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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
72X 72X '(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hy' non-polymer 81 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_72X
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
72X CL1 CL CL 0.000 0.000 0.000 0.000
72X C7 C CR6 0.000 -0.889 -0.944 1.154
72X C8 C CR16 0.000 -0.223 -1.591 2.180
72X H8 H H 0.000 0.853 -1.505 2.266
72X C6 C CR16 0.000 -0.932 -2.346 3.095
72X H6 H H 0.000 -0.410 -2.855 3.896
72X C4 C CR16 0.000 -2.306 -2.453 2.988
72X H4 H H 0.000 -2.860 -3.046 3.705
72X C5 C CR16 0.000 -2.265 -1.051 1.048
72X H5 H H 0.000 -2.786 -0.546 0.244
72X C3 C CR6 0.000 -2.973 -1.803 1.967
72X C1 C CT 0.000 -4.471 -1.919 1.851
72X O2 O OH1 0.000 -5.036 -2.099 3.151
72X HO2 H H 0.000 -5.997 -2.174 3.076
72X C15 C CH2 0.000 -4.822 -3.121 0.971
72X H15 H H 0.000 -4.390 -2.982 -0.022
72X H15A H H 0.000 -5.907 -3.204 0.886
72X C18 C CH2 0.000 -4.258 -4.397 1.600
72X H18 H H 0.000 -4.691 -4.533 2.594
72X H18A H H 0.000 -3.173 -4.312 1.685
72X C21 C CH2 0.000 -4.610 -5.597 0.720
72X H21 H H 0.000 -4.177 -5.459 -0.273
72X H21A H H 0.000 -5.695 -5.680 0.635
72X C24 C CH2 0.000 -4.047 -6.873 1.351
72X H24 H H 0.000 -4.480 -7.010 2.344
72X H24A H H 0.000 -2.961 -6.788 1.437
72X O27 O O2 0.000 -4.374 -7.995 0.529
72X C28 C CH3 0.000 -3.891 -9.244 1.030
72X H28B H H 0.000 -2.835 -9.210 1.105
72X H28A H H 0.000 -4.307 -9.425 1.987
72X H28 H H 0.000 -4.173 -10.023 0.370
72X C48 C CH1 0.000 -5.034 -0.644 1.220
72X H48 H H 0.000 -4.603 -0.506 0.219
72X C49 C CH2 0.000 -6.557 -0.765 1.110
72X H49A H H 0.000 -6.982 -0.995 2.090
72X H49 H H 0.000 -6.815 -1.561 0.408
72X C47 C CH2 0.000 -4.684 0.555 2.098
72X H47 H H 0.000 -3.599 0.626 2.202
72X H47A H H 0.000 -5.135 0.429 3.085
72X C46 C CH2 0.000 -5.221 1.833 1.449
72X H46 H H 0.000 -4.791 1.944 0.451
72X H46A H H 0.000 -4.946 2.696 2.060
72X C50 C CH2 0.000 -6.746 1.745 1.343
72X H50 H H 0.000 -7.129 2.608 0.794
72X H50A H H 0.000 -7.187 1.727 2.342
72X N45 N N 0.000 -7.099 0.512 0.627
72X C43 C C 0.000 -7.902 0.551 -0.455
72X O44 O O 0.000 -8.257 -0.483 -0.987
72X N42 N NH1 0.000 -8.310 1.738 -0.948
72X HN42 H H 0.000 -8.080 2.593 -0.463
72X C32 C CH1 0.000 -9.087 1.787 -2.189
72X H32 H H 0.000 -9.747 0.910 -2.243
72X C33 C CH2 0.000 -8.135 1.783 -3.387
72X H33 H H 0.000 -7.541 2.700 -3.383
72X H33A H H 0.000 -8.714 1.731 -4.312
72X N35 N NH1 0.000 -7.242 0.619 -3.299
72X HN35 H H 0.000 -7.265 -0.065 -2.556
72X C51 C CH3 0.000 -6.313 0.582 -4.436
72X H51B H H 0.000 -6.859 0.522 -5.343
72X H51A H H 0.000 -5.720 1.462 -4.442
72X H51 H H 0.000 -5.680 -0.265 -4.353
72X C34 C CH2 0.000 -9.930 3.063 -2.213
72X H34 H H 0.000 -10.439 3.145 -3.176
72X H34A H H 0.000 -9.281 3.930 -2.070
72X C36 C CH1 0.000 -10.967 3.010 -1.089
72X H36 H H 0.000 -10.459 2.838 -0.130
72X C40 C CH2 0.000 -11.950 1.869 -1.356
72X H40 H H 0.000 -11.407 0.923 -1.396
72X H40A H H 0.000 -12.454 2.039 -2.310
72X C41 C CH2 0.000 -12.988 1.815 -0.232
72X H41 H H 0.000 -12.483 1.643 0.721
72X H41A H H 0.000 -13.689 1.000 -0.423
72X C39 C CH2 0.000 -13.747 3.142 -0.176
72X H39 H H 0.000 -14.488 3.103 0.625
72X H39A H H 0.000 -14.253 3.311 -1.129
72X C38 C CH2 0.000 -12.764 4.283 0.091
72X H38 H H 0.000 -12.260 4.113 1.045
72X H38A H H 0.000 -13.307 5.229 0.131
72X C37 C CH2 0.000 -11.727 4.336 -1.033
72X H37A H H 0.000 -11.026 5.151 -0.843
72X H37 H H 0.000 -12.233 4.508 -1.986
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
72X CL1 n/a C7 START
72X C7 CL1 C5 .
72X C8 C7 C6 .
72X H8 C8 . .
72X C6 C8 C4 .
72X H6 C6 . .
72X C4 C6 H4 .
72X H4 C4 . .
72X C5 C7 C3 .
72X H5 C5 . .
72X C3 C5 C1 .
72X C1 C3 C48 .
72X O2 C1 HO2 .
72X HO2 O2 . .
72X C15 C1 C18 .
72X H15 C15 . .
72X H15A C15 . .
72X C18 C15 C21 .
72X H18 C18 . .
72X H18A C18 . .
72X C21 C18 C24 .
72X H21 C21 . .
72X H21A C21 . .
72X C24 C21 O27 .
72X H24 C24 . .
72X H24A C24 . .
72X O27 C24 C28 .
72X C28 O27 H28 .
72X H28B C28 . .
72X H28A C28 . .
72X H28 C28 . .
72X C48 C1 C47 .
72X H48 C48 . .
72X C49 C48 H49 .
72X H49A C49 . .
72X H49 C49 . .
72X C47 C48 C46 .
72X H47 C47 . .
72X H47A C47 . .
72X C46 C47 C50 .
72X H46 C46 . .
72X H46A C46 . .
72X C50 C46 N45 .
72X H50 C50 . .
72X H50A C50 . .
72X N45 C50 C43 .
72X C43 N45 N42 .
72X O44 C43 . .
72X N42 C43 C32 .
72X HN42 N42 . .
72X C32 N42 C34 .
72X H32 C32 . .
72X C33 C32 N35 .
72X H33 C33 . .
72X H33A C33 . .
72X N35 C33 C51 .
72X HN35 N35 . .
72X C51 N35 H51 .
72X H51B C51 . .
72X H51A C51 . .
72X H51 C51 . .
72X C34 C32 C36 .
72X H34 C34 . .
72X H34A C34 . .
72X C36 C34 C40 .
72X H36 C36 . .
72X C40 C36 C41 .
72X H40 C40 . .
72X H40A C40 . .
72X C41 C40 C39 .
72X H41 C41 . .
72X H41A C41 . .
72X C39 C41 C38 .
72X H39 C39 . .
72X H39A C39 . .
72X C38 C39 C37 .
72X H38 C38 . .
72X H38A C38 . .
72X C37 C38 H37 .
72X H37A C37 . .
72X H37 C37 . END
72X C3 C4 . ADD
72X C36 C37 . ADD
72X N45 C49 . ADD
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
72X O2 C1 single 1.432 0.020
72X C1 C3 single 1.500 0.020
72X C15 C1 single 1.524 0.020
72X C48 C1 single 1.524 0.020
72X C3 C4 double 1.390 0.020
72X C3 C5 single 1.390 0.020
72X C4 C6 single 1.390 0.020
72X C5 C7 double 1.390 0.020
72X C6 C8 double 1.390 0.020
72X C8 C7 single 1.390 0.020
72X C7 CL1 single 1.795 0.020
72X C18 C15 single 1.524 0.020
72X C21 C18 single 1.524 0.020
72X C24 C21 single 1.524 0.020
72X O27 C24 single 1.426 0.020
72X C28 O27 single 1.426 0.020
72X C33 C32 single 1.524 0.020
72X C34 C32 single 1.524 0.020
72X C32 N42 single 1.450 0.020
72X N35 C33 single 1.450 0.020
72X C36 C34 single 1.524 0.020
72X C51 N35 single 1.450 0.020
72X C36 C37 single 1.524 0.020
72X C40 C36 single 1.524 0.020
72X C37 C38 single 1.524 0.020
72X C38 C39 single 1.524 0.020
72X C39 C41 single 1.524 0.020
72X C41 C40 single 1.524 0.020
72X N42 C43 single 1.330 0.020
72X O44 C43 double 1.220 0.020
72X C43 N45 single 1.330 0.020
72X N45 C49 single 1.455 0.020
72X N45 C50 single 1.455 0.020
72X C46 C47 single 1.524 0.020
72X C50 C46 single 1.524 0.020
72X C47 C48 single 1.524 0.020
72X C49 C48 single 1.524 0.020
72X HO2 O2 single 0.967 0.020
72X H4 C4 single 1.083 0.020
72X H5 C5 single 1.083 0.020
72X H6 C6 single 1.083 0.020
72X H8 C8 single 1.083 0.020
72X H15 C15 single 1.092 0.020
72X H15A C15 single 1.092 0.020
72X H18 C18 single 1.092 0.020
72X H18A C18 single 1.092 0.020
72X H21 C21 single 1.092 0.020
72X H21A C21 single 1.092 0.020
72X H24 C24 single 1.092 0.020
72X H24A C24 single 1.092 0.020
72X H28 C28 single 1.059 0.020
72X H28A C28 single 1.059 0.020
72X H28B C28 single 1.059 0.020
72X H32 C32 single 1.099 0.020
72X H33 C33 single 1.092 0.020
72X H33A C33 single 1.092 0.020
72X H34 C34 single 1.092 0.020
72X H34A C34 single 1.092 0.020
72X HN35 N35 single 1.010 0.020
72X H36 C36 single 1.099 0.020
72X H37 C37 single 1.092 0.020
72X H37A C37 single 1.092 0.020
72X H38 C38 single 1.092 0.020
72X H38A C38 single 1.092 0.020
72X H39 C39 single 1.092 0.020
72X H39A C39 single 1.092 0.020
72X H40 C40 single 1.092 0.020
72X H40A C40 single 1.092 0.020
72X H41 C41 single 1.092 0.020
72X H41A C41 single 1.092 0.020
72X HN42 N42 single 1.010 0.020
72X H46 C46 single 1.092 0.020
72X H46A C46 single 1.092 0.020
72X H47 C47 single 1.092 0.020
72X H47A C47 single 1.092 0.020
72X H48 C48 single 1.099 0.020
72X H49 C49 single 1.092 0.020
72X H49A C49 single 1.092 0.020
72X H50 C50 single 1.092 0.020
72X H50A C50 single 1.092 0.020
72X H51 C51 single 1.059 0.020
72X H51A C51 single 1.059 0.020
72X H51B C51 single 1.059 0.020
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
72X CL1 C7 C8 120.000 3.000
72X CL1 C7 C5 120.000 3.000
72X C8 C7 C5 120.000 3.000
72X C7 C8 H8 120.000 3.000
72X C7 C8 C6 120.000 3.000
72X H8 C8 C6 120.000 3.000
72X C8 C6 H6 120.000 3.000
72X C8 C6 C4 120.000 3.000
72X H6 C6 C4 120.000 3.000
72X C6 C4 H4 120.000 3.000
72X C6 C4 C3 120.000 3.000
72X H4 C4 C3 120.000 3.000
72X C7 C5 H5 120.000 3.000
72X C7 C5 C3 120.000 3.000
72X H5 C5 C3 120.000 3.000
72X C5 C3 C1 120.000 3.000
72X C5 C3 C4 120.000 3.000
72X C1 C3 C4 120.000 3.000
72X C3 C1 O2 109.500 3.000
72X C3 C1 C15 109.500 3.000
72X C3 C1 C48 109.500 3.000
72X O2 C1 C15 109.470 3.000
72X O2 C1 C48 109.470 3.000
72X C15 C1 C48 111.000 3.000
72X C1 O2 HO2 109.470 3.000
72X C1 C15 H15 109.470 3.000
72X C1 C15 H15A 109.470 3.000
72X C1 C15 C18 111.000 3.000
72X H15 C15 H15A 107.900 3.000
72X H15 C15 C18 109.470 3.000
72X H15A C15 C18 109.470 3.000
72X C15 C18 H18 109.470 3.000
72X C15 C18 H18A 109.470 3.000
72X C15 C18 C21 111.000 3.000
72X H18 C18 H18A 107.900 3.000
72X H18 C18 C21 109.470 3.000
72X H18A C18 C21 109.470 3.000
72X C18 C21 H21 109.470 3.000
72X C18 C21 H21A 109.470 3.000
72X C18 C21 C24 111.000 3.000
72X H21 C21 H21A 107.900 3.000
72X H21 C21 C24 109.470 3.000
72X H21A C21 C24 109.470 3.000
72X C21 C24 H24 109.470 3.000
72X C21 C24 H24A 109.470 3.000
72X C21 C24 O27 109.470 3.000
72X H24 C24 H24A 107.900 3.000
72X H24 C24 O27 109.470 3.000
72X H24A C24 O27 109.470 3.000
72X C24 O27 C28 111.800 3.000
72X O27 C28 H28B 109.470 3.000
72X O27 C28 H28A 109.470 3.000
72X O27 C28 H28 109.470 3.000
72X H28B C28 H28A 109.470 3.000
72X H28B C28 H28 109.470 3.000
72X H28A C28 H28 109.470 3.000
72X C1 C48 H48 108.340 3.000
72X C1 C48 C49 111.000 3.000
72X C1 C48 C47 111.000 3.000
72X H48 C48 C49 108.340 3.000
72X H48 C48 C47 108.340 3.000
72X C49 C48 C47 109.470 3.000
72X C48 C49 H49A 109.470 3.000
72X C48 C49 H49 109.470 3.000
72X C48 C49 N45 105.000 3.000
72X H49A C49 H49 107.900 3.000
72X H49A C49 N45 109.470 3.000
72X H49 C49 N45 109.470 3.000
72X C48 C47 H47 109.470 3.000
72X C48 C47 H47A 109.470 3.000
72X C48 C47 C46 111.000 3.000
72X H47 C47 H47A 107.900 3.000
72X H47 C47 C46 109.470 3.000
72X H47A C47 C46 109.470 3.000
72X C47 C46 H46 109.470 3.000
72X C47 C46 H46A 109.470 3.000
72X C47 C46 C50 111.000 3.000
72X H46 C46 H46A 107.900 3.000
72X H46 C46 C50 109.470 3.000
72X H46A C46 C50 109.470 3.000
72X C46 C50 H50 109.470 3.000
72X C46 C50 H50A 109.470 3.000
72X C46 C50 N45 105.000 3.000
72X H50 C50 H50A 107.900 3.000
72X H50 C50 N45 109.470 3.000
72X H50A C50 N45 109.470 3.000
72X C50 N45 C43 127.000 3.000
72X C50 N45 C49 120.000 3.000
72X C43 N45 C49 127.000 3.000
72X N45 C43 O44 123.000 3.000
72X N45 C43 N42 120.000 3.000
72X O44 C43 N42 123.000 3.000
72X C43 N42 HN42 120.000 3.000
72X C43 N42 C32 121.500 3.000
72X HN42 N42 C32 118.500 3.000
72X N42 C32 H32 108.550 3.000
72X N42 C32 C33 110.000 3.000
72X N42 C32 C34 110.000 3.000
72X H32 C32 C33 108.340 3.000
72X H32 C32 C34 108.340 3.000
72X C33 C32 C34 109.470 3.000
72X C32 C33 H33 109.470 3.000
72X C32 C33 H33A 109.470 3.000
72X C32 C33 N35 110.000 3.000
72X H33 C33 H33A 107.900 3.000
72X H33 C33 N35 109.470 3.000
72X H33A C33 N35 109.470 3.000
72X C33 N35 HN35 118.500 3.000
72X C33 N35 C51 120.000 3.000
72X HN35 N35 C51 118.500 3.000
72X N35 C51 H51B 109.470 3.000
72X N35 C51 H51A 109.470 3.000
72X N35 C51 H51 109.470 3.000
72X H51B C51 H51A 109.470 3.000
72X H51B C51 H51 109.470 3.000
72X H51A C51 H51 109.470 3.000
72X C32 C34 H34 109.470 3.000
72X C32 C34 H34A 109.470 3.000
72X C32 C34 C36 111.000 3.000
72X H34 C34 H34A 107.900 3.000
72X H34 C34 C36 109.470 3.000
72X H34A C34 C36 109.470 3.000
72X C34 C36 H36 108.340 3.000
72X C34 C36 C40 109.470 3.000
72X C34 C36 C37 109.470 3.000
72X H36 C36 C40 108.340 3.000
72X H36 C36 C37 108.340 3.000
72X C40 C36 C37 109.470 3.000
72X C36 C40 H40 109.470 3.000
72X C36 C40 H40A 109.470 3.000
72X C36 C40 C41 111.000 3.000
72X H40 C40 H40A 107.900 3.000
72X H40 C40 C41 109.470 3.000
72X H40A C40 C41 109.470 3.000
72X C40 C41 H41 109.470 3.000
72X C40 C41 H41A 109.470 3.000
72X C40 C41 C39 111.000 3.000
72X H41 C41 H41A 107.900 3.000
72X H41 C41 C39 109.470 3.000
72X H41A C41 C39 109.470 3.000
72X C41 C39 H39 109.470 3.000
72X C41 C39 H39A 109.470 3.000
72X C41 C39 C38 111.000 3.000
72X H39 C39 H39A 107.900 3.000
72X H39 C39 C38 109.470 3.000
72X H39A C39 C38 109.470 3.000
72X C39 C38 H38 109.470 3.000
72X C39 C38 H38A 109.470 3.000
72X C39 C38 C37 111.000 3.000
72X H38 C38 H38A 107.900 3.000
72X H38 C38 C37 109.470 3.000
72X H38A C38 C37 109.470 3.000
72X C38 C37 H37A 109.470 3.000
72X C38 C37 H37 109.470 3.000
72X C38 C37 C36 111.000 3.000
72X H37A C37 H37 107.900 3.000
72X H37A C37 C36 109.470 3.000
72X H37 C37 C36 109.470 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
72X CONST_1 CL1 C7 C8 C6 180.000 0.000 0
72X CONST_2 C7 C8 C6 C4 0.000 0.000 0
72X CONST_3 C8 C6 C4 C3 0.000 0.000 0
72X CONST_4 CL1 C7 C5 C3 180.000 0.000 0
72X CONST_5 C7 C5 C3 C1 180.000 0.000 0
72X CONST_6 C5 C3 C4 C6 0.000 0.000 0
72X var_1 C5 C3 C1 C48 -30.277 20.000 1
72X var_2 C3 C1 O2 HO2 -179.966 20.000 1
72X var_3 C3 C1 C15 C18 59.998 20.000 1
72X var_4 C1 C15 C18 C21 -179.994 20.000 3
72X var_5 C15 C18 C21 C24 -179.975 20.000 3
72X var_6 C18 C21 C24 O27 -179.976 20.000 3
72X var_7 C21 C24 O27 C28 179.962 20.000 1
72X var_8 C24 O27 C28 H28 179.945 20.000 1
72X var_9 C3 C1 C48 C47 -60.019 20.000 1
72X var_10 C1 C48 C49 N45 180.000 20.000 3
72X var_11 C1 C48 C47 C46 180.000 20.000 3
72X var_12 C48 C47 C46 C50 60.000 20.000 3
72X var_13 C47 C46 C50 N45 -60.000 20.000 3
72X var_14 C46 C50 N45 C43 -120.000 20.000 1
72X var_15 C50 N45 C49 C48 -60.000 20.000 1
72X CONST_7 C50 N45 C43 N42 0.000 0.000 0
72X CONST_8 N45 C43 N42 C32 180.000 0.000 0
72X var_16 C43 N42 C32 C34 155.005 20.000 3
72X var_17 N42 C32 C33 N35 55.007 20.000 3
72X var_18 C32 C33 N35 C51 179.966 20.000 3
72X var_19 C33 N35 C51 H51 -179.960 20.000 1
72X var_20 N42 C32 C34 C36 -65.078 20.000 3
72X var_21 C32 C34 C36 C40 -64.937 20.000 3
72X var_22 C34 C36 C37 C38 180.000 20.000 3
72X var_23 C34 C36 C40 C41 180.000 20.000 3
72X var_24 C36 C40 C41 C39 60.000 20.000 3
72X var_25 C40 C41 C39 C38 -60.000 20.000 3
72X var_26 C41 C39 C38 C37 60.000 20.000 3
72X var_27 C39 C38 C37 C36 -60.000 20.000 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
72X chir_01 C1 O2 C3 C15 negativ
72X chir_02 C32 C33 C34 N42 positiv
72X chir_03 C36 C34 C37 C40 negativ
72X chir_04 C48 C1 C47 C49 positiv
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
72X plan-1 C3 0.020
72X plan-1 C1 0.020
72X plan-1 C4 0.020
72X plan-1 C5 0.020
72X plan-1 C6 0.020
72X plan-1 C7 0.020
72X plan-1 C8 0.020
72X plan-1 H4 0.020
72X plan-1 H5 0.020
72X plan-1 H6 0.020
72X plan-1 CL1 0.020
72X plan-1 H8 0.020
72X plan-2 N35 0.020
72X plan-2 C33 0.020
72X plan-2 C51 0.020
72X plan-2 HN35 0.020
72X plan-3 N42 0.020
72X plan-3 C32 0.020
72X plan-3 C43 0.020
72X plan-3 HN42 0.020
72X plan-4 C43 0.020
72X plan-4 N42 0.020
72X plan-4 O44 0.020
72X plan-4 N45 0.020
72X plan-4 HN42 0.020
72X plan-5 N45 0.020
72X plan-5 C43 0.020
72X plan-5 C49 0.020
72X plan-5 C50 0.020
# ------------------------------------------------------
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