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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
NIR NIR '3-(AMINOCARBONYL)-1-[(3R,4S,5R)-3,4-' non-polymer 35 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NIR
#
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
NIR O6 O O 0.000 0.000 0.000 0.000
NIR C6 C C 0.000 -0.526 0.789 0.756
NIR N1 N NH2 0.000 0.232 1.620 1.497
NIR H1N2 H H 0.000 1.242 1.590 1.426
NIR H1N1 H H 0.000 -0.203 2.281 2.130
NIR C5 C CH1 0.000 -2.028 0.839 0.866
NIR H55 H H 0.000 -2.327 0.619 1.900
NIR C4N C C1 0.000 -2.514 2.212 0.485
NIR H4N H H 0.000 -2.000 3.075 0.874
NIR C5N C C1 0.000 -3.536 2.386 -0.301
NIR H5N H H 0.000 -3.838 3.393 -0.536
NIR C8 C CH2 0.000 -4.314 1.249 -0.895
NIR H8 H H 0.000 -3.987 1.098 -1.926
NIR H81 H H 0.000 -5.376 1.504 -0.885
NIR N9 N NT 0.000 -4.099 0.018 -0.127
NIR C4 C CH2 0.000 -2.645 -0.197 -0.076
NIR H41 H H 0.000 -2.219 -0.083 -1.075
NIR H4 H H 0.000 -2.433 -1.201 0.297
NIR "C1'" C CH1 0.000 -4.661 -1.080 -0.924
NIR "H1'" H H 0.000 -4.216 -1.089 -1.929
NIR "O4'" O O2 0.000 -4.436 -2.338 -0.268
NIR "C4'" C CH1 0.000 -5.561 -3.202 -0.466
NIR "H4'" H H 0.000 -5.983 -3.493 0.506
NIR "C5'" C CH3 0.000 -5.128 -4.450 -1.238
NIR "H5'3" H H 0.000 -5.969 -5.072 -1.405
NIR "H5'2" H H 0.000 -4.712 -4.163 -2.169
NIR "H5'1" H H 0.000 -4.403 -4.980 -0.677
NIR "C3'" C CH1 0.000 -6.613 -2.421 -1.281
NIR "H3'" H H 0.000 -6.537 -2.663 -2.350
NIR "O3'" O OH1 0.000 -7.933 -2.674 -0.796
NIR HA H H 0.000 -8.168 -3.595 -0.969
NIR "C2'" C CH1 0.000 -6.202 -0.944 -1.019
NIR "H2'" H H 0.000 -6.490 -0.299 -1.861
NIR "O2'" O OH1 0.000 -6.754 -0.466 0.208
NIR HB H H 0.000 -7.714 -0.391 0.121
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
NIR O6 n/a C6 START
NIR C6 O6 C5 .
NIR N1 C6 H1N1 .
NIR H1N2 N1 . .
NIR H1N1 N1 . .
NIR C5 C6 C4N .
NIR H55 C5 . .
NIR C4N C5 C5N .
NIR H4N C4N . .
NIR C5N C4N C8 .
NIR H5N C5N . .
NIR C8 C5N N9 .
NIR H8 C8 . .
NIR H81 C8 . .
NIR N9 C8 "C1'" .
NIR C4 N9 H4 .
NIR H41 C4 . .
NIR H4 C4 . .
NIR "C1'" N9 "O4'" .
NIR "H1'" "C1'" . .
NIR "O4'" "C1'" "C4'" .
NIR "C4'" "O4'" "C3'" .
NIR "H4'" "C4'" . .
NIR "C5'" "C4'" "H5'1" .
NIR "H5'3" "C5'" . .
NIR "H5'2" "C5'" . .
NIR "H5'1" "C5'" . .
NIR "C3'" "C4'" "C2'" .
NIR "H3'" "C3'" . .
NIR "O3'" "C3'" HA .
NIR HA "O3'" . .
NIR "C2'" "C3'" "O2'" .
NIR "H2'" "C2'" . .
NIR "O2'" "C2'" HB .
NIR HB "O2'" . END
NIR C4 C5 . ADD
NIR "C1'" "C2'" . 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
NIR N1 C6 single 1.332 0.020
NIR H1N1 N1 single 1.010 0.020
NIR H1N2 N1 single 1.010 0.020
NIR C4 C5 single 1.524 0.020
NIR C4 N9 single 1.469 0.020
NIR H4 C4 single 1.092 0.020
NIR H41 C4 single 1.092 0.020
NIR C5 C6 single 1.500 0.020
NIR C4N C5 single 1.510 0.020
NIR H55 C5 single 1.099 0.020
NIR C6 O6 double 1.220 0.020
NIR N9 C8 single 1.469 0.020
NIR C8 C5N single 1.510 0.020
NIR H8 C8 single 1.092 0.020
NIR H81 C8 single 1.092 0.020
NIR "C1'" N9 single 1.469 0.020
NIR "C1'" "C2'" single 1.524 0.020
NIR "O4'" "C1'" single 1.426 0.020
NIR "H1'" "C1'" single 1.099 0.020
NIR "O2'" "C2'" single 1.432 0.020
NIR "C2'" "C3'" single 1.524 0.020
NIR "H2'" "C2'" single 1.099 0.020
NIR HB "O2'" single 0.967 0.020
NIR "O3'" "C3'" single 1.432 0.020
NIR "C3'" "C4'" single 1.524 0.020
NIR "H3'" "C3'" single 1.099 0.020
NIR C5N C4N double 1.330 0.020
NIR H4N C4N single 1.077 0.020
NIR HA "O3'" single 0.967 0.020
NIR "C4'" "O4'" single 1.426 0.020
NIR "C5'" "C4'" single 1.524 0.020
NIR "H4'" "C4'" single 1.099 0.020
NIR H5N C5N single 1.077 0.020
NIR "H5'1" "C5'" single 1.059 0.020
NIR "H5'2" "C5'" single 1.059 0.020
NIR "H5'3" "C5'" 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
NIR O6 C6 N1 123.000 3.000
NIR O6 C6 C5 120.500 3.000
NIR N1 C6 C5 120.000 3.000
NIR C6 N1 H1N2 120.000 3.000
NIR C6 N1 H1N1 120.000 3.000
NIR H1N2 N1 H1N1 120.000 3.000
NIR C6 C5 H55 108.810 3.000
NIR C6 C5 C4N 109.470 3.000
NIR C6 C5 C4 109.470 3.000
NIR H55 C5 C4N 108.810 3.000
NIR H55 C5 C4 108.340 3.000
NIR C4N C5 C4 109.470 3.000
NIR C5 C4N H4N 120.000 3.000
NIR C5 C4N C5N 120.000 3.000
NIR H4N C4N C5N 120.000 3.000
NIR C4N C5N H5N 120.000 3.000
NIR C4N C5N C8 120.000 3.000
NIR H5N C5N C8 120.000 3.000
NIR C5N C8 H8 109.470 3.000
NIR C5N C8 H81 109.470 3.000
NIR C5N C8 N9 109.500 3.000
NIR H8 C8 H81 107.900 3.000
NIR H8 C8 N9 109.470 3.000
NIR H81 C8 N9 109.470 3.000
NIR C8 N9 C4 109.470 3.000
NIR C8 N9 "C1'" 109.470 3.000
NIR C4 N9 "C1'" 109.470 3.000
NIR N9 C4 H41 109.470 3.000
NIR N9 C4 H4 109.470 3.000
NIR N9 C4 C5 109.500 3.000
NIR H41 C4 H4 107.900 3.000
NIR H41 C4 C5 109.470 3.000
NIR H4 C4 C5 109.470 3.000
NIR N9 "C1'" "H1'" 109.500 3.000
NIR N9 "C1'" "O4'" 109.500 3.000
NIR N9 "C1'" "C2'" 109.500 3.000
NIR "H1'" "C1'" "O4'" 109.470 3.000
NIR "H1'" "C1'" "C2'" 108.340 3.000
NIR "O4'" "C1'" "C2'" 109.470 3.000
NIR "C1'" "O4'" "C4'" 111.800 3.000
NIR "O4'" "C4'" "H4'" 109.470 3.000
NIR "O4'" "C4'" "C5'" 109.470 3.000
NIR "O4'" "C4'" "C3'" 109.470 3.000
NIR "H4'" "C4'" "C5'" 108.340 3.000
NIR "H4'" "C4'" "C3'" 108.340 3.000
NIR "C5'" "C4'" "C3'" 111.000 3.000
NIR "C4'" "C5'" "H5'3" 109.470 3.000
NIR "C4'" "C5'" "H5'2" 109.470 3.000
NIR "C4'" "C5'" "H5'1" 109.470 3.000
NIR "H5'3" "C5'" "H5'2" 109.470 3.000
NIR "H5'3" "C5'" "H5'1" 109.470 3.000
NIR "H5'2" "C5'" "H5'1" 109.470 3.000
NIR "C4'" "C3'" "H3'" 108.340 3.000
NIR "C4'" "C3'" "O3'" 109.470 3.000
NIR "C4'" "C3'" "C2'" 111.000 3.000
NIR "H3'" "C3'" "O3'" 109.470 3.000
NIR "H3'" "C3'" "C2'" 108.340 3.000
NIR "O3'" "C3'" "C2'" 109.470 3.000
NIR "C3'" "O3'" HA 109.470 3.000
NIR "C3'" "C2'" "H2'" 108.340 3.000
NIR "C3'" "C2'" "O2'" 109.470 3.000
NIR "C3'" "C2'" "C1'" 111.000 3.000
NIR "H2'" "C2'" "O2'" 109.470 3.000
NIR "H2'" "C2'" "C1'" 108.340 3.000
NIR "O2'" "C2'" "C1'" 109.470 3.000
NIR "C2'" "O2'" HB 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
NIR CONST_1 O6 C6 N1 H1N1 180.000 0.000 0
NIR var_1 O6 C6 C5 C4N -120.042 20.000 3
NIR var_2 C6 C5 C4N C5N 150.000 20.000 1
NIR var_3 C5 C4N C5N C8 0.000 20.000 1
NIR var_4 C4N C5N C8 N9 30.000 20.000 1
NIR var_5 C5N C8 N9 "C1'" 180.000 20.000 1
NIR var_6 C8 N9 C4 C5 60.000 20.000 1
NIR var_7 N9 C4 C5 C6 180.000 20.000 3
NIR var_8 C8 N9 "C1'" "O4'" 177.314 20.000 1
NIR var_9 N9 "C1'" "C2'" "C3'" -150.000 20.000 3
NIR var_10 N9 "C1'" "O4'" "C4'" 150.000 20.000 1
NIR var_11 "C1'" "O4'" "C4'" "C3'" 0.000 20.000 1
NIR var_12 "O4'" "C4'" "C5'" "H5'1" 61.557 20.000 3
NIR var_13 "O4'" "C4'" "C3'" "C2'" -30.000 20.000 3
NIR var_14 "C4'" "C3'" "O3'" HA -67.070 20.000 1
NIR var_15 "C4'" "C3'" "C2'" "O2'" -90.000 20.000 3
NIR var_16 "C3'" "C2'" "O2'" HB -68.392 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
NIR chir_01 C5 C4 C6 C4N negativ
NIR chir_02 N9 C4 C8 "C1'" negativ
NIR chir_03 "C1'" N9 "C2'" "O4'" positiv
NIR chir_04 "C2'" "C1'" "O2'" "C3'" positiv
NIR chir_05 "C3'" "C2'" "O3'" "C4'" positiv
NIR chir_06 "C4'" "C3'" "O4'" "C5'" 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
NIR plan-1 N1 0.020
NIR plan-1 C6 0.020
NIR plan-1 H1N1 0.020
NIR plan-1 H1N2 0.020
NIR plan-2 C6 0.020
NIR plan-2 N1 0.020
NIR plan-2 C5 0.020
NIR plan-2 O6 0.020
NIR plan-2 H1N2 0.020
NIR plan-2 H1N1 0.020
NIR plan-3 C4N 0.020
NIR plan-3 C5 0.020
NIR plan-3 C5N 0.020
NIR plan-3 H4N 0.020
NIR plan-3 H5N 0.020
NIR plan-4 C5N 0.020
NIR plan-4 C8 0.020
NIR plan-4 C4N 0.020
NIR plan-4 H5N 0.020
NIR plan-4 H4N 0.020
# ------------------------------------------------------
|
