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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
CGF CGF 'C-(1-AZIDO-ALPHA-D-GLUCOPYRANOSYL) F' pyranose 31 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CGF
#
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
CGF C1 C CT 0.000 0.000 0.000 0.000
CGF C7 C CH1 0.000 -0.088 -0.041 1.527
CGF H7 H H 0.000 -1.129 0.125 1.838
CGF O7 O OH1 0.000 0.351 -1.318 1.995
CGF HO7 H H 0.000 1.298 -1.413 1.828
CGF N7 N NH2 0.000 0.765 1.010 2.095
CGF HN72 H H 0.000 1.296 1.623 1.487
CGF HN71 H H 0.000 0.829 1.130 3.100
CGF N1 N N 0.000 1.404 -0.083 -0.409
CGF N2 N N 1.000 2.021 -0.979 -0.124
CGF N3 N NS -1.000 2.636 -1.875 0.160
CGF C2 C CH1 0.000 -0.600 1.313 -0.509
CGF H2 H H 0.000 -0.559 1.334 -1.607
CGF O2 O OH1 0.000 0.140 2.415 0.019
CGF HO2 H H 0.000 -0.246 3.243 -0.299
CGF C3 C CH1 0.000 -2.059 1.406 -0.049
CGF H3 H H 0.000 -2.096 1.491 1.046
CGF O3 O OH1 0.000 -2.679 2.550 -0.640
CGF HO3 H H 0.000 -3.602 2.599 -0.356
CGF C4 C CH1 0.000 -2.796 0.137 -0.493
CGF H4 H H 0.000 -2.851 0.107 -1.590
CGF O4 O OH1 0.000 -4.117 0.133 0.052
CGF HO4 H H 0.000 -4.576 -0.672 -0.223
CGF C5 C CH1 0.000 -2.030 -1.087 0.015
CGF H5 H H 0.000 -1.956 -1.043 1.111
CGF C6 C CH2 0.000 -2.775 -2.358 -0.394
CGF H61 H H 0.000 -2.770 -2.448 -1.483
CGF H62 H H 0.000 -3.807 -2.304 -0.040
CGF O6 O OH1 0.000 -2.131 -3.495 0.183
CGF HO6 H H 0.000 -2.602 -4.298 -0.077
CGF O5 O O2 0.000 -0.719 -1.103 -0.547
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
CGF C1 n/a C2 START
CGF C7 C1 N7 .
CGF H7 C7 . .
CGF O7 C7 HO7 .
CGF HO7 O7 . .
CGF N7 C7 HN71 .
CGF HN72 N7 . .
CGF HN71 N7 . .
CGF N1 C1 N2 .
CGF N2 N1 N3 .
CGF N3 N2 . .
CGF C2 C1 C3 .
CGF H2 C2 . .
CGF O2 C2 HO2 .
CGF HO2 O2 . .
CGF C3 C2 C4 .
CGF H3 C3 . .
CGF O3 C3 HO3 .
CGF HO3 O3 . .
CGF C4 C3 C5 .
CGF H4 C4 . .
CGF O4 C4 HO4 .
CGF HO4 O4 . .
CGF C5 C4 O5 .
CGF H5 C5 . .
CGF C6 C5 O6 .
CGF H61 C6 . .
CGF H62 C6 . .
CGF O6 C6 HO6 .
CGF HO6 O6 . .
CGF O5 C5 . END
CGF O5 C1 . 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
CGF O5 C1 single 1.426 0.020
CGF O5 C5 single 1.426 0.020
CGF C7 C1 single 1.524 0.020
CGF N1 C1 single 1.455 0.020
CGF C2 C1 single 1.524 0.020
CGF N7 C7 single 1.450 0.020
CGF O7 C7 single 1.432 0.020
CGF H7 C7 single 1.099 0.020
CGF HN71 N7 single 1.010 0.020
CGF HN72 N7 single 1.010 0.020
CGF HO7 O7 single 0.967 0.020
CGF N2 N1 double 1.240 0.020
CGF N3 N2 double 1.295 0.020
CGF O2 C2 single 1.432 0.020
CGF C3 C2 single 1.524 0.020
CGF H2 C2 single 1.099 0.020
CGF HO2 O2 single 0.967 0.020
CGF O3 C3 single 1.432 0.020
CGF C4 C3 single 1.524 0.020
CGF H3 C3 single 1.099 0.020
CGF HO3 O3 single 0.967 0.020
CGF O4 C4 single 1.432 0.020
CGF C5 C4 single 1.524 0.020
CGF H4 C4 single 1.099 0.020
CGF HO4 O4 single 0.967 0.020
CGF C6 C5 single 1.524 0.020
CGF H5 C5 single 1.099 0.020
CGF O6 C6 single 1.432 0.020
CGF H61 C6 single 1.092 0.020
CGF H62 C6 single 1.092 0.020
CGF HO6 O6 single 0.967 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
CGF C7 C1 N1 111.600 3.000
CGF C7 C1 C2 111.000 3.000
CGF N1 C1 C2 111.600 3.000
CGF C7 C1 O5 109.470 3.000
CGF N1 C1 O5 109.500 3.000
CGF C2 C1 O5 109.470 3.000
CGF C1 C7 H7 108.340 3.000
CGF C1 C7 O7 109.470 3.000
CGF C1 C7 N7 109.500 3.000
CGF H7 C7 O7 109.470 3.000
CGF H7 C7 N7 109.470 3.000
CGF O7 C7 N7 109.500 3.000
CGF C7 O7 HO7 109.470 3.000
CGF C7 N7 HN72 120.000 3.000
CGF C7 N7 HN71 120.000 3.000
CGF HN72 N7 HN71 120.000 3.000
CGF C1 N1 N2 120.000 3.000
CGF N1 N2 N3 120.000 3.000
CGF C1 C2 H2 108.340 3.000
CGF C1 C2 O2 109.470 3.000
CGF C1 C2 C3 111.000 3.000
CGF H2 C2 O2 109.470 3.000
CGF H2 C2 C3 108.340 3.000
CGF O2 C2 C3 109.470 3.000
CGF C2 O2 HO2 109.470 3.000
CGF C2 C3 H3 108.340 3.000
CGF C2 C3 O3 109.470 3.000
CGF C2 C3 C4 111.000 3.000
CGF H3 C3 O3 109.470 3.000
CGF H3 C3 C4 108.340 3.000
CGF O3 C3 C4 109.470 3.000
CGF C3 O3 HO3 109.470 3.000
CGF C3 C4 H4 108.340 3.000
CGF C3 C4 O4 109.470 3.000
CGF C3 C4 C5 111.000 3.000
CGF H4 C4 O4 109.470 3.000
CGF H4 C4 C5 108.340 3.000
CGF O4 C4 C5 109.470 3.000
CGF C4 O4 HO4 109.470 3.000
CGF C4 C5 H5 108.340 3.000
CGF C4 C5 C6 111.000 3.000
CGF C4 C5 O5 109.470 3.000
CGF H5 C5 C6 108.340 3.000
CGF H5 C5 O5 109.470 3.000
CGF C6 C5 O5 109.470 3.000
CGF C5 C6 H61 109.470 3.000
CGF C5 C6 H62 109.470 3.000
CGF C5 C6 O6 109.470 3.000
CGF H61 C6 H62 107.900 3.000
CGF H61 C6 O6 109.470 3.000
CGF H62 C6 O6 109.470 3.000
CGF C6 O6 HO6 109.470 3.000
CGF C5 O5 C1 111.800 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
CGF var_1 C2 C1 C7 N7 -65.542 20.000 1
CGF var_2 C1 C7 O7 HO7 67.718 20.000 1
CGF var_3 C1 C7 N7 HN71 -179.985 20.000 1
CGF var_4 C2 C1 N1 N2 179.812 20.000 1
CGF CONST_1 C1 N1 N2 N3 36.265 0.000 0
CGF var_5 N1 C1 C2 C3 180.000 20.000 1
CGF var_6 C1 C2 O2 HO2 -179.536 20.000 1
CGF var_7 C1 C2 C3 C4 -60.000 20.000 3
CGF var_8 C2 C3 O3 HO3 179.311 20.000 1
CGF var_9 C2 C3 C4 C5 60.000 20.000 3
CGF var_10 C3 C4 O4 HO4 -179.538 20.000 1
CGF var_11 C3 C4 C5 O5 -60.000 20.000 3
CGF var_12 C4 C5 C6 O6 -174.674 20.000 3
CGF var_13 C5 C6 O6 HO6 -179.971 20.000 1
CGF var_14 C4 C5 O5 C1 60.000 20.000 1
CGF var_15 C5 O5 C1 C2 -60.000 20.000 1
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
CGF chir_01 C1 O5 C7 N1 negativ
CGF chir_02 C7 C1 N7 O7 positiv
CGF chir_03 C2 C1 O2 C3 positiv
CGF chir_04 C3 C2 O3 C4 negativ
CGF chir_05 C4 C3 O4 C5 positiv
CGF chir_06 C5 O5 C4 C6 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
CGF plan-1 N7 0.020
CGF plan-1 C7 0.020
CGF plan-1 HN71 0.020
CGF plan-1 HN72 0.020
CGF plan-2 N1 0.020
CGF plan-2 C1 0.020
CGF plan-2 N2 0.020
CGF plan-2 N3 0.020
# ------------------------------------------------------
|
