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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
INJ INJ '5-(6-D-RIBITYLAMINO-2,4-DIHYDROXYPYR' non-polymer 53 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_INJ
#
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
INJ O1P O O 0.000 0.000 0.000 0.000
INJ P P P 0.000 -0.061 -0.983 -1.105
INJ O2P O OH1 0.000 1.146 -2.038 -0.950
INJ HOP2 H H 0.000 2.063 -1.729 -0.962
INJ O3P O OH1 0.000 0.073 -0.216 -2.513
INJ HOP3 H H 0.000 0.053 -0.716 -3.340
INJ C17 C CH2 0.000 -1.653 -1.868 -1.043
INJ H171 H H 0.000 -1.743 -2.388 -0.087
INJ H172 H H 0.000 -1.696 -2.594 -1.857
INJ C16 C CH2 0.000 -2.800 -0.865 -1.190
INJ H161 H H 0.000 -2.708 -0.345 -2.146
INJ H162 H H 0.000 -2.754 -0.138 -0.376
INJ C15 C CH2 0.000 -4.135 -1.608 -1.138
INJ H151 H H 0.000 -4.225 -2.129 -0.182
INJ H152 H H 0.000 -4.179 -2.335 -1.952
INJ C14 C CH2 0.000 -5.282 -0.606 -1.285
INJ H141 H H 0.000 -5.190 -0.085 -2.240
INJ H142 H H 0.000 -5.237 0.120 -0.470
INJ C13 C CH2 0.000 -6.618 -1.349 -1.233
INJ H131 H H 0.000 -6.709 -1.870 -0.278
INJ H132 H H 0.000 -6.662 -2.075 -2.048
INJ C5 C CR6 0.000 -7.747 -0.362 -1.377
INJ C4 C CR6 0.000 -8.249 -0.032 -2.630
INJ O4 O OH1 0.000 -7.726 -0.592 -3.748
INJ HO4 H H 0.000 -6.999 -0.043 -4.071
INJ N3 N NRD6 0.000 -9.247 0.842 -2.719
INJ C2 C CR6 0.000 -9.764 1.393 -1.633
INJ O2 O OH1 0.000 -10.779 2.280 -1.765
INJ HO2 H H 0.000 -10.416 3.171 -1.854
INJ C6 C CR6 0.000 -8.320 0.235 -0.257
INJ N1 N NRD6 0.000 -9.316 1.101 -0.424
INJ N7 N NH1 0.000 -7.856 -0.067 1.014
INJ HN7 H H 0.000 -7.099 -0.726 1.132
INJ C8 C CH2 0.000 -8.462 0.570 2.185
INJ H81 H H 0.000 -9.525 0.321 2.225
INJ H82 H H 0.000 -8.347 1.653 2.110
INJ C9 C CH1 0.000 -7.771 0.069 3.454
INJ H91 H H 0.000 -6.702 0.319 3.412
INJ O9 O OH1 0.000 -7.925 -1.348 3.551
INJ HO9 H H 0.000 -8.865 -1.568 3.587
INJ C10 C CH1 0.000 -8.404 0.735 4.677
INJ H101 H H 0.000 -9.473 0.484 4.718
INJ O10 O OH1 0.000 -8.251 2.151 4.580
INJ HO1O H H 0.000 -7.310 2.371 4.543
INJ C11 C CH1 0.000 -7.712 0.233 5.946
INJ H111 H H 0.000 -6.643 0.484 5.905
INJ O11 O OH1 0.000 -7.866 -1.185 6.043
INJ HO11 H H 0.000 -8.807 -1.404 6.080
INJ C12 C CH2 0.000 -8.345 0.898 7.169
INJ H121 H H 0.000 -9.408 0.649 7.209
INJ H122 H H 0.000 -8.229 1.981 7.094
INJ O12 O OH1 0.000 -7.700 0.429 8.355
INJ HO12 H H 0.000 -8.100 0.850 9.127
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
INJ O1P n/a P START
INJ P O1P C17 .
INJ O2P P HOP2 .
INJ HOP2 O2P . .
INJ O3P P HOP3 .
INJ HOP3 O3P . .
INJ C17 P C16 .
INJ H171 C17 . .
INJ H172 C17 . .
INJ C16 C17 C15 .
INJ H161 C16 . .
INJ H162 C16 . .
INJ C15 C16 C14 .
INJ H151 C15 . .
INJ H152 C15 . .
INJ C14 C15 C13 .
INJ H141 C14 . .
INJ H142 C14 . .
INJ C13 C14 C5 .
INJ H131 C13 . .
INJ H132 C13 . .
INJ C5 C13 C6 .
INJ C4 C5 N3 .
INJ O4 C4 HO4 .
INJ HO4 O4 . .
INJ N3 C4 C2 .
INJ C2 N3 O2 .
INJ O2 C2 HO2 .
INJ HO2 O2 . .
INJ C6 C5 N7 .
INJ N1 C6 . .
INJ N7 C6 C8 .
INJ HN7 N7 . .
INJ C8 N7 C9 .
INJ H81 C8 . .
INJ H82 C8 . .
INJ C9 C8 C10 .
INJ H91 C9 . .
INJ O9 C9 HO9 .
INJ HO9 O9 . .
INJ C10 C9 C11 .
INJ H101 C10 . .
INJ O10 C10 HO1O .
INJ HO1O O10 . .
INJ C11 C10 C12 .
INJ H111 C11 . .
INJ O11 C11 HO11 .
INJ HO11 O11 . .
INJ C12 C11 O12 .
INJ H121 C12 . .
INJ H122 C12 . .
INJ O12 C12 HO12 .
INJ HO12 O12 . END
INJ N1 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
INJ N1 C2 double 1.350 0.020
INJ N1 C6 single 1.350 0.020
INJ O2 C2 single 1.362 0.020
INJ C2 N3 single 1.350 0.020
INJ HO2 O2 single 0.967 0.020
INJ N3 C4 double 1.350 0.020
INJ O4 C4 single 1.362 0.020
INJ C4 C5 single 1.487 0.020
INJ HO4 O4 single 0.967 0.020
INJ C6 C5 double 1.487 0.020
INJ C5 C13 single 1.511 0.020
INJ N7 C6 single 1.350 0.020
INJ C8 N7 single 1.450 0.020
INJ HN7 N7 single 1.010 0.020
INJ C9 C8 single 1.524 0.020
INJ H81 C8 single 1.092 0.020
INJ H82 C8 single 1.092 0.020
INJ O9 C9 single 1.432 0.020
INJ C10 C9 single 1.524 0.020
INJ H91 C9 single 1.099 0.020
INJ HO9 O9 single 0.967 0.020
INJ O10 C10 single 1.432 0.020
INJ C11 C10 single 1.524 0.020
INJ H101 C10 single 1.099 0.020
INJ HO1O O10 single 0.967 0.020
INJ O11 C11 single 1.432 0.020
INJ C12 C11 single 1.524 0.020
INJ H111 C11 single 1.099 0.020
INJ HO11 O11 single 0.967 0.020
INJ O12 C12 single 1.432 0.020
INJ H121 C12 single 1.092 0.020
INJ H122 C12 single 1.092 0.020
INJ HO12 O12 single 0.967 0.020
INJ C13 C14 single 1.524 0.020
INJ H131 C13 single 1.092 0.020
INJ H132 C13 single 1.092 0.020
INJ C14 C15 single 1.524 0.020
INJ H141 C14 single 1.092 0.020
INJ H142 C14 single 1.092 0.020
INJ C15 C16 single 1.524 0.020
INJ H151 C15 single 1.092 0.020
INJ H152 C15 single 1.092 0.020
INJ C16 C17 single 1.524 0.020
INJ H161 C16 single 1.092 0.020
INJ H162 C16 single 1.092 0.020
INJ C17 P single 1.812 0.020
INJ H171 C17 single 1.092 0.020
INJ H172 C17 single 1.092 0.020
INJ P O1P double 1.480 0.020
INJ O2P P single 1.610 0.020
INJ O3P P single 1.610 0.020
INJ HOP2 O2P single 0.967 0.020
INJ HOP3 O3P 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
INJ O1P P O2P 109.500 3.000
INJ O1P P O3P 109.500 3.000
INJ O1P P C17 109.500 3.000
INJ O2P P O3P 109.500 3.000
INJ O2P P C17 109.500 3.000
INJ O3P P C17 109.500 3.000
INJ P O2P HOP2 120.000 3.000
INJ P O3P HOP3 120.000 3.000
INJ P C17 H171 109.500 3.000
INJ P C17 H172 109.500 3.000
INJ P C17 C16 109.500 3.000
INJ H171 C17 H172 107.900 3.000
INJ H171 C17 C16 109.470 3.000
INJ H172 C17 C16 109.470 3.000
INJ C17 C16 H161 109.470 3.000
INJ C17 C16 H162 109.470 3.000
INJ C17 C16 C15 111.000 3.000
INJ H161 C16 H162 107.900 3.000
INJ H161 C16 C15 109.470 3.000
INJ H162 C16 C15 109.470 3.000
INJ C16 C15 H151 109.470 3.000
INJ C16 C15 H152 109.470 3.000
INJ C16 C15 C14 111.000 3.000
INJ H151 C15 H152 107.900 3.000
INJ H151 C15 C14 109.470 3.000
INJ H152 C15 C14 109.470 3.000
INJ C15 C14 H141 109.470 3.000
INJ C15 C14 H142 109.470 3.000
INJ C15 C14 C13 111.000 3.000
INJ H141 C14 H142 107.900 3.000
INJ H141 C14 C13 109.470 3.000
INJ H142 C14 C13 109.470 3.000
INJ C14 C13 H131 109.470 3.000
INJ C14 C13 H132 109.470 3.000
INJ C14 C13 C5 109.470 3.000
INJ H131 C13 H132 107.900 3.000
INJ H131 C13 C5 109.470 3.000
INJ H132 C13 C5 109.470 3.000
INJ C13 C5 C4 120.000 3.000
INJ C13 C5 C6 120.000 3.000
INJ C4 C5 C6 120.000 3.000
INJ C5 C4 O4 120.000 3.000
INJ C5 C4 N3 120.000 3.000
INJ O4 C4 N3 120.000 3.000
INJ C4 O4 HO4 109.470 3.000
INJ C4 N3 C2 120.000 3.000
INJ N3 C2 O2 120.000 3.000
INJ N3 C2 N1 120.000 3.000
INJ O2 C2 N1 120.000 3.000
INJ C2 O2 HO2 109.470 3.000
INJ C5 C6 N1 120.000 3.000
INJ C5 C6 N7 120.000 3.000
INJ N1 C6 N7 120.000 3.000
INJ C6 N1 C2 120.000 3.000
INJ C6 N7 HN7 120.000 3.000
INJ C6 N7 C8 120.000 3.000
INJ HN7 N7 C8 118.500 3.000
INJ N7 C8 H81 109.470 3.000
INJ N7 C8 H82 109.470 3.000
INJ N7 C8 C9 110.000 3.000
INJ H81 C8 H82 107.900 3.000
INJ H81 C8 C9 109.470 3.000
INJ H82 C8 C9 109.470 3.000
INJ C8 C9 H91 108.340 3.000
INJ C8 C9 O9 109.470 3.000
INJ C8 C9 C10 111.000 3.000
INJ H91 C9 O9 109.470 3.000
INJ H91 C9 C10 108.340 3.000
INJ O9 C9 C10 109.470 3.000
INJ C9 O9 HO9 109.470 3.000
INJ C9 C10 H101 108.340 3.000
INJ C9 C10 O10 109.470 3.000
INJ C9 C10 C11 111.000 3.000
INJ H101 C10 O10 109.470 3.000
INJ H101 C10 C11 108.340 3.000
INJ O10 C10 C11 109.470 3.000
INJ C10 O10 HO1O 109.470 3.000
INJ C10 C11 H111 108.340 3.000
INJ C10 C11 O11 109.470 3.000
INJ C10 C11 C12 111.000 3.000
INJ H111 C11 O11 109.470 3.000
INJ H111 C11 C12 108.340 3.000
INJ O11 C11 C12 109.470 3.000
INJ C11 O11 HO11 109.470 3.000
INJ C11 C12 H121 109.470 3.000
INJ C11 C12 H122 109.470 3.000
INJ C11 C12 O12 109.470 3.000
INJ H121 C12 H122 107.900 3.000
INJ H121 C12 O12 109.470 3.000
INJ H122 C12 O12 109.470 3.000
INJ C12 O12 HO12 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
INJ var_1 O1P P O2P HOP2 -59.964 20.000 1
INJ var_2 O1P P O3P HOP3 179.955 20.000 1
INJ var_3 O1P P C17 C16 60.019 20.000 1
INJ var_4 P C17 C16 C15 -179.998 20.000 3
INJ var_5 C17 C16 C15 C14 180.000 20.000 3
INJ var_6 C16 C15 C14 C13 179.970 20.000 3
INJ var_7 C15 C14 C13 C5 179.972 20.000 3
INJ var_8 C14 C13 C5 C6 -90.551 20.000 2
INJ CONST_1 C13 C5 C4 N3 180.000 0.000 0
INJ var_9 C5 C4 O4 HO4 -89.701 20.000 1
INJ CONST_2 C5 C4 N3 C2 0.000 0.000 0
INJ CONST_3 C4 N3 C2 O2 180.000 0.000 0
INJ var_10 N3 C2 O2 HO2 -90.012 20.000 1
INJ CONST_4 C13 C5 C6 N7 0.000 0.000 0
INJ CONST_5 C5 C6 N1 C2 0.000 0.000 0
INJ CONST_6 C6 N1 C2 N3 0.000 0.000 0
INJ var_11 C5 C6 N7 C8 179.768 20.000 1
INJ var_12 C6 N7 C8 C9 -179.971 20.000 3
INJ var_13 N7 C8 C9 C10 179.955 20.000 3
INJ var_14 C8 C9 O9 HO9 -59.983 20.000 1
INJ var_15 C8 C9 C10 C11 -179.990 20.000 3
INJ var_16 C9 C10 O10 HO1O -59.987 20.000 1
INJ var_17 C9 C10 C11 C12 -179.966 20.000 3
INJ var_18 C10 C11 O11 HO11 -60.015 20.000 1
INJ var_19 C10 C11 C12 O12 179.954 20.000 3
INJ var_20 C11 C12 O12 HO12 179.976 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
INJ chir_01 C9 C8 O9 C10 positiv
INJ chir_02 C10 C9 O10 C11 positiv
INJ chir_03 C11 C10 O11 C12 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
INJ plan-1 N1 0.020
INJ plan-1 C2 0.020
INJ plan-1 C6 0.020
INJ plan-1 N3 0.020
INJ plan-1 C4 0.020
INJ plan-1 C5 0.020
INJ plan-1 O2 0.020
INJ plan-1 O4 0.020
INJ plan-1 C13 0.020
INJ plan-1 N7 0.020
INJ plan-1 HN7 0.020
INJ plan-2 N7 0.020
INJ plan-2 C6 0.020
INJ plan-2 C8 0.020
INJ plan-2 HN7 0.020
# ------------------------------------------------------
|
