HCH3  0   0.233  -5.2878  -4.3850   1.5758
 73T  H62  H  HCH3  0   0.238  -4.4308  -5.8995   1.8169
 73T  H63  H  HCH3  0   0.231  -3.8473  -4.4231   2.5935
 73T  H64  H  HCH3  0   0.227  -5.0256  -4.4027  -1.0262
 73T  H65  H  HCH3  0   0.233  -3.5027  -4.9863  -1.6799
 73T  H66  H  HCH3  0   0.238  -4.4966  -6.0466  -0.6865
 73T  H68  H  HCH3  0   0.264   0.8677   2.1680   1.2711
 73T  H69  H  HCH3  0   0.261  -0.4051   0.9588   1.2276
 73T  H67  H  HCH3  0   0.246   1.2745   0.4600   1.2779
 73T  H70  H  HCH3  0   0.275   5.1131   2.6017   1.4146
 73T  H71  H  HCH3  0   0.263   5.9536   1.3044   2.2397
 73T  H72  H  HCH3  0   0.261   6.6112   1.9819   0.7297
 73T  H60  H  HCR6  0   0.275   3.7031  -3.5871  -0.2450

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
 73T  C40  C14  single    1.528  0.020  1.528
 73T  C33  C32  aromatic  1.389  0.020  1.389
 73T  C33  C34  aromatic  1.377  0.020  1.377
 73T  O24  C14  single    1.424  0.020  1.424
 73T  C32  C31  aromatic  1.376  0.020  1.376
 73T  C14  C39  single    1.525  0.020  1.525
 73T  C14  C11  single    1.547  0.020  1.547
 73T  C34  C29  aromatic  1.393  0.020  1.393
 73T  C12  C11  single    1.534  0.020  1.534
 73T  C12  C13  single    1.529  0.020  1.529
 73T  C11  C10  single    1.534  0.020  1.534
 73T  C31  F35  single    1.340  0.020  1.340
 73T  C31  C28  aromatic  1.401  0.020  1.401
 73T  C29  C30  single    1.462  0.020  1.462
 73T  C29  C28  aromatic  1.401  0.020  1.401
 73T  O37  C30  double    1.211  0.020  1.211
 73T  C10  C8   single    1.487  0.020  1.487
 73T  C30  N25  single    1.381  0.020  1.381
 73T  C28  N27  single    1.388  0.020  1.388
 73T  C13  C9   single    1.495  0.020  1.495
 73T  C8   C9   aromatic  1.367  0.020  1.367
 73T  C8   N7   aromatic  1.366  0.020  1.366
 73T  C9   C2   aromatic  1.430  0.020  1.430
 73T  N25  C22  single    1.432  0.020  1.432
 73T  N25  C26  single    1.388  0.020  1.388
 73T  N7   C1   aromatic  1.361  0.020  1.361
 73T  N27  C26  single    1.371  0.020  1.371
 73T  N27  C42  single    1.464  0.020  1.464
 73T  C41  C23  single    1.500  0.020  1.500
 73T  C2   C1   aromatic  1.420  0.020  1.420
 73T  C2   C3   aromatic  1.400  0.020  1.400
 73T  C22  C23  aromatic  1.392  0.020  1.392
 73T  C22  C21  aromatic  1.385  0.020  1.385
 73T  C26  O36  double    1.211  0.020  1.211
 73T  C23  C18  aromatic  1.400  0.020  1.400
 73T  C1   C6   aromatic  1.401  0.020  1.401
 73T  C21  C20  aromatic  1.384  0.020  1.384
 73T  C18  C3   single    1.481  0.020  1.481
 73T  C18  C19  aromatic  1.391  0.020  1.391
 73T  O16  C15  double    1.228  0.020  1.228
 73T  C3   C4   aromatic  1.379  0.020  1.379
 73T  C6   C15  single    1.489  0.020  1.489
 73T  C6   C5   aromatic  1.391  0.020  1.391
 73T  C15  N17  single    1.339  0.020  1.339
 73T  C20  C19  aromatic  1.385  0.020  1.385
 73T  C4   C5   aromatic  1.388  0.020  1.388
 73T  C4   F38  single    1.348  0.020  1.348
 73T  C13  H50  single    0.970  0.020  1.090
 73T  C13  H51  single    0.970  0.020  1.090
 73T  C19  H54  single    0.930  0.020  1.080
 73T  C20  H55  single    0.930  0.020  1.080
 73T  C21  H56  single    0.930  0.020  1.080
 73T  C11  H47  single    0.970  0.020  1.090
 73T  C12  H49  single    0.970  0.020  1.090
 73T  C12  H48  single    0.970  0.020  1.090
 73T  C34  H60  single    0.930  0.020  1.080
 73T  C33  H59  single    0.930  0.020  1.080
 73T  C5   H43  single    0.930  0.020  1.080
 73T  N7   H44  single    0.860  0.020  1.020
 73T  C10  H46  single    0.970  0.020  1.090
 73T  C10  H45  single    0.970  0.020  1.090
 73T  N17  H53  single    0.860  0.020  1.020
 73T  N17  H52  single    0.860  0.020  1.020
 73T  O24  H57  single    0.850  0.020  0.980
 73T  C32  H58  single    0.930  0.020  1.080
 73T  C39  H61  single    0.970  0.020  1.090
 73T  C39  H62  single    0.970  0.020  1.090
 73T  C39  H63  single    0.970  0.020  1.090
 73T  C40  H64  single    0.970  0.020  1.090
 73T  C40  H65  single    0.970  0.020  1.090
 73T  C40  H66  single    0.970  0.020  1.090
 73T  C41  H68  single    0.970  0.020  1.090
 73T  C41  H69  single    0.970  0.020  1.090
 73T  C41  H67  single    0.970  0.020  1.090
 73T  C42  H70  single    0.970  0.020  1.090
 73T  C42  H71  single    0.970  0.020  1.090
 73T  C42  H72  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
 73T  H51  C13  H50  105.54  3.000
 73T  H51  C13  C9   111.29  3.000
 73T  H50  C13  C9   110.62  3.000
 73T  H51  C13  C12  109.68  3.000
 73T  H50  C13  C12  109.73  3.000
 73T  C9   C13  C12  109.88  3.000
 73T  C3   C18  C23  120.75  3.000
 73T  C3   C18  C19  118.57  3.000
 73T  C23  C18  C19  120.65  3.000
 73T  N17  C15  O16  121.82  3.000
 73T  N17  C15  C6   117.72  3.000
 73T  O16  C15  C6   120.46  3.000
 73T  H54  C19  C20  119.92  3.000
 73T  H54  C19  C18  119.27  3.000
 73T  C20  C19  C18  120.80  3.000
 73T  H55  C20  C21  120.29  3.000
 73T  H55  C20  C19  120.44  3.000
 73T  C21  C20  C19  119.27  3.000
 73T  H56  C21  C22  119.65  3.000
 73T  H56  C21  C20  120.64  3.000
 73T  C22  C21  C20  119.71  3.000
 73T  N25  C22  C23  120.14  3.000
 73T  C23  C22  C21  122.27  3.000
 73T  N25  C22  C21  117.58  3.000
 73T  C41  C23  C22  121.56  3.000
 73T  C22  C23  C18  117.29  3.000
 73T  C41  C23  C18  121.12  3.000
 73T  H47  C11  C14  105.79  3.000
 73T  H47  C11  C10  107.16  3.000
 73T  C14  C11  C10  113.11  3.000
 73T  H47  C11  C12  107.49  3.000
 73T  C10  C11  C12  109.53  3.000
 73T  C14  C11  C12  113.36  3.000
 73T  H48  C12  H49  106.45  3.000
 73T  H48  C12  C11  111.04  3.000
 73T  H49  C12  C11  109.48  3.000
 73T  H48  C12  C13  108.52  3.000
 73T  H49  C12  C13  109.00  3.000
 73T  C11  C12  C13  112.17  3.000
 73T  H60  C34  C29  119.05  3.000
 73T  H60  C34  C33  120.63  3.000
 73T  C29  C34  C33  120.32  3.000
 73T  H59  C33  C32  120.07  3.000
 73T  H59  C33  C34  120.92  3.000
 73T  C32  C33  C34  118.99  3.000
 73T  N7   C1   C6   130.78  3.000
 73T  C6   C1   C2   122.17  3.000
 73T  N7   C1   C2   107.04  3.000
 73T  C9   C2   C3   133.00  3.000
 73T  C3   C2   C1   119.94  3.000
 73T  C9   C2   C1   107.06  3.000
 73T  C4   C3   C2   116.65  3.000
 73T  C4   C3   C18  121.56  3.000
 73T  C2   C3   C18  121.78  3.000
 73T  F38  C4   C5   117.74  3.000
 73T  F38  C4   C3   118.33  3.000
 73T  C5   C4   C3   123.93  3.000
 73T  H43  C5   C6   122.03  3.000
 73T  H43  C5   C4   117.45  3.000
 73T  C6   C5   C4   120.52  3.000
 73T  C5   C6   C1   116.77  3.000
 73T  C5   C6   C15  123.57  3.000
 73T  C1   C6   C15  119.65  3.000
 73T  H44  N7   C8   126.45  3.000
 73T  H44  N7   C1   123.93  3.000
 73T  C8   N7   C1   109.62  3.000
 73T  C10  C8   C9   126.20  3.000
 73T  C9   C8   N7   110.05  3.000
 73T  C10  C8   N7   123.75  3.000
 73T  C8   C9   C2   106.23  3.000
 73T  C2   C9   C13  131.62  3.000
 73T  C8   C9   C13  122.15  3.000
 73T  H45  C10  H46  106.31  3.000
 73T  H45  C10  C8   109.59  3.000
 73T  H46  C10  C8   109.65  3.000
 73T  H45  C10  C11  110.78  3.000
 73T  H46  C10  C11  110.90  3.000
 73T  C8   C10  C11  109.55  3.000
 73T  C40  C14  C39  109.80  3.000
 73T  C39  C14  O24  105.12  3.000
 73T  C40  C14  O24  109.63  3.000
 73T  C39  C14  C11  110.69  3.000
 73T  O24  C14  C11  109.05  3.000
 73T  C40  C14  C11  112.30  3.000
 73T  H52  N17  H53  116.71  3.000
 73T  H52  N17  C15  119.28  3.000
 73T  H53  N17  C15  123.98  3.000
 73T  H57  O24  C14  108.82  3.000
 73T  C30  N25  C26  125.68  3.000
 73T  C26  N25  C22  116.79  3.000
 73T  C30  N25  C22  117.50  3.000
 73T  O36  C26  N27  122.94  3.000
 73T  O36  C26  N25  120.02  3.000
 73T  N27  C26  N25  117.03  3.000
 73T  C42  N27  C28  121.98  3.000
 73T  C42  N27  C26  116.22  3.000
 73T  C28  N27  C26  121.70  3.000
 73T  C31  C28  C29  116.05  3.000
 73T  C29  C28  N27  119.91  3.000
 73T  C31  C28  N27  124.03  3.000
 73T  C30  C29  C28  119.62  3.000
 73T  C28  C29  C34  121.85  3.000
 73T  C30  C29  C34  118.47  3.000
 73T  O37  C30  C29  124.03  3.000
 73T  O37  C30  N25  121.05  3.000
 73T  C29  C30  N25  114.88  3.000
 73T  F35  C31  C32  116.99  3.000
 73T  F35  C31  C28  120.70  3.000
 73T  C32  C31  C28  122.30  3.000
 73T  H58  C32  C31  118.62  3.000
 73T  H58  C32  C33  120.98  3.000
 73T  C31  C32  C33  120.39  3.000
 73T  H63  C39  H62  108.09  3.000
 73T  H63  C39  H61  107.94  3.000
 73T  H62  C39  H61  107.34  3.000
 73T  H63  C39  C14  111.64  3.000
 73T  H62  C39  C14  110.22  3.000
 73T  H61  C39  C14  111.45  3.000
 73T  H66  C40  H65  107.46  3.000
 73T  H66  C40  H64  107.53  3.000
 73T  H65  C40  H64  107.22  3.000
 73T  H66  C40  C14  110.44  3.000
 73T  H65  C40  C14  111.90  3.000
 73T  H64  C40  C14  112.07  3.000
 73T  H67  C41  H69  107.29  3.000
 73T  H67  C41  H68  107.29  3.000
 73T  H69  C41  H68  107.28  3.000
 73T  H67  C41  C23  112.54  3.000
 73T  H69  C41  C23  111.76  3.000
 73T  H68  C41  C23  110.42  3.000
 73T  H72  C42  H71  110.14  3.000
 73T  H72  C42  H70  108.38  3.000
 73T  H71  C42  H70  107.83  3.000
 73T  H72  C42  N27  111.91  3.000
 73T  H71  C42  N27  109.83  3.000
 73T  H70  C42  N27  108.64  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
 73T  CONST_01  C21  C22  C23  C18    0.00   0.0  0
 73T  CONST_02  C9   C2   C3   C18    0.00   0.0  0
 73T  CONST_03  C1   C2   C3   C18  180.00   0.0  0
 73T  CONST_04  C5   C4   C3   C18  180.00   0.0  0
 73T  CONST_05  C21  C20  C19  C18    0.00   0.0  0
 73T  CONST_06  C22  C23  C18  C19    0.00   0.0  0
 73T  CONST_09  C22  C21  C20  C19    0.00   0.0  0
 73T  CONST_10  C23  C22  C21  C20    0.00   0.0  0
 73T  CONST_11  C23  C18  C19  C20    0.00   0.0  0
 73T  CONST_12  C3   C18  C19  C20  180.00   0.0  0
 73T  CONST_13  C3   C18  C23  C22  180.00   0.0  0
 73T  CONST_16  C31  C32  C33  C34    0.00   0.0  0
 73T  CONST_17  C31  C28  C29  C34    0.00   0.0  0
 73T  CONST_18  C28  C31  C32  C33    0.00   0.0  0
 73T  CONST_19  C28  C29  C34  C33    0.00   0.0  0
 73T  CONST_20  C9   C8   N7   C1     0.00   0.0  0
 73T  CONST_21  C8   C9   C2   C1     0.00   0.0  0
 73T  CONST_22  C4   C3   C2   C1     0.00   0.0  0
 73T  CONST_23  C4   C5   C6   C1     0.00   0.0  0
 73T  CONST_24  N7   C8   C9   C2     0.00   0.0  0
 73T  CONST_25  C8   N7   C1   C2     0.00   0.0  0
 73T  CONST_26  C5   C6   C1   C2     0.00   0.0  0
 73T  CONST_27  C5   C4   C3   C2     0.00   0.0  0
 73T  CONST_28  C8   C9   C2   C3   180.00   0.0  0
 73T  CONST_29  N7   C1   C2   C3   180.00   0.0  0
 73T  CONST_30  C6   C1   C2   C3     0.00   0.0  0
 73T  CONST_31  C6   C5   C4   C3     0.00   0.0  0
 73T  CONST_32  C9   C2   C3   C4   180.00   0.0  0
 73T  CONST_33  N7   C1   C6   C5   180.00   0.0  0
 73T  CONST_34  C8   N7   C1   C6   180.00   0.0  0
 73T  CONST_35  C9   C2   C1   C6   180.00   0.0  0
 73T  CONST_36  C9   C2   C1   N7     0.00   0.0  0
 73T  CONST_37  C32  C33  C34  C29    0.00   0.0  0
 73T  CONST_38  C32  C31  C28  C29    0.00   0.0  0
 73T  CONST_39  N25  C22  C23  C18  180.00   0.0  0
 73T  CONST_40  N25  C22  C21  C20  180.00   0.0  0
 73T  CONST_41  N27  C26  N25  C22  180.00   0.0  0
 73T  CONST_42  C28  N27  C26  N25    0.00   0.0  0
 73T  CONST_43  C30  N25  C26  N27    0.00   0.0  0
 73T  CONST_44  F38  C4   C3   C18    0.00   0.0  0
 73T  CONST_45  N7   C1   C6   C15    0.00   0.0  0
 73T  CONST_46  C2   C1   C6   C15  180.00   0.0  0
 73T  CONST_47  C4   C5   C6   C15  180.00   0.0  0
 73T  CONST_48  C41  C23  C18  C19  180.00   0.0  0
 73T  CONST_49  C41  C23  C22  C21  180.00   0.0  0
 73T  CONST_50  F35  C31  C32  C33  180.00   0.0  0
 73T  CONST_51  F38  C4   C3   C2   180.00   0.0  0
 73T  CONST_52  C41  C23  C18  C3     0.00   0.0  0
 73T  CONST_53  F38  C4   C5   C6   180.00   0.0  0
 73T  CONST_54  C41  C23  C22  N25    0.00   0.0  0
 73T  CONST_55  F35  C31  C28  N27    0.00   0.0  0
 73T  CONST_56  F35  C31  C28  C29  180.00   0.0  0
 73T  CONST_57  O36  C26  N25  C22    0.00   0.0  0
 73T  CONST_58  C42  N27  C26  N25  180.00   0.0  0
 73T  CONST_59  O36  C26  N27  C28  180.00   0.0  0
 73T  CONST_60  O36  C26  N25  C30  180.00   0.0  0
 73T  CONST_61  H55  C20  C19  C18  180.00   0.0  0
 73T  CONST_62  H56  C21  C20  C19  180.00   0.0  0
 73T  CONST_63  H54  C19  C20  C21  180.00   0.0  0
 73T  CONST_64  H58  C32  C33  C34  180.00   0.0  0
 73T  CONST_65  H43  C5   C6   C1   180.00   0.0  0
 73T  CONST_66  H44  N7   C1   C2   180.00   0.0  0
 73T  CONST_67  H60  C34  C29  C28  180.00   0.0  0
 73T  CONST_68  H59  C33  C34  C29  180.00   0.0  0
 73T  CONST_69  C42  N27  C26  O36    0.00   0.0  0
 73T  CONST_70  H53  N17  C15  C6     0.00   0.0  0
 73T  CONST_71  H52  N17  C15  C6   180.00   0.0  0
 73T  Var_01    C30  N25  C22  C21  -84.78  30.0  2
 73T  Var_02    C9   C13  C12  C11  -47.07  30.0  1
 73T  Var_03    C9   C8   C10  C11   15.94  30.0  1
 73T  Var_04    C8   C9   C13  C12   15.14  30.0  1
 73T  Var_05    O16  C15  C6   C1    -5.16  30.0  2
 73T  Var_06    H68  C41  C23  C18  -84.29  30.0  2
 73T  Var_07    H70  C42  N27  C26   17.30  30.0  3
 73T  Var_08    H64  C40  C14  C11  -54.90  30.0  3
 73T  Var_09    H61  C39  C14  C11   70.35  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 73T  chir_01  C11  C14  C12  C10  negativ

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
 73T  plan-1  C18  0.020
 73T  plan-1  C19  0.020
 73T  plan-1  C20  0.020
 73T  plan-1  C21  0.020
 73T  plan-1  C22  0.020
 73T  plan-1  C23  0.020
 73T  plan-1  C3   0.020
 73T  plan-1  N25  0.020
 73T  plan-1  C41  0.020
 73T  plan-1  H54  0.020
 73T  plan-1  H55  0.020
 73T  plan-1  H56  0.020
 73T  plan-2  C22  0.020
 73T  plan-2  C34  0.020
 73T  plan-2  C33  0.020
 73T  plan-2  N25  0.020
 73T  plan-2  C26  0.020
 73T  plan-2  N27  0.020
 73T  plan-2  C28  0.020
 73T  plan-2  C29  0.020
 73T  plan-2  C30  0.020
 73T  plan-2  C31  0.020
 73T  plan-2  C32  0.020
 73T  plan-2  F35  0.020
 73T  plan-2  O36  0.020
 73T  plan-2  O37  0.020
 73T  plan-2  C42  0.020
 73T  plan-2  H59  0.020
 73T  plan-2  H58  0.020
 73T  plan-2  H60  0.020
 73T  plan-3  C13  0.020
 73T  plan-3  C18  0.020
 73T  plan-3  C15  0.020
 73T  plan-3  C1   0.020
 73T  plan-3  C2   0.020
 73T  plan-3  C3   0.020
 73T  plan-3  C4   0.020
 73T  plan-3  C5   0.020
 73T  plan-3  C6   0.020
 73T  plan-3  N7   0.020
 73T  plan-3  C8   0.020
 73T  plan-3  C9   0.020
 73T  plan-3  C10  0.020
 73T  plan-3  F38  0.020
 73T  plan-3  H43  0.020
 73T  plan-3  H44  0.020
 73T  plan-4  C15  0.020
 73T  plan-4  C6   0.020
 73T  plan-4  O16  0.020
 73T  plan-4  N17  0.020
 73T  plan-4  H53  0.020
 73T  plan-4  H52  0.020

