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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
AG3 AG3 '1-{4-[(3-aminopropyl)amino]butyl}gua' non-polymer 34 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AG3
#
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
AG3 NH2 N N 0.000 0.000 0.000 0.000
AG3 HNH2 H H 0.000 -0.382 -0.389 0.793
AG3 CZ C C 0.000 -0.727 0.197 -1.069
AG3 NH1 N NH2 0.000 -0.198 0.751 -2.208
AG3 HH12 H H 0.000 0.781 1.023 -2.248
AG3 HH11 H H 0.000 -0.777 0.898 -3.032
AG3 NE N NH1 0.000 -2.067 -0.143 -1.104
AG3 HNE H H 0.000 -2.449 -0.549 -0.262
AG3 CD C CH2 0.000 -2.976 0.016 -2.205
AG3 HD1 H H 0.000 -2.574 -0.538 -3.055
AG3 HD2 H H 0.000 -3.021 1.079 -2.453
AG3 CG C CH2 0.000 -4.377 -0.491 -1.881
AG3 HG1 H H 0.000 -4.739 0.056 -1.008
AG3 HG2 H H 0.000 -4.301 -1.553 -1.638
AG3 CB C CH2 0.000 -5.354 -0.302 -3.046
AG3 HB1 H H 0.000 -4.956 -0.833 -3.912
AG3 HB2 H H 0.000 -5.411 0.766 -3.270
AG3 CA C CH2 0.000 -6.746 -0.829 -2.720
AG3 HA1 H H 0.000 -7.112 -0.307 -1.833
AG3 HA2 H H 0.000 -6.667 -1.897 -2.506
AG3 N N NH1 0.000 -7.673 -0.621 -3.824
AG3 HN H H 0.000 -7.427 -0.189 -4.703
AG3 C7 C CH2 0.000 -9.001 -1.121 -3.492
AG3 H71 H H 0.000 -9.342 -0.596 -2.598
AG3 H72 H H 0.000 -8.913 -2.188 -3.276
AG3 C8 C CH2 0.000 -10.006 -0.910 -4.623
AG3 H81 H H 0.000 -10.952 -1.350 -4.300
AG3 H82 H H 0.000 -9.631 -1.453 -5.493
AG3 C9 C CH2 0.000 -10.223 0.556 -4.989
AG3 H91 H H 0.000 -9.255 0.979 -5.268
AG3 H92 H H 0.000 -10.602 1.070 -4.104
AG3 N10 N NH2 0.000 -11.150 0.722 -6.075
AG3 H102 H H 0.000 -11.025 0.194 -6.924
AG3 H101 H H 0.000 -11.920 1.365 -5.982
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
AG3 NH2 n/a CZ START
AG3 HNH2 NH2 . .
AG3 CZ NH2 NE .
AG3 NH1 CZ HH11 .
AG3 HH12 NH1 . .
AG3 HH11 NH1 . .
AG3 NE CZ CD .
AG3 HNE NE . .
AG3 CD NE CG .
AG3 HD1 CD . .
AG3 HD2 CD . .
AG3 CG CD CB .
AG3 HG1 CG . .
AG3 HG2 CG . .
AG3 CB CG CA .
AG3 HB1 CB . .
AG3 HB2 CB . .
AG3 CA CB N .
AG3 HA1 CA . .
AG3 HA2 CA . .
AG3 N CA C7 .
AG3 HN N . .
AG3 C7 N C8 .
AG3 H71 C7 . .
AG3 H72 C7 . .
AG3 C8 C7 C9 .
AG3 H81 C8 . .
AG3 H82 C8 . .
AG3 C9 C8 N10 .
AG3 H91 C9 . .
AG3 H92 C9 . .
AG3 N10 C9 H101 .
AG3 H102 N10 . .
AG3 H101 N10 . END
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
AG3 N10 C9 single 1.450 0.020
AG3 C9 C8 single 1.524 0.020
AG3 C8 C7 single 1.524 0.020
AG3 C7 N single 1.450 0.020
AG3 N CA single 1.450 0.020
AG3 CA CB single 1.524 0.020
AG3 CB CG single 1.524 0.020
AG3 CG CD single 1.524 0.020
AG3 CD NE single 1.450 0.020
AG3 NE CZ single 1.330 0.020
AG3 NH1 CZ single 1.332 0.020
AG3 CZ NH2 double 1.260 0.020
AG3 HN N single 1.010 0.020
AG3 HA1 CA single 1.092 0.020
AG3 HA2 CA single 1.092 0.020
AG3 HB1 CB single 1.092 0.020
AG3 HB2 CB single 1.092 0.020
AG3 HG1 CG single 1.092 0.020
AG3 HG2 CG single 1.092 0.020
AG3 HD1 CD single 1.092 0.020
AG3 HD2 CD single 1.092 0.020
AG3 HNE NE single 1.010 0.020
AG3 HH11 NH1 single 1.010 0.020
AG3 HH12 NH1 single 1.010 0.020
AG3 HNH2 NH2 single 0.954 0.020
AG3 H71 C7 single 1.092 0.020
AG3 H72 C7 single 1.092 0.020
AG3 H81 C8 single 1.092 0.020
AG3 H82 C8 single 1.092 0.020
AG3 H91 C9 single 1.092 0.020
AG3 H92 C9 single 1.092 0.020
AG3 H101 N10 single 1.010 0.020
AG3 H102 N10 single 1.010 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
AG3 HNH2 NH2 CZ 120.000 3.000
AG3 NH2 CZ NH1 120.000 3.000
AG3 NH2 CZ NE 120.000 3.000
AG3 NH1 CZ NE 120.000 3.000
AG3 CZ NH1 HH12 120.000 3.000
AG3 CZ NH1 HH11 120.000 3.000
AG3 HH12 NH1 HH11 120.000 3.000
AG3 CZ NE HNE 120.000 3.000
AG3 CZ NE CD 121.500 3.000
AG3 HNE NE CD 118.500 3.000
AG3 NE CD HD1 109.470 3.000
AG3 NE CD HD2 109.470 3.000
AG3 NE CD CG 112.000 3.000
AG3 HD1 CD HD2 107.900 3.000
AG3 HD1 CD CG 109.470 3.000
AG3 HD2 CD CG 109.470 3.000
AG3 CD CG HG1 109.470 3.000
AG3 CD CG HG2 109.470 3.000
AG3 CD CG CB 111.000 3.000
AG3 HG1 CG HG2 107.900 3.000
AG3 HG1 CG CB 109.470 3.000
AG3 HG2 CG CB 109.470 3.000
AG3 CG CB HB1 109.470 3.000
AG3 CG CB HB2 109.470 3.000
AG3 CG CB CA 111.000 3.000
AG3 HB1 CB HB2 107.900 3.000
AG3 HB1 CB CA 109.470 3.000
AG3 HB2 CB CA 109.470 3.000
AG3 CB CA HA1 109.470 3.000
AG3 CB CA HA2 109.470 3.000
AG3 CB CA N 112.000 3.000
AG3 HA1 CA HA2 107.900 3.000
AG3 HA1 CA N 109.470 3.000
AG3 HA2 CA N 109.470 3.000
AG3 CA N HN 118.500 3.000
AG3 CA N C7 120.000 3.000
AG3 HN N C7 118.500 3.000
AG3 N C7 H71 109.470 3.000
AG3 N C7 H72 109.470 3.000
AG3 N C7 C8 112.000 3.000
AG3 H71 C7 H72 107.900 3.000
AG3 H71 C7 C8 109.470 3.000
AG3 H72 C7 C8 109.470 3.000
AG3 C7 C8 H81 109.470 3.000
AG3 C7 C8 H82 109.470 3.000
AG3 C7 C8 C9 111.000 3.000
AG3 H81 C8 H82 107.900 3.000
AG3 H81 C8 C9 109.470 3.000
AG3 H82 C8 C9 109.470 3.000
AG3 C8 C9 H91 109.470 3.000
AG3 C8 C9 H92 109.470 3.000
AG3 C8 C9 N10 109.470 3.000
AG3 H91 C9 H92 107.900 3.000
AG3 H91 C9 N10 109.470 3.000
AG3 H92 C9 N10 109.470 3.000
AG3 C9 N10 H102 120.000 3.000
AG3 C9 N10 H101 120.000 3.000
AG3 H102 N10 H101 120.000 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
AG3 CONST_1 HNH2 NH2 CZ NE 0.000 0.000 0
AG3 CONST_2 NH2 CZ NH1 HH11 180.000 0.000 0
AG3 CONST_3 NH2 CZ NE CD 180.000 0.000 0
AG3 var_1 CZ NE CD CG 179.205 20.000 3
AG3 var_2 NE CD CG CB 179.058 20.000 3
AG3 var_3 CD CG CB CA 179.210 20.000 3
AG3 var_4 CG CB CA N 178.939 20.000 3
AG3 var_5 CB CA N C7 -179.537 20.000 3
AG3 var_6 CA N C7 C8 179.511 20.000 3
AG3 var_7 N C7 C8 C9 -61.004 20.000 3
AG3 var_8 C7 C8 C9 N10 178.681 20.000 3
AG3 var_9 C8 C9 N10 H101 129.402 20.000 1
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
AG3 plan-1 N 0.020
AG3 plan-1 CA 0.020
AG3 plan-1 C7 0.020
AG3 plan-1 HN 0.020
AG3 plan-2 NE 0.020
AG3 plan-2 CD 0.020
AG3 plan-2 CZ 0.020
AG3 plan-2 HNE 0.020
AG3 plan-3 CZ 0.020
AG3 plan-3 NE 0.020
AG3 plan-3 NH1 0.020
AG3 plan-3 NH2 0.020
AG3 plan-3 HNH2 0.020
AG3 plan-3 HNE 0.020
AG3 plan-3 HH12 0.020
AG3 plan-3 HH11 0.020
AG3 plan-4 NH1 0.020
AG3 plan-4 CZ 0.020
AG3 plan-4 HH11 0.020
AG3 plan-4 HH12 0.020
AG3 plan-5 N10 0.020
AG3 plan-5 C9 0.020
AG3 plan-5 H101 0.020
AG3 plan-5 H102 0.020
# ------------------------------------------------------
|
