# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 02:06:26 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCN(CC1)c2nc(NCCC(=O)N(C)C)nc3cc(c(Cl)cc23)c4cc(O)cc5ccccc45
#
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
 91G  91G  N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide  ligand  73  40  .  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_91G
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
 91G  N12   N   NT    0  -0.503  -2.3259  -1.9208  -0.2059
 91G  C13   C   CH2   0  -0.337  -2.1916  -2.8827   0.8891
 91G  C17   C   CH2   0  -0.290  -3.6929  -1.8754  -0.7018
 91G  C24   C   CH2   0  -0.653  -2.9488   4.9671  -0.5395
 91G  C28   C   CH3   0  -0.519  -3.0140   8.7495  -0.7407
 91G  C02   C   CR6   0  -0.121   1.9759  -1.7717   0.0968
 91G  C03   C   CR6   0   0.096   2.5784  -0.5267   0.3727
 91G  C04   C   CR16  0  -0.376   1.7871   0.5956   0.3927
 91G  C05   C   CR66  0   0.293   0.3959   0.5274   0.1652
 91G  C06   C   CR66  0  -0.063  -0.1916  -0.7435  -0.0047
 91G  C07   C   CR16  0  -0.241   0.6235  -1.8820  -0.0920
 91G  N08   N   N     0  -0.528  -0.3132   1.6736   0.0852
 91G  C09   C   CR6   0   0.587  -1.5898   1.5428  -0.2031
 91G  N10   N   N     0  -0.506  -2.2770   0.3755  -0.2962
 91G  C11   C   CR6   0   0.522  -1.6255  -0.7453  -0.1575
 91G  C14   C   CH2   0  -0.311  -2.5979  -4.2677   0.4235
 91G  N15   N   NT    0  -0.463  -3.9486  -4.2359  -0.1012
 91G  C16   C   CH2   0  -0.324  -4.1095  -3.2639  -1.1635
 91G  C18   C   C     0   0.567  -4.9392  -4.9664   0.4642
 91G  C19   C   CH2   0  -0.597  -6.3356  -4.8082  -0.1082
 91G  O21   O   O     0  -0.501  -4.7231  -5.7283   1.3967
 91G  C23   C   CH2   0  -0.217  -1.8062   3.9888  -0.3250
 91G  C25   C   C     0   0.580  -2.4818   6.4087  -0.5159
 91G  N26   N   NT    0  -0.455  -3.4268   7.3624  -0.6562
 91G  C27   C   CH3   0  -0.526  -4.7992   7.0717  -1.0201
 91G  O29   O   O     0  -0.506  -1.2974   6.6848  -0.3693
 91G  C30   C   CR6   0   0.080   4.0333  -0.4136   0.6324
 91G  C31   C   CR16  0  -0.426   4.4671  -0.2991   1.9254
 91G  C32   C   CR6   0   0.387   5.8450  -0.1909   2.2227
 91G  O33   O   OH1   0  -0.632   6.2769  -0.0851   3.4933
 91G  C34   C   CR16  0  -0.436   6.7661  -0.1962   1.2073
 91G  C35   C   CR66  0   0.140   6.3450  -0.3012  -0.1354
 91G  C36   C   CR66  0   0.089   4.9627  -0.4094  -0.4421
 91G  C37   C   CR16  0  -0.331   4.5635  -0.5004  -1.7961
 91G  C38   C   CR16  0  -0.264   5.4903  -0.4905  -2.8024
 91G  C39   C   CR16  0  -0.257   6.8640  -0.3905  -2.4987
 91G  C40   C   CR16  0  -0.323   7.2800  -0.2971  -1.1994
 91G  H1    H   HCH2  0   0.279  -1.1756  -2.9056   1.2727
 91G  H2    H   HCH2  0   0.256  -2.8378  -2.5757   1.7222
 91G  H3    H   HCH2  0   0.232  -4.3844  -1.5158   0.0704
 91G  H4    H   HCH2  0   0.267  -3.7528  -1.1890  -1.5437
 91G  H5    H   HCH3  0   0.227  -7.1165  -6.7595   0.4437
 91G  H6    H   HCH3  0   0.227  -7.4305  -5.5006   1.6366
 91G  H7    H   HCH3  0   0.231  -8.3407  -5.5353   0.1309
 91G  H8    H   HCH2  0   0.281  -3.4358   4.7592  -1.4978
 91G  H9    H   HCH2  0   0.281  -3.7106   4.8114   0.2302
 91G  H10   H   HCH3  0   0.237  -2.7073   9.0244  -1.7530
 91G  H11   H   HCH3  0   0.241  -3.8496   9.3856  -0.4555
 91G  H12   H   HCH3  0   0.251  -2.1876   8.9504  -0.0646
 91G  H13   H   HCR6  0   0.260   2.2331   1.5672   0.5639
 91G  H14   H   HCR6  0   0.295   0.1986  -2.8466  -0.3334
 91G  H15   H   HCH2  0   0.251  -1.9140  -4.6115  -0.3595
 91G  H16   H   HCH2  0   0.274  -2.5392  -4.9665   1.2526
 91G  H17   H   HCH2  0   0.282  -5.1373  -3.2247  -1.5116
 91G  H18   H   HCH2  0   0.252  -3.4916  -3.5634  -2.0160
 91G  H19   H   HCH2  0   0.267  -6.3162  -5.0151  -1.1817
 91G  H20   H   HCH2  0   0.264  -6.6430  -3.7625  -0.0142
 91G  H21   H   HNH1  0   0.396  -3.3145   2.5054  -0.5524
 91G  H22   H   HCH2  0   0.236  -1.0326   4.1320  -1.0826
 91G  H23   H   HCH2  0   0.236  -1.3363   4.1617   0.6459
 91G  H24   H   HCH3  0   0.253  -5.4420   7.8695  -0.6525
 91G  H25   H   HCH3  0   0.241  -4.9320   7.0017  -2.1029
 91G  H26   H   HCH3  0   0.260  -5.1467   6.1464  -0.5697
 91G  H27   H   HCR6  0   0.275   3.7444  -0.2997   2.7340
 91G  H28   H   HOH1  0   0.477   5.5344  -0.0971   4.1073
 91G  H29   H   HCR6  0   0.262   7.8237  -0.1152   1.4300
 91G  H30   H   HCR6  0   0.250   3.5102  -0.5702  -2.0375
 91G  H31   H   HCR6  0   0.257   5.1723  -0.5596  -3.8344
 91G  H32   H   HCR6  0   0.258   7.5904  -0.3846  -3.3007
 91G  H33   H   HCR6  0   0.254   8.3355  -0.2177  -0.9688
 91G  N22   N   NH1   0  -0.671  -2.3297   2.6449  -0.3984
 91G  C20   C   CH3   0  -0.649  -7.3576  -5.7047   0.5694
 91G  CL01  CL  CL    0  -0.123   2.9630  -3.1917  -0.0036

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
 91G  O21   C18  double    1.223  0.020  1.223
 91G  C38   C39  aromatic  1.410  0.020  1.410
 91G  C38   C37  aromatic  1.368  0.020  1.368
 91G  C39   C40  aromatic  1.367  0.020  1.367
 91G  C18   N15  single    1.354  0.020  1.354
 91G  C18   C19  single    1.517  0.020  1.517
 91G  CL01  C02  single    1.732  0.020  1.732
 91G  C20   C19  single    1.519  0.020  1.519
 91G  C16   N15  single    1.449  0.020  1.449
 91G  C16   C17  single    1.521  0.020  1.521
 91G  C37   C36  aromatic  1.415  0.020  1.415
 91G  C40   C35  aromatic  1.416  0.020  1.416
 91G  N15   C14  single    1.449  0.020  1.449
 91G  C17   N12  single    1.455  0.020  1.455
 91G  C36   C35  aromatic  1.420  0.020  1.420
 91G  C36   C30  aromatic  1.421  0.020  1.421
 91G  C35   C34  aromatic  1.411  0.020  1.411
 91G  C02   C07  aromatic  1.370  0.020  1.370
 91G  C02   C03  aromatic  1.410  0.020  1.410
 91G  C07   C06  aromatic  1.403  0.020  1.403
 91G  N12   C13  single    1.464  0.020  1.464
 91G  N12   C11  single    1.369  0.020  1.369
 91G  C14   C13  single    1.517  0.020  1.517
 91G  C03   C30  single    1.482  0.020  1.482
 91G  C03   C04  aromatic  1.373  0.020  1.373
 91G  C30   C31  aromatic  1.369  0.020  1.369
 91G  C34   C32  aromatic  1.371  0.020  1.371
 91G  C06   C11  aromatic  1.442  0.020  1.442
 91G  C06   C05  aromatic  1.410  0.020  1.410
 91G  C11   N10  aromatic  1.304  0.020  1.304
 91G  C31   C32  aromatic  1.414  0.020  1.414
 91G  C04   C05  aromatic  1.411  0.020  1.411
 91G  C32   O33  single    1.346  0.020  1.346
 91G  C05   N08  aromatic  1.350  0.020  1.350
 91G  N10   C09  aromatic  1.358  0.020  1.358
 91G  C28   N26  single    1.450  0.020  1.450
 91G  C27   N26  single    1.449  0.020  1.449
 91G  N08   C09  aromatic  1.315  0.020  1.315
 91G  C09   N22  single    1.342  0.020  1.342
 91G  N26   C25  single    1.350  0.020  1.350
 91G  N22   C23  single    1.444  0.020  1.444
 91G  C25   O29  double    1.225  0.020  1.225
 91G  C25   C24  single    1.515  0.020  1.515
 91G  C23   C24  single    1.519  0.020  1.519
 91G  C13   H1   single    0.970  0.020  1.090
 91G  C13   H2   single    0.970  0.020  1.090
 91G  C17   H3   single    0.970  0.020  1.090
 91G  C17   H4   single    0.970  0.020  1.090
 91G  C20   H5   single    0.970  0.020  1.090
 91G  C20   H6   single    0.970  0.020  1.090
 91G  C20   H7   single    0.970  0.020  1.090
 91G  C24   H8   single    0.970  0.020  1.090
 91G  C24   H9   single    0.970  0.020  1.090
 91G  C28   H10  single    0.970  0.020  1.090
 91G  C28   H11  single    0.970  0.020  1.090
 91G  C28   H12  single    0.970  0.020  1.090
 91G  C04   H13  single    0.930  0.020  1.080
 91G  C07   H14  single    0.930  0.020  1.080
 91G  C14   H15  single    0.970  0.020  1.090
 91G  C14   H16  single    0.970  0.020  1.090
 91G  C16   H17  single    0.970  0.020  1.090
 91G  C16   H18  single    0.970  0.020  1.090
 91G  C19   H19  single    0.970  0.020  1.090
 91G  C19   H20  single    0.970  0.020  1.090
 91G  N22   H21  single    0.860  0.020  1.020
 91G  C23   H22  single    0.970  0.020  1.090
 91G  C23   H23  single    0.970  0.020  1.090
 91G  C27   H24  single    0.970  0.020  1.090
 91G  C27   H25  single    0.970  0.020  1.090
 91G  C27   H26  single    0.970  0.020  1.090
 91G  C31   H27  single    0.930  0.020  1.080
 91G  O33   H28  single    0.850  0.020  0.980
 91G  C34   H29  single    0.930  0.020  1.080
 91G  C37   H30  single    0.930  0.020  1.080
 91G  C38   H31  single    0.930  0.020  1.080
 91G  C39   H32  single    0.930  0.020  1.080
 91G  C40   H33  single    0.930  0.020  1.080

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
 91G  C11  N12  C17   117.77  3.000
 91G  C11  N12  C13   119.39  3.000
 91G  C17  N12  C13   111.21  3.000
 91G  H2   C13  H1    106.76  3.000
 91G  H2   C13  C14   109.30  3.000
 91G  H1   C13  C14   109.87  3.000
 91G  H2   C13  N12   109.26  3.000
 91G  H1   C13  N12   111.34  3.000
 91G  C14  C13  N12   110.23  3.000
 91G  H4   C17  H3    107.65  3.000
 91G  H4   C17  C16   109.02  3.000
 91G  H3   C17  C16   109.88  3.000
 91G  H4   C17  N12   109.59  3.000
 91G  H3   C17  N12   111.25  3.000
 91G  C16  C17  N12   109.41  3.000
 91G  H9   C24  H8    106.21  3.000
 91G  H9   C24  C25   109.82  3.000
 91G  H8   C24  C25   109.35  3.000
 91G  H9   C24  C23   109.43  3.000
 91G  H8   C24  C23   109.62  3.000
 91G  C25  C24  C23   112.24  3.000
 91G  H12  C28  H11   108.24  3.000
 91G  H12  C28  H10   108.44  3.000
 91G  H11  C28  H10   108.13  3.000
 91G  H12  C28  N26   110.93  3.000
 91G  H11  C28  N26   108.99  3.000
 91G  H10  C28  N26   112.00  3.000
 91G  C07  C02  C03   121.32  3.000
 91G  C03  C02  CL01  119.44  3.000
 91G  C07  C02  CL01  119.24  3.000
 91G  C30  C03  C04   120.04  3.000
 91G  C04  C03  C02   118.56  3.000
 91G  C30  C03  C02   121.40  3.000
 91G  H13  C04  C05   118.36  3.000
 91G  H13  C04  C03   119.88  3.000
 91G  C05  C04  C03   121.74  3.000
 91G  N08  C05  C06   122.62  3.000
 91G  N08  C05  C04   119.09  3.000
 91G  C06  C05  C04   118.26  3.000
 91G  C11  C06  C07   124.76  3.000
 91G  C11  C06  C05   115.34  3.000
 91G  C07  C06  C05   119.79  3.000
 91G  H14  C07  C06   120.63  3.000
 91G  H14  C07  C02   119.37  3.000
 91G  C06  C07  C02   119.97  3.000
 91G  C09  N08  C05   115.99  3.000
 91G  N22  C09  N10   114.65  3.000
 91G  N22  C09  N08   119.04  3.000
 91G  N10  C09  N08   126.28  3.000
 91G  C11  N10  C09   118.61  3.000
 91G  N10  C11  C06   120.47  3.000
 91G  N10  C11  N12   118.59  3.000
 91G  C06  C11  N12   120.90  3.000
 91G  H16  C14  H15   108.07  3.000
 91G  H16  C14  N15   109.94  3.000
 91G  H15  C14  N15   109.28  3.000
 91G  H16  C14  C13   109.79  3.000
 91G  H15  C14  C13   109.81  3.000
 91G  N15  C14  C13   109.92  3.000
 91G  C18  N15  C16   125.92  3.000
 91G  C16  N15  C14   112.56  3.000
 91G  C18  N15  C14   121.24  3.000
 91G  H18  C16  H17   107.13  3.000
 91G  H18  C16  N15   108.95  3.000
 91G  H17  C16  N15   111.37  3.000
 91G  H18  C16  C17   109.35  3.000
 91G  H17  C16  C17   108.88  3.000
 91G  N15  C16  C17   111.06  3.000
 91G  O21  C18  C19   121.00  3.000
 91G  C19  C18  N15   117.35  3.000
 91G  O21  C18  N15   121.66  3.000
 91G  H20  C19  H19   105.67  3.000
 91G  H20  C19  C18   109.02  3.000
 91G  H19  C19  C18   109.53  3.000
 91G  H20  C19  C20   109.68  3.000
 91G  H19  C19  C20   109.77  3.000
 91G  C18  C19  C20   112.92  3.000
 91G  H23  C23  H22   106.92  3.000
 91G  H23  C23  N22   110.39  3.000
 91G  H22  C23  N22   110.09  3.000
 91G  H23  C23  C24   110.30  3.000
 91G  H22  C23  C24   110.51  3.000
 91G  N22  C23  C24   108.63  3.000
 91G  O29  C25  N26   122.01  3.000
 91G  O29  C25  C24   120.95  3.000
 91G  N26  C25  C24   117.05  3.000
 91G  C27  N26  C25   123.18  3.000
 91G  C25  N26  C28   118.86  3.000
 91G  C27  N26  C28   116.54  3.000
 91G  H26  C27  H25   108.50  3.000
 91G  H26  C27  H24   107.19  3.000
 91G  H25  C27  H24   108.04  3.000
 91G  H26  C27  N26   111.69  3.000
 91G  H25  C27  N26   112.12  3.000
 91G  H24  C27  N26   109.12  3.000
 91G  C36  C30  C31   120.46  3.000
 91G  C31  C30  C03   118.88  3.000
 91G  C36  C30  C03   120.65  3.000
 91G  H27  C31  C32   119.52  3.000
 91G  H27  C31  C30   119.55  3.000
 91G  C32  C31  C30   120.93  3.000
 91G  C34  C32  O33   118.93  3.000
 91G  O33  C32  C31   121.14  3.000
 91G  C34  C32  C31   119.92  3.000
 91G  H28  O33  C32   110.69  3.000
 91G  H29  C34  C35   119.49  3.000
 91G  H29  C34  C32   120.21  3.000
 91G  C35  C34  C32   120.30  3.000
 91G  C40  C35  C36   118.72  3.000
 91G  C36  C35  C34   120.11  3.000
 91G  C40  C35  C34   121.17  3.000
 91G  C37  C36  C35   119.10  3.000
 91G  C35  C36  C30   118.27  3.000
 91G  C37  C36  C30   122.63  3.000
 91G  H30  C37  C38   119.70  3.000
 91G  H30  C37  C36   119.47  3.000
 91G  C38  C37  C36   120.83  3.000
 91G  H31  C38  C39   119.75  3.000
 91G  H31  C38  C37   120.13  3.000
 91G  C39  C38  C37   120.12  3.000
 91G  H32  C39  C40   119.98  3.000
 91G  H32  C39  C38   119.64  3.000
 91G  C40  C39  C38   120.38  3.000
 91G  H33  C40  C39   120.24  3.000
 91G  H33  C40  C35   118.91  3.000
 91G  C39  C40  C35   120.85  3.000
 91G  H21  N22  C23   119.43  3.000
 91G  H21  N22  C09   116.62  3.000
 91G  C23  N22  C09   123.86  3.000
 91G  H7   C20  H6    107.74  3.000
 91G  H7   C20  H5    107.68  3.000
 91G  H6   C20  H5    108.03  3.000
 91G  H7   C20  C19   109.62  3.000
 91G  H6   C20  C19   111.81  3.000
 91G  H5   C20  C19   111.78  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
 91G  CONST_01  C11  C06  C07  C02    180.00   0.0  0
 91G  CONST_02  C05  C06  C07  C02      0.00   0.0  0
 91G  CONST_05  C05  C04  C03  C02      0.00   0.0  0
 91G  CONST_06  C06  C07  C02  C03      0.00   0.0  0
 91G  CONST_07  C37  C36  C30  C03      0.00   0.0  0
 91G  CONST_08  C35  C36  C30  C03    180.00   0.0  0
 91G  CONST_09  C32  C31  C30  C03    180.00   0.0  0
 91G  CONST_10  C06  C05  C04  C03      0.00   0.0  0
 91G  CONST_11  N08  C05  C04  C03    180.00   0.0  0
 91G  CONST_12  C07  C02  C03  C04      0.00   0.0  0
 91G  CONST_15  C07  C06  C05  C04      0.00   0.0  0
 91G  CONST_16  C11  C06  C05  C04    180.00   0.0  0
 91G  CONST_17  C09  N08  C05  C04    180.00   0.0  0
 91G  CONST_18  N10  C11  C06  C05      0.00   0.0  0
 91G  CONST_19  C30  C03  C04  C05    180.00   0.0  0
 91G  CONST_20  N10  C09  N08  C05      0.00   0.0  0
 91G  CONST_21  C09  N10  C11  C06      0.00   0.0  0
 91G  CONST_22  C09  N08  C05  C06      0.00   0.0  0
 91G  CONST_23  C30  C03  C02  C07    180.00   0.0  0
 91G  CONST_24  N10  C11  C06  C07    180.00   0.0  0
 91G  CONST_25  N08  C05  C06  C07    180.00   0.0  0
 91G  CONST_26  C11  C06  C05  N08      0.00   0.0  0
 91G  CONST_27  C11  N10  C09  N08      0.00   0.0  0
 91G  CONST_28  C38  C37  C36  C30    180.00   0.0  0
 91G  CONST_29  C40  C35  C36  C30    180.00   0.0  0
 91G  CONST_30  C34  C35  C36  C30      0.00   0.0  0
 91G  CONST_31  C34  C32  C31  C30      0.00   0.0  0
 91G  CONST_32  C37  C36  C30  C31    180.00   0.0  0
 91G  CONST_33  C35  C36  C30  C31      0.00   0.0  0
 91G  CONST_34  C35  C34  C32  C31      0.00   0.0  0
 91G  CONST_35  C40  C35  C34  C32    180.00   0.0  0
 91G  CONST_36  C36  C35  C34  C32      0.00   0.0  0
 91G  CONST_37  C36  C30  C31  C32      0.00   0.0  0
 91G  CONST_38  C39  C40  C35  C34    180.00   0.0  0
 91G  CONST_39  C37  C36  C35  C34    180.00   0.0  0
 91G  CONST_40  C38  C39  C40  C35      0.00   0.0  0
 91G  CONST_41  C38  C37  C36  C35      0.00   0.0  0
 91G  CONST_42  C39  C38  C37  C36      0.00   0.0  0
 91G  CONST_43  C39  C40  C35  C36      0.00   0.0  0
 91G  CONST_44  C40  C39  C38  C37      0.00   0.0  0
 91G  CONST_45  C40  C35  C36  C37      0.00   0.0  0
 91G  CONST_46  C07  C06  C11  N12      0.00   0.0  0
 91G  CONST_47  C05  C06  C11  N12    180.00   0.0  0
 91G  CONST_48  C09  N10  C11  N12    180.00   0.0  0
 91G  CONST_49  C06  C07  C02  CL01   180.00   0.0  0
 91G  CONST_50  C30  C03  C02  CL01     0.00   0.0  0
 91G  CONST_51  C04  C03  C02  CL01   180.00   0.0  0
 91G  CONST_52  N22  C09  N08  C05    180.00   0.0  0
 91G  CONST_53  N22  C09  N10  C11    180.00   0.0  0
 91G  CONST_54  O33  C32  C31  C30    180.00   0.0  0
 91G  CONST_55  C35  C34  C32  O33    180.00   0.0  0
 91G  CONST_56  H13  C04  C03  C02    180.00   0.0  0
 91G  CONST_57  H14  C07  C02  C03    180.00   0.0  0
 91G  CONST_58  H27  C31  C30  C03      0.00   0.0  0
 91G  CONST_59  H30  C37  C36  C30      0.00   0.0  0
 91G  CONST_60  H29  C34  C32  C31    180.00   0.0  0
 91G  CONST_61  H33  C40  C35  C34      0.00   0.0  0
 91G  CONST_62  H32  C39  C40  C35    180.00   0.0  0
 91G  CONST_63  H31  C38  C37  C36    180.00   0.0  0
 91G  CONST_64  O21  C18  N15  C14      0.00   0.0  0
 91G  CONST_65  C19  C18  N15  C14    180.00   0.0  0
 91G  CONST_66  O21  C18  N15  C16    180.00   0.0  0
 91G  CONST_67  C19  C18  N15  C16      0.00   0.0  0
 91G  CONST_68  C23  N22  C09  N08      0.00   0.0  0
 91G  CONST_69  C23  N22  C09  N10    180.00   0.0  0
 91G  CONST_70  H21  N22  C09  N08    180.00   0.0  0
 91G  CONST_71  C28  N26  C25  C24    180.00   0.0  0
 91G  CONST_72  C27  N26  C25  C24      0.00   0.0  0
 91G  CONST_73  O29  C25  N26  C28      0.00   0.0  0
 91G  CONST_74  O29  C25  N26  C27    180.00   0.0  0
 91G  Var_01    N15  C16  C17  N12     55.81  30.0  1
 91G  Var_02    N15  C14  C13  N12    -56.36  30.0  1
 91G  Var_03    C16  C17  N12  C13    -57.86  30.0  1
 91G  Var_04    C06  C11  N12  C13     55.66  30.0  2
 91G  Var_05    C16  N15  C14  C13     55.76  30.0  1
 91G  Var_06    C14  N15  C16  C17    -55.92  30.0  1
 91G  Var_07    C14  C13  N12  C17     58.81  30.0  1
 91G  Var_08    N15  C18  C19  C20    178.14  30.0  1
 91G  Var_09    C09  N22  C23  C24   -177.47  30.0  1
 91G  Var_10    C25  C24  C23  N22   -178.45  30.0  3
 91G  Var_11    N26  C25  C24  C23   -178.02  30.0  1
 91G  Var_12    H24  C27  N26  C28    -38.68  30.0  3
 91G  Var_13    H5   C20  C19  C18    -61.69  30.0  3
 91G  Var_14    H10  C28  N26  C25     82.69  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
 91G  plan-1  N12   0.020
 91G  plan-1  C02   0.020
 91G  plan-1  C03   0.020
 91G  plan-1  C04   0.020
 91G  plan-1  C05   0.020
 91G  plan-1  C06   0.020
 91G  plan-1  C07   0.020
 91G  plan-1  N08   0.020
 91G  plan-1  C09   0.020
 91G  plan-1  N10   0.020
 91G  plan-1  C11   0.020
 91G  plan-1  C30   0.020
 91G  plan-1  H13   0.020
 91G  plan-1  H14   0.020
 91G  plan-1  N22   0.020
 91G  plan-1  CL01  0.020
 91G  plan-2  C03   0.020
 91G  plan-2  C30   0.020
 91G  plan-2  C31   0.020
 91G  plan-2  C32   0.020
 91G  plan-2  O33   0.020
 91G  plan-2  C34   0.020
 91G  plan-2  C35   0.020
 91G  plan-2  C36   0.020
 91G  plan-2  C37   0.020
 91G  plan-2  C38   0.020
 91G  plan-2  C39   0.020
 91G  plan-2  C40   0.020
 91G  plan-2  H27   0.020
 91G  plan-2  H29   0.020
 91G  plan-2  H30   0.020
 91G  plan-2  H31   0.020
 91G  plan-2  H32   0.020
 91G  plan-2  H33   0.020
 91G  plan-3  C24   0.020
 91G  plan-3  C28   0.020
 91G  plan-3  C25   0.020
 91G  plan-3  N26   0.020
 91G  plan-3  C27   0.020
 91G  plan-3  O29   0.020
 91G  plan-4  C09   0.020
 91G  plan-4  C23   0.020
 91G  plan-4  H21   0.020
 91G  plan-4  N22   0.020
 91G  plan-5  C14   0.020
 91G  plan-5  N15   0.020
 91G  plan-5  C16   0.020
 91G  plan-5  C18   0.020
 91G  plan-5  C19   0.020
 91G  plan-5  O21   0.020

