# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 07:21:20 2022
#   Inital geometry file: a 176 line input string
#   Ligand name: (2~{S},3~{R})-2-azanyl-~{N}-[(1~{R})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]-3-oxidanyl-butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCN1C=Nc2cc(Br)c(Cl)cc2C1=O)c3cccc(c3)c4ccccc4
#
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
 9IC  9IC  "(2S,3R)-2-azanyl-N-[(1R)-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]-3-oxidanyl-butanamide"
  ligand  69  40  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9IC
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
 9IC  C1   C   CR16  0  -0.238  17.9811  26.1611  26.4292
 9IC  C2   C   CR16  0  -0.265  16.8963  25.5361  27.0298
 9IC  C3   C   CR16  0  -0.238  17.1104  24.6637  28.0886
 9IC  C4   C   CR16  0  -0.310  18.3980  24.4188  28.5426
 9IC  C5   C   CR6   0   0.088  19.4972  25.0426  27.9490
 9IC  C6   C   CR16  0  -0.309  19.2686  25.9172  26.8848
 9IC  C7   C   CR6   0   0.114  20.8675  24.7831  28.4374
 9IC  C8   C   CR16  0  -0.385  21.1161  24.6149  29.8005
 9IC  C9   C   CR6   0   0.189  22.3921  24.3567  30.2816
 9IC  C10  C   CR16  0  -0.322  23.4510  24.2686  29.3824
 9IC  C11  C   CR16  0  -0.225  23.2220  24.4357  28.0250
 9IC  C12  C   CR16  0  -0.323  21.9419  24.6890  27.5532
 9IC  C13  C   CH1   0  -0.181  22.6135  24.2107  31.7693
 9IC  N14  N   NH1   0  -0.634  23.3702  23.0245  32.1081
 9IC  C15  C   C     0   0.550  22.8071  21.8092  32.2091
 9IC  C16  C   CH1   0  -0.258  23.7603  20.6574  32.5046
 9IC  O17  O   O     0  -0.481  21.6069  21.6167  32.0732
 9IC  C18  C   CH1   0   0.084  23.9782  19.8043  31.2405
 9IC  N19  N   NH2   0  -0.800  23.2777  19.7777  33.5539
 9IC  O20  O   OH1   0  -0.676  24.7591  18.6862  31.5854
 9IC  C21  C   CH3   0  -0.693  24.6686  20.5650  30.1264
 9IC  C22  C   CH2   0  -0.311  23.3187  25.4435  32.3465
 9IC  N23  N   NH1   0  -0.625  23.3643  25.4163  33.7879
 9IC  C24  C   C     0   0.562  22.3276  25.8171  34.5421
 9IC  C25  C   CH2   0  -0.582  22.4826  25.6165  36.0354
 9IC  C26  C   CH2   0  -0.326  21.1695  25.2078  36.6858
 9IC  N27  N   NR6   0  -0.520  20.6540  23.9405  36.1673
 9IC  C28  C   CR16  0   0.154  19.6454  23.9488  35.2494
 9IC  N29  N   N     0  -0.464  19.1243  22.9181  34.6940
 9IC  C30  C   CR66  0   0.274  19.6196  21.6938  35.0628
 9IC  C31  C   CR66  0  -0.107  20.6379  21.5617  36.0119
 9IC  C32  C   CR6   0   0.602  21.2136  22.7570  36.6205
 9IC  C33  C   CR16  0  -0.291  19.0766  20.5424  34.4800
 9IC  C34  C   CR6   0  -0.059  19.5412  19.2992  34.8451
 9IC  C35  C   CR6   0  -0.036  20.5613  19.1729  35.8032
 9IC  C36  C   CR16  0  -0.228  21.1016  20.2994  36.3790
 9IC  O37  O   O     0  -0.441  22.0974  22.7481  37.4546
 9IC  CL1  CL  CL    0  -0.086  21.1537  17.6257  36.2647
 9IC  BR1  BR  BR    0   0.020  18.7992  17.7758  34.0466
 9IC  O40  O   O     0  -0.488  21.3217  26.3239  34.0645
 9IC  H1   H   HCR6  0   0.256  17.8256  26.8478  25.6070
 9IC  H2   H   HCR6  0   0.255  15.8917  25.7271  26.6754
 9IC  H3   H   HCR6  0   0.256  16.2729  24.1649  28.5590
 9IC  H4   H   HCR6  0   0.253  18.5484  23.7183  29.3549
 9IC  H5   H   HCR6  0   0.253  20.1017  26.4290  26.4191
 9IC  H6   H   HCR6  0   0.251  20.2991  24.6999  30.5085
 9IC  H7   H   HCR6  0   0.255  24.4545  24.0638  29.7367
 9IC  H8   H   HCR6  0   0.257  24.0449  24.3589  27.3261
 9IC  H9   H   HCR6  0   0.253  21.7783  24.7903  26.4875
 9IC  H10  H   HCH1  0   0.275  21.6375  24.1264  32.2518
 9IC  H11  H   HNH1  0   0.406  24.3742  23.0988  32.1776
 9IC  H12  H   HCH1  0   0.259  24.7351  21.0457  32.8174
 9IC  H13  H   HCH1  0   0.190  22.9855  19.4839  30.8853
 9IC  H14  H   HNH2  0   0.369  23.3830  20.2116  34.4616
 9IC  H15  H   HNH2  0   0.356  22.2887  19.5945  33.4260
 9IC  H17  H   HOH1  0   0.438  24.4449  18.4283  32.4665
 9IC  H18  H   HCH3  0   0.235  24.0406  21.3718  29.7479
 9IC  H19  H   HCH3  0   0.225  25.6101  21.0002  30.4671
 9IC  H20  H   HCH3  0   0.242  24.8824  19.9032  29.2867
 9IC  H21  H   HCH2  0   0.270  24.3411  25.5062  31.9674
 9IC  H22  H   HCH2  0   0.273  22.7983  26.3402  32.0138
 9IC  H23  H   HNH1  0   0.406  24.1396  24.9510  34.2312
 9IC  H24  H   HCH2  0   0.273  23.2686  24.8972  36.2654
 9IC  H25  H   HCH2  0   0.297  22.7909  26.5677  36.4782
 9IC  H26  H   HCH2  0   0.289  21.2995  25.1165  37.7619
 9IC  H27  H   HCH2  0   0.280  20.4079  25.9654  36.5153
 9IC  H28  H   HCR6  0   0.300  19.2696  24.9306  34.9924
 9IC  H29  H   HCR6  0   0.297  18.2909  20.6537  33.7446
 9IC  H30  H   HCR6  0   0.297  21.8894  20.2056  37.1145

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
 9IC  C1   C2   aromatic  1.389  0.020  1.389
 9IC  C1   C6   aromatic  1.387  0.020  1.387
 9IC  C2   C3   aromatic  1.388  0.020  1.388
 9IC  C6   C5   aromatic  1.396  0.020  1.396
 9IC  C3   C4   aromatic  1.387  0.020  1.387
 9IC  C12  C11  aromatic  1.388  0.020  1.388
 9IC  C12  C7   aromatic  1.395  0.020  1.395
 9IC  C5   C4   aromatic  1.396  0.020  1.396
 9IC  C5   C7   single    1.478  0.020  1.478
 9IC  C11  C10  aromatic  1.387  0.020  1.387
 9IC  C7   C8   aromatic  1.396  0.020  1.396
 9IC  C10  C9   aromatic  1.392  0.020  1.392
 9IC  C21  C18  single    1.515  0.020  1.515
 9IC  C8   C9   aromatic  1.388  0.020  1.388
 9IC  C9   C13  single    1.511  0.020  1.511
 9IC  C18  O20  single    1.407  0.020  1.407
 9IC  C18  C16  single    1.541  0.020  1.541
 9IC  O17  C15  double    1.223  0.020  1.223
 9IC  C15  C16  single    1.524  0.020  1.524
 9IC  C15  N14  single    1.343  0.020  1.343
 9IC  C13  N14  single    1.447  0.020  1.447
 9IC  C13  C22  single    1.533  0.020  1.533
 9IC  C16  N19  single    1.452  0.020  1.452
 9IC  C22  N23  single    1.442  0.020  1.442
 9IC  N23  C24  single    1.343  0.020  1.343
 9IC  O40  C24  double    1.223  0.020  1.223
 9IC  C24  C25  single    1.515  0.020  1.515
 9IC  C25  C26  single    1.521  0.020  1.521
 9IC  N29  C28  double    1.281  0.020  1.281
 9IC  N29  C30  single    1.371  0.020  1.371
 9IC  C28  N27  single    1.364  0.020  1.364
 9IC  C33  C30  aromatic  1.400  0.020  1.400
 9IC  C33  C34  aromatic  1.376  0.020  1.376
 9IC  C30  C31  aromatic  1.398  0.020  1.398
 9IC  BR1  C34  single    1.873  0.020  1.873
 9IC  C34  C35  aromatic  1.405  0.020  1.405
 9IC  N27  C26  single    1.463  0.020  1.463
 9IC  N27  C32  single    1.385  0.020  1.385
 9IC  C31  C32  single    1.460  0.020  1.460
 9IC  C31  C36  aromatic  1.394  0.020  1.394
 9IC  C32  O37  double    1.215  0.020  1.215
 9IC  C35  C36  aromatic  1.376  0.020  1.376
 9IC  C35  CL1  single    1.720  0.020  1.720
 9IC  C1   H1   single    0.930  0.020  1.080
 9IC  C2   H2   single    0.930  0.020  1.080
 9IC  C3   H3   single    0.930  0.020  1.080
 9IC  C4   H4   single    0.930  0.020  1.080
 9IC  C6   H5   single    0.930  0.020  1.080
 9IC  C8   H6   single    0.930  0.020  1.080
 9IC  C10  H7   single    0.930  0.020  1.080
 9IC  C11  H8   single    0.930  0.020  1.080
 9IC  C12  H9   single    0.930  0.020  1.080
 9IC  C13  H10  single    0.970  0.020  1.090
 9IC  N14  H11  single    0.860  0.020  1.020
 9IC  C16  H12  single    0.970  0.020  1.090
 9IC  C18  H13  single    0.970  0.020  1.090
 9IC  N19  H14  single    0.890  0.020  1.040
 9IC  N19  H15  single    0.890  0.020  1.040
 9IC  O20  H17  single    0.850  0.020  0.980
 9IC  C21  H18  single    0.970  0.020  1.090
 9IC  C21  H19  single    0.970  0.020  1.090
 9IC  C21  H20  single    0.970  0.020  1.090
 9IC  C22  H21  single    0.970  0.020  1.090
 9IC  C22  H22  single    0.970  0.020  1.090
 9IC  N23  H23  single    0.860  0.020  1.020
 9IC  C25  H24  single    0.970  0.020  1.090
 9IC  C25  H25  single    0.970  0.020  1.090
 9IC  C26  H26  single    0.970  0.020  1.090
 9IC  C26  H27  single    0.970  0.020  1.090
 9IC  C28  H28  single    0.930  0.020  1.080
 9IC  C33  H29  single    0.930  0.020  1.080
 9IC  C36  H30  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
 9IC  H1   C1   C6   119.63  3.000
 9IC  H1   C1   C2   120.12  3.000
 9IC  C6   C1   C2   120.25  3.000
 9IC  H2   C2   C3   120.25  3.000
 9IC  H2   C2   C1   120.27  3.000
 9IC  C3   C2   C1   119.48  3.000
 9IC  H3   C3   C4   119.65  3.000
 9IC  H3   C3   C2   120.11  3.000
 9IC  C4   C3   C2   120.24  3.000
 9IC  H4   C4   C5   119.89  3.000
 9IC  H4   C4   C3   119.25  3.000
 9IC  C5   C4   C3   120.85  3.000
 9IC  C7   C5   C6   120.91  3.000
 9IC  C7   C5   C4   120.74  3.000
 9IC  C6   C5   C4   118.35  3.000
 9IC  H5   C6   C5   119.85  3.000
 9IC  H5   C6   C1   119.31  3.000
 9IC  C5   C6   C1   120.83  3.000
 9IC  C12  C7   C8   118.28  3.000
 9IC  C8   C7   C5   120.60  3.000
 9IC  C12  C7   C5   121.11  3.000
 9IC  H6   C8   C9   118.74  3.000
 9IC  H6   C8   C7   119.60  3.000
 9IC  C9   C8   C7   121.65  3.000
 9IC  C13  C9   C10  121.23  3.000
 9IC  C13  C9   C8   119.60  3.000
 9IC  C10  C9   C8   119.16  3.000
 9IC  H7   C10  C11  119.71  3.000
 9IC  H7   C10  C9   120.34  3.000
 9IC  C11  C10  C9   119.94  3.000
 9IC  H8   C11  C12  119.66  3.000
 9IC  H8   C11  C10  119.87  3.000
 9IC  C12  C11  C10  120.47  3.000
 9IC  H9   C12  C11  119.41  3.000
 9IC  H9   C12  C7   120.08  3.000
 9IC  C11  C12  C7   120.50  3.000
 9IC  H10  C13  C22  107.86  3.000
 9IC  H10  C13  N14  107.50  3.000
 9IC  C22  C13  N14  109.30  3.000
 9IC  H10  C13  C9   108.15  3.000
 9IC  C22  C13  C9   111.12  3.000
 9IC  N14  C13  C9   112.72  3.000
 9IC  H11  N14  C15  118.59  3.000
 9IC  H11  N14  C13  118.42  3.000
 9IC  C15  N14  C13  122.69  3.000
 9IC  O17  C15  C16  121.09  3.000
 9IC  C16  C15  N14  115.86  3.000
 9IC  O17  C15  N14  123.05  3.000
 9IC  H12  C16  N19  107.72  3.000
 9IC  H12  C16  C18  107.75  3.000
 9IC  N19  C16  C18  107.73  3.000
 9IC  H12  C16  C15  110.13  3.000
 9IC  N19  C16  C15  112.96  3.000
 9IC  C18  C16  C15  110.36  3.000
 9IC  H13  C18  C21  108.63  3.000
 9IC  H13  C18  O20  110.37  3.000
 9IC  C21  C18  O20  109.05  3.000
 9IC  H13  C18  C16  107.34  3.000
 9IC  O20  C18  C16  108.51  3.000
 9IC  C21  C18  C16  112.94  3.000
 9IC  H15  N19  H14  107.00  3.000
 9IC  H15  N19  C16  110.03  3.000
 9IC  H14  N19  C16  110.73  3.000
 9IC  H17  O20  C18  104.72  3.000
 9IC  H20  C21  H19  108.25  3.000
 9IC  H20  C21  H18  107.15  3.000
 9IC  H19  C21  H18  108.07  3.000
 9IC  H20  C21  C18  110.53  3.000
 9IC  H19  C21  C18  111.32  3.000
 9IC  H18  C21  C18  111.37  3.000
 9IC  H22  C22  H21  107.10  3.000
 9IC  H22  C22  N23  109.63  3.000
 9IC  H21  C22  N23  108.56  3.000
 9IC  H22  C22  C13  109.11  3.000
 9IC  H21  C22  C13  110.25  3.000
 9IC  N23  C22  C13  112.06  3.000
 9IC  H23  N23  C24  119.01  3.000
 9IC  H23  N23  C22  118.22  3.000
 9IC  C24  N23  C22  122.08  3.000
 9IC  O40  C24  C25  121.60  3.000
 9IC  C25  C24  N23  115.78  3.000
 9IC  O40  C24  N23  122.62  3.000
 9IC  H25  C25  H24  106.58  3.000
 9IC  H25  C25  C26  107.69  3.000
 9IC  H24  C25  C26  110.79  3.000
 9IC  H25  C25  C24  108.23  3.000
 9IC  H24  C25  C24  111.67  3.000
 9IC  C26  C25  C24  111.64  3.000
 9IC  H27  C26  H26  107.29  3.000
 9IC  H27  C26  N27  107.52  3.000
 9IC  H26  C26  N27  108.67  3.000
 9IC  H27  C26  C25  110.50  3.000
 9IC  H26  C26  C25  110.02  3.000
 9IC  N27  C26  C25  112.66  3.000
 9IC  C32  N27  C28  121.61  3.000
 9IC  C32  N27  C26  118.80  3.000
 9IC  C28  N27  C26  119.59  3.000
 9IC  H28  C28  N29  119.05  3.000
 9IC  H28  C28  N27  114.97  3.000
 9IC  N29  C28  N27  125.98  3.000
 9IC  C30  N29  C28  117.04  3.000
 9IC  C33  C30  C31  119.16  3.000
 9IC  C31  C30  N29  122.00  3.000
 9IC  C33  C30  N29  118.83  3.000
 9IC  C36  C31  C32  120.04  3.000
 9IC  C36  C31  C30  120.44  3.000
 9IC  C32  C31  C30  119.53  3.000
 9IC  O37  C32  C31  124.54  3.000
 9IC  O37  C32  N27  121.63  3.000
 9IC  C31  C32  N27  113.82  3.000
 9IC  H29  C33  C34  121.22  3.000
 9IC  H29  C33  C30  118.69  3.000
 9IC  C34  C33  C30  120.09  3.000
 9IC  BR1  C34  C35  120.34  3.000
 9IC  C35  C34  C33  120.47  3.000
 9IC  BR1  C34  C33  119.19  3.000
 9IC  CL1  C35  C36  119.28  3.000
 9IC  CL1  C35  C34  120.92  3.000
 9IC  C36  C35  C34  119.80  3.000
 9IC  H30  C36  C35  119.98  3.000
 9IC  H30  C36  C31  119.98  3.000
 9IC  C35  C36  C31  120.04  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
 9IC  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 9IC  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 9IC  CONST_03  C7   C5   C6   C1    180.00   0.0  0
 9IC  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 9IC  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 9IC  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 9IC  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 9IC  CONST_08  C7   C5   C4   C3    180.00   0.0  0
 9IC  CONST_11  C11  C12  C7   C5    180.00   0.0  0
 9IC  CONST_12  C9   C8   C7   C5    180.00   0.0  0
 9IC  CONST_15  C10  C11  C12  C7      0.00   0.0  0
 9IC  CONST_16  C10  C9   C8   C7      0.00   0.0  0
 9IC  CONST_17  C11  C12  C7   C8      0.00   0.0  0
 9IC  CONST_18  C11  C10  C9   C8      0.00   0.0  0
 9IC  CONST_19  C12  C11  C10  C9      0.00   0.0  0
 9IC  CONST_20  C12  C7   C8   C9      0.00   0.0  0
 9IC  CONST_21  C35  C34  C33  C30     0.00   0.0  0
 9IC  CONST_22  C35  C36  C31  C30     0.00   0.0  0
 9IC  CONST_23  C34  C33  C30  C31     0.00   0.0  0
 9IC  CONST_24  C34  C35  C36  C31     0.00   0.0  0
 9IC  CONST_25  C36  C31  C30  C33     0.00   0.0  0
 9IC  CONST_26  C36  C35  C34  C33     0.00   0.0  0
 9IC  CONST_27  C30  N29  C28  N27     0.00   0.0  0
 9IC  CONST_28  C31  C32  N27  C28     0.00   0.0  0
 9IC  CONST_29  C32  N27  C28  N29     0.00   0.0  0
 9IC  CONST_30  C13  C9   C8   C7    180.00   0.0  0
 9IC  CONST_31  C13  C9   C10  C11   180.00   0.0  0
 9IC  CONST_32  BR1  C34  C33  C30   180.00   0.0  0
 9IC  CONST_33  CL1  C35  C36  C31   180.00   0.0  0
 9IC  CONST_34  CL1  C35  C34  C33   180.00   0.0  0
 9IC  CONST_35  BR1  C34  C35  C36   180.00   0.0  0
 9IC  CONST_36  N29  C28  N27  C26   180.00   0.0  0
 9IC  CONST_37  C31  C32  N27  C26   180.00   0.0  0
 9IC  CONST_38  O37  C32  N27  C28   180.00   0.0  0
 9IC  CONST_39  H3   C3   C2   C1    180.00   0.0  0
 9IC  CONST_40  H5   C6   C1   C2    180.00   0.0  0
 9IC  CONST_41  H4   C4   C3   C2    180.00   0.0  0
 9IC  CONST_42  H1   C1   C2   C3    180.00   0.0  0
 9IC  CONST_43  H2   C2   C3   C4    180.00   0.0  0
 9IC  CONST_44  H5   C6   C5   C4    180.00   0.0  0
 9IC  CONST_45  H1   C1   C6   C5    180.00   0.0  0
 9IC  CONST_46  H3   C3   C4   C5    180.00   0.0  0
 9IC  CONST_47  H9   C12  C7   C5      0.00   0.0  0
 9IC  CONST_48  H6   C8   C7   C5      0.00   0.0  0
 9IC  CONST_49  H2   C2   C1   C6    180.00   0.0  0
 9IC  CONST_50  H4   C4   C5   C6    180.00   0.0  0
 9IC  CONST_51  H8   C11  C12  C7    180.00   0.0  0
 9IC  CONST_52  H5   C6   C5   C7      0.00   0.0  0
 9IC  CONST_53  H4   C4   C5   C7      0.00   0.0  0
 9IC  CONST_54  H9   C12  C7   C8    180.00   0.0  0
 9IC  CONST_55  H7   C10  C9   C8    180.00   0.0  0
 9IC  CONST_56  H8   C11  C10  C9    180.00   0.0  0
 9IC  CONST_57  H9   C12  C11  C10   180.00   0.0  0
 9IC  CONST_58  H6   C8   C9   C10   180.00   0.0  0
 9IC  CONST_59  H7   C10  C11  C12   180.00   0.0  0
 9IC  CONST_60  H6   C8   C7   C12   180.00   0.0  0
 9IC  CONST_61  H29  C33  C30  N29     0.00   0.0  0
 9IC  CONST_62  H30  C36  C31  C30   180.00   0.0  0
 9IC  CONST_63  H29  C33  C30  C31   180.00   0.0  0
 9IC  CONST_64  H30  C36  C31  C32     0.00   0.0  0
 9IC  CONST_65  H30  C36  C35  C34   180.00   0.0  0
 9IC  CONST_66  H29  C33  C34  C35   180.00   0.0  0
 9IC  CONST_67  H28  C28  N29  C30   180.00   0.0  0
 9IC  CONST_68  H28  C28  N27  C32   180.00   0.0  0
 9IC  CONST_69  O37  C32  N27  C26     0.00   0.0  0
 9IC  CONST_70  H28  C28  N27  C26     0.00   0.0  0
 9IC  CONST_71  O17  C15  N14  C13     0.00   0.0  0
 9IC  CONST_72  C16  C15  N14  C13   180.00   0.0  0
 9IC  CONST_73  O40  C24  N23  C22     0.00   0.0  0
 9IC  CONST_74  C25  C24  N23  C22   180.00   0.0  0
 9IC  CONST_75  H11  N14  C15  C16     0.00   0.0  0
 9IC  CONST_76  H11  N14  C15  O17   180.00   0.0  0
 9IC  CONST_77  H23  N23  C24  C25     0.00   0.0  0
 9IC  CONST_78  H23  N23  C24  O40   180.00   0.0  0
 9IC  Var_01    C28  N27  C26  C25  -101.40  30.0  3
 9IC  Var_02    C32  N27  C26  C25    78.23  30.0  3
 9IC  Var_03    H26  C26  N27  C28   136.41  30.0  3
 9IC  Var_04    H27  C26  N27  C28    20.59  30.0  3
 9IC  Var_05    H26  C26  N27  C32   -43.95  30.0  3
 9IC  Var_06    H27  C26  N27  C32  -159.78  30.0  3
 9IC  Var_07    N27  C26  C25  C24    61.23  30.0  3
 9IC  Var_08    H24  C25  C26  N27   -63.90  30.0  1
 9IC  Var_09    H25  C25  C26  N27   179.90  30.0  1
 9IC  Var_10    C24  N23  C22  C13   -82.45  30.0  3
 9IC  Var_11    C26  C25  C24  N23  -142.69  30.0  3
 9IC  Var_12    O40  C24  C25  C26    37.91  30.0  2
 9IC  Var_13    H23  N23  C22  C13    87.94  30.0  3
 9IC  Var_14    H24  C25  C24  N23   -18.05  30.0  3
 9IC  Var_15    H25  C25  C24  N23    98.96  30.0  3
 9IC  Var_16    H21  C22  N23  C24   155.54  30.0  2
 9IC  Var_17    H22  C22  N23  C24    38.86  30.0  2
 9IC  Var_18    H26  C26  C25  C24  -177.35  30.0  3
 9IC  Var_19    H27  C26  C25  C24   -59.06  30.0  3
 9IC  Var_20    H24  C25  C24  O40   162.56  30.0  3
 9IC  Var_21    H25  C25  C24  O40   -80.43  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
 9IC  chir_01  C13  C9   N14  C22  negativ
 9IC  chir_02  C16  N19  C15  C18  positiv
 9IC  chir_03  C18  O20  C16  C21  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
 9IC  plan-1  C1   0.020
 9IC  plan-1  C2   0.020
 9IC  plan-1  C3   0.020
 9IC  plan-1  C4   0.020
 9IC  plan-1  C5   0.020
 9IC  plan-1  C6   0.020
 9IC  plan-1  C7   0.020
 9IC  plan-1  H1   0.020
 9IC  plan-1  H2   0.020
 9IC  plan-1  H3   0.020
 9IC  plan-1  H4   0.020
 9IC  plan-1  H5   0.020
 9IC  plan-2  C5   0.020
 9IC  plan-2  C7   0.020
 9IC  plan-2  C8   0.020
 9IC  plan-2  C9   0.020
 9IC  plan-2  C10  0.020
 9IC  plan-2  C11  0.020
 9IC  plan-2  C12  0.020
 9IC  plan-2  C13  0.020
 9IC  plan-2  H6   0.020
 9IC  plan-2  H7   0.020
 9IC  plan-2  H8   0.020
 9IC  plan-2  H9   0.020
 9IC  plan-3  C13  0.020
 9IC  plan-3  N14  0.020
 9IC  plan-3  C15  0.020
 9IC  plan-3  C16  0.020
 9IC  plan-3  O17  0.020
 9IC  plan-3  H11  0.020
 9IC  plan-4  C22  0.020
 9IC  plan-4  N23  0.020
 9IC  plan-4  C24  0.020
 9IC  plan-4  C25  0.020
 9IC  plan-4  O40  0.020
 9IC  plan-4  H23  0.020
 9IC  plan-5  C26  0.020
 9IC  plan-5  N27  0.020
 9IC  plan-5  C28  0.020
 9IC  plan-5  N29  0.020
 9IC  plan-5  C30  0.020
 9IC  plan-5  C31  0.020
 9IC  plan-5  C32  0.020
 9IC  plan-5  C33  0.020
 9IC  plan-5  C34  0.020
 9IC  plan-5  C35  0.020
 9IC  plan-5  C36  0.020
 9IC  plan-5  O37  0.020
 9IC  plan-5  CL1  0.020
 9IC  plan-5  BR1  0.020
 9IC  plan-5  H28  0.020
 9IC  plan-5  H29  0.020
 9IC  plan-5  H30  0.020

