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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
AS3 AS3 '4-METHYL-6-PROPYLPYRIDIN-2-AMINE ' non-polymer 25 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AS3
#
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
AS3 N8 N NH2 0.000 0.000 0.000 0.000
AS3 HN81 H H 0.000 0.460 0.903 -0.083
AS3 HN82 H H 0.000 0.573 -0.838 0.054
AS3 C1 C CR6 0.000 -1.386 -0.087 0.038
AS3 C2 C CR16 0.000 -2.152 1.072 -0.038
AS3 H2 H H 0.000 -1.675 2.040 -0.126
AS3 C3 C CR6 0.000 -3.531 0.971 0.001
AS3 C7 C CH3 0.000 -4.396 2.202 -0.078
AS3 H73 H H 0.000 -3.902 2.944 -0.649
AS3 H72 H H 0.000 -5.318 1.957 -0.539
AS3 H71 H H 0.000 -4.577 2.570 0.898
AS3 C4 C CR16 0.000 -4.101 -0.291 0.113
AS3 H4 H H 0.000 -5.177 -0.404 0.146
AS3 C5 C CR6 0.000 -3.280 -1.399 0.183
AS3 N6 N NRD6 0.000 -1.967 -1.272 0.150
AS3 C9 C CH2 0.000 -3.891 -2.771 0.306
AS3 H91 H H 0.000 -4.978 -2.692 0.235
AS3 H92 H H 0.000 -3.622 -3.204 1.272
AS3 C10 C CH2 0.000 -3.369 -3.665 -0.820
AS3 H101 H H 0.000 -2.282 -3.743 -0.747
AS3 H102 H H 0.000 -3.638 -3.230 -1.784
AS3 C11 C CH3 0.000 -3.990 -5.058 -0.696
AS3 H113 H H 0.000 -3.629 -5.680 -1.475
AS3 H112 H H 0.000 -3.730 -5.482 0.241
AS3 H111 H H 0.000 -5.045 -4.985 -0.766
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
AS3 N8 n/a C1 START
AS3 HN81 N8 . .
AS3 HN82 N8 . .
AS3 C1 N8 C2 .
AS3 C2 C1 C3 .
AS3 H2 C2 . .
AS3 C3 C2 C4 .
AS3 C7 C3 H71 .
AS3 H73 C7 . .
AS3 H72 C7 . .
AS3 H71 C7 . .
AS3 C4 C3 C5 .
AS3 H4 C4 . .
AS3 C5 C4 C9 .
AS3 N6 C5 . .
AS3 C9 C5 C10 .
AS3 H91 C9 . .
AS3 H92 C9 . .
AS3 C10 C9 C11 .
AS3 H101 C10 . .
AS3 H102 C10 . .
AS3 C11 C10 H111 .
AS3 H113 C11 . .
AS3 H112 C11 . .
AS3 H111 C11 . END
AS3 C1 N6 . 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
AS3 C1 N8 single 1.355 0.020
AS3 HN81 N8 single 1.010 0.020
AS3 HN82 N8 single 1.010 0.020
AS3 C1 N6 double 1.350 0.020
AS3 C2 C1 single 1.390 0.020
AS3 N6 C5 single 1.350 0.020
AS3 C9 C5 single 1.511 0.020
AS3 C5 C4 double 1.390 0.020
AS3 C10 C9 single 1.524 0.020
AS3 H91 C9 single 1.092 0.020
AS3 H92 C9 single 1.092 0.020
AS3 C11 C10 single 1.513 0.020
AS3 H101 C10 single 1.092 0.020
AS3 H102 C10 single 1.092 0.020
AS3 H111 C11 single 1.059 0.020
AS3 H112 C11 single 1.059 0.020
AS3 H113 C11 single 1.059 0.020
AS3 C4 C3 single 1.390 0.020
AS3 H4 C4 single 1.083 0.020
AS3 C7 C3 single 1.506 0.020
AS3 C3 C2 double 1.390 0.020
AS3 H71 C7 single 1.059 0.020
AS3 H72 C7 single 1.059 0.020
AS3 H73 C7 single 1.059 0.020
AS3 H2 C2 single 1.083 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
AS3 HN81 N8 HN82 120.000 3.000
AS3 HN81 N8 C1 120.000 3.000
AS3 HN82 N8 C1 120.000 3.000
AS3 N8 C1 C2 120.000 3.000
AS3 N8 C1 N6 120.000 3.000
AS3 C2 C1 N6 120.000 3.000
AS3 C1 C2 H2 120.000 3.000
AS3 C1 C2 C3 120.000 3.000
AS3 H2 C2 C3 120.000 3.000
AS3 C2 C3 C7 120.000 3.000
AS3 C2 C3 C4 120.000 3.000
AS3 C7 C3 C4 120.000 3.000
AS3 C3 C7 H73 109.470 3.000
AS3 C3 C7 H72 109.470 3.000
AS3 C3 C7 H71 109.470 3.000
AS3 H73 C7 H72 109.470 3.000
AS3 H73 C7 H71 109.470 3.000
AS3 H72 C7 H71 109.470 3.000
AS3 C3 C4 H4 120.000 3.000
AS3 C3 C4 C5 120.000 3.000
AS3 H4 C4 C5 120.000 3.000
AS3 C4 C5 N6 120.000 3.000
AS3 C4 C5 C9 120.000 3.000
AS3 N6 C5 C9 120.000 3.000
AS3 C5 N6 C1 120.000 3.000
AS3 C5 C9 H91 109.470 3.000
AS3 C5 C9 H92 109.470 3.000
AS3 C5 C9 C10 109.470 3.000
AS3 H91 C9 H92 107.900 3.000
AS3 H91 C9 C10 109.470 3.000
AS3 H92 C9 C10 109.470 3.000
AS3 C9 C10 H101 109.470 3.000
AS3 C9 C10 H102 109.470 3.000
AS3 C9 C10 C11 111.000 3.000
AS3 H101 C10 H102 107.900 3.000
AS3 H101 C10 C11 109.470 3.000
AS3 H102 C10 C11 109.470 3.000
AS3 C10 C11 H113 109.470 3.000
AS3 C10 C11 H112 109.470 3.000
AS3 C10 C11 H111 109.470 3.000
AS3 H113 C11 H112 109.470 3.000
AS3 H113 C11 H111 109.470 3.000
AS3 H112 C11 H111 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
AS3 CONST_1 HN82 N8 C1 C2 179.994 0.000 0
AS3 CONST_2 N8 C1 N6 C5 180.000 0.000 0
AS3 CONST_3 N8 C1 C2 C3 180.000 0.000 0
AS3 CONST_4 C1 C2 C3 C4 0.000 0.000 0
AS3 var_1 C2 C3 C7 H71 -90.015 20.000 1
AS3 CONST_5 C2 C3 C4 C5 0.000 0.000 0
AS3 CONST_6 C3 C4 C5 C9 180.000 0.000 0
AS3 CONST_7 C4 C5 N6 C1 0.000 0.000 0
AS3 var_2 C4 C5 C9 C10 125.014 20.000 2
AS3 var_3 C5 C9 C10 C11 -179.969 20.000 3
AS3 var_4 C9 C10 C11 H111 60.024 20.000 3
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
AS3 plan-1 N8 0.020
AS3 plan-1 C1 0.020
AS3 plan-1 HN81 0.020
AS3 plan-1 HN82 0.020
AS3 plan-2 C1 0.020
AS3 plan-2 N8 0.020
AS3 plan-2 N6 0.020
AS3 plan-2 C2 0.020
AS3 plan-2 C5 0.020
AS3 plan-2 C4 0.020
AS3 plan-2 C3 0.020
AS3 plan-2 C9 0.020
AS3 plan-2 H4 0.020
AS3 plan-2 C7 0.020
AS3 plan-2 H2 0.020
AS3 plan-2 HN81 0.020
AS3 plan-2 HN82 0.020
# ------------------------------------------------------
|
