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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
AP4 AP4 '7-AMINO-3,3A,4,5-TETRAHYDRO-8H-2-OXA' non-polymer 25 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AP4
#
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
AP4 O14 O O 0.000 0.000 0.000 0.000
AP4 C13 C C 0.000 -0.440 -0.059 1.131
AP4 O12 O O2 0.000 0.330 0.011 2.228
AP4 C11 C CH2 0.000 -0.483 -0.250 3.410
AP4 H111 H H 0.000 -0.549 0.621 4.065
AP4 H112 H H 0.000 -0.119 -1.107 3.980
AP4 C6 C CH1 0.000 -1.872 -0.568 2.837
AP4 H6 H H 0.000 -2.128 -1.629 2.960
AP4 N5 N N 0.000 -1.734 -0.200 1.406
AP4 C9 C CR6 0.000 -2.866 -0.009 0.593
AP4 C10 C CR6 0.000 -4.086 0.224 1.226
AP4 N8 N NH1 0.000 -4.157 0.238 2.607
AP4 HN8 H H 0.000 -5.057 0.171 3.059
AP4 C7 C CH2 0.000 -2.956 0.347 3.416
AP4 H72 H H 0.000 -3.179 0.046 4.441
AP4 H71 H H 0.000 -2.605 1.381 3.409
AP4 N1 N NRD6 0.000 -5.178 0.422 0.480
AP4 C4 C CR6 0.000 -2.809 -0.046 -0.800
AP4 O4 O O 0.000 -1.753 -0.253 -1.376
AP4 N3 N NR16 0.000 -3.952 0.150 -1.494
AP4 HN3 H H 0.000 -3.940 0.117 -2.534
AP4 C2 C CR6 0.000 -5.117 0.389 -0.835
AP4 N2 N NH2 0.000 -6.263 0.596 -1.560
AP4 HN22 H H 0.000 -6.239 0.573 -2.572
AP4 HN21 H H 0.000 -7.142 0.772 -1.087
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
AP4 O14 n/a C13 START
AP4 C13 O14 N5 .
AP4 O12 C13 C11 .
AP4 C11 O12 C6 .
AP4 H111 C11 . .
AP4 H112 C11 . .
AP4 C6 C11 H6 .
AP4 H6 C6 . .
AP4 N5 C13 C9 .
AP4 C9 N5 C4 .
AP4 C10 C9 N1 .
AP4 N8 C10 C7 .
AP4 HN8 N8 . .
AP4 C7 N8 H71 .
AP4 H72 C7 . .
AP4 H71 C7 . .
AP4 N1 C10 . .
AP4 C4 C9 N3 .
AP4 O4 C4 . .
AP4 N3 C4 C2 .
AP4 HN3 N3 . .
AP4 C2 N3 N2 .
AP4 N2 C2 HN21 .
AP4 HN22 N2 . .
AP4 HN21 N2 . END
AP4 N1 C2 . ADD
AP4 N5 C6 . ADD
AP4 C6 C7 . 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
AP4 N1 C2 double 1.350 0.020
AP4 N1 C10 single 1.350 0.020
AP4 N2 C2 single 1.355 0.020
AP4 C2 N3 single 1.337 0.020
AP4 HN21 N2 single 1.010 0.020
AP4 HN22 N2 single 1.010 0.020
AP4 N3 C4 single 1.337 0.020
AP4 HN3 N3 single 1.040 0.020
AP4 O4 C4 double 1.250 0.020
AP4 C4 C9 single 1.487 0.020
AP4 N5 C6 single 1.455 0.020
AP4 C9 N5 single 1.400 0.020
AP4 N5 C13 single 1.330 0.020
AP4 C6 C7 single 1.524 0.020
AP4 C6 C11 single 1.524 0.020
AP4 H6 C6 single 1.099 0.020
AP4 C7 N8 single 1.450 0.020
AP4 H71 C7 single 1.092 0.020
AP4 H72 C7 single 1.092 0.020
AP4 N8 C10 single 1.350 0.020
AP4 HN8 N8 single 1.010 0.020
AP4 C10 C9 double 1.487 0.020
AP4 C11 O12 single 1.426 0.020
AP4 H111 C11 single 1.092 0.020
AP4 H112 C11 single 1.092 0.020
AP4 O12 C13 single 1.454 0.020
AP4 C13 O14 double 1.220 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
AP4 O14 C13 O12 119.000 3.000
AP4 O14 C13 N5 123.000 3.000
AP4 O12 C13 N5 120.000 3.000
AP4 C13 O12 C11 120.000 3.000
AP4 O12 C11 H111 109.470 3.000
AP4 O12 C11 H112 109.470 3.000
AP4 O12 C11 C6 109.470 3.000
AP4 H111 C11 H112 107.900 3.000
AP4 H111 C11 C6 109.470 3.000
AP4 H112 C11 C6 109.470 3.000
AP4 C11 C6 H6 108.340 3.000
AP4 C11 C6 N5 105.000 3.000
AP4 C11 C6 C7 109.470 3.000
AP4 N5 C6 C7 105.000 3.000
AP4 H6 C6 N5 109.470 3.000
AP4 H6 C6 C7 108.340 3.000
AP4 C13 N5 C9 120.000 3.000
AP4 C13 N5 C6 121.000 3.000
AP4 C9 N5 C6 120.000 3.000
AP4 N5 C9 C10 120.000 3.000
AP4 N5 C9 C4 120.000 3.000
AP4 C10 C9 C4 120.000 3.000
AP4 C9 C10 N8 120.000 3.000
AP4 C9 C10 N1 120.000 3.000
AP4 N8 C10 N1 120.000 3.000
AP4 C10 N8 HN8 120.000 3.000
AP4 C10 N8 C7 120.000 3.000
AP4 HN8 N8 C7 118.500 3.000
AP4 N8 C7 H72 109.470 3.000
AP4 N8 C7 H71 109.470 3.000
AP4 N8 C7 C6 110.000 3.000
AP4 H72 C7 H71 107.900 3.000
AP4 H72 C7 C6 109.470 3.000
AP4 H71 C7 C6 109.470 3.000
AP4 C10 N1 C2 120.000 3.000
AP4 C9 C4 O4 120.000 3.000
AP4 C9 C4 N3 120.000 3.000
AP4 O4 C4 N3 120.000 3.000
AP4 C4 N3 HN3 120.000 3.000
AP4 C4 N3 C2 120.000 3.000
AP4 HN3 N3 C2 120.000 3.000
AP4 N3 C2 N2 120.000 3.000
AP4 N3 C2 N1 120.000 3.000
AP4 N2 C2 N1 120.000 3.000
AP4 C2 N2 HN22 120.000 3.000
AP4 C2 N2 HN21 120.000 3.000
AP4 HN22 N2 HN21 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
AP4 var_1 O14 C13 O12 C11 180.000 20.000 1
AP4 var_2 C13 O12 C11 C6 0.000 20.000 1
AP4 var_3 O12 C11 C6 N5 0.000 20.000 3
AP4 var_4 C11 C6 C7 N8 180.000 20.000 3
AP4 CONST_1 O14 C13 N5 C9 -30.000 0.000 0
AP4 var_5 C13 N5 C6 C11 0.000 20.000 3
AP4 var_6 C13 N5 C9 C4 30.000 20.000 1
AP4 CONST_2 N5 C9 C10 N1 180.000 0.000 0
AP4 var_7 C9 C10 N8 C7 30.000 20.000 1
AP4 var_8 C10 N8 C7 C6 -30.000 20.000 3
AP4 CONST_3 C9 C10 N1 C2 0.000 0.000 0
AP4 CONST_4 C10 N1 C2 N3 0.000 0.000 0
AP4 CONST_5 N5 C9 C4 N3 180.000 0.000 0
AP4 CONST_6 C9 C4 N3 C2 0.000 0.000 0
AP4 CONST_7 C4 N3 C2 N2 180.000 0.000 0
AP4 CONST_8 N3 C2 N2 HN21 179.794 0.000 0
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
AP4 chir_01 C6 N5 C7 C11 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
AP4 plan-1 N1 0.020
AP4 plan-1 C2 0.020
AP4 plan-1 C10 0.020
AP4 plan-1 N3 0.020
AP4 plan-1 C4 0.020
AP4 plan-1 C9 0.020
AP4 plan-1 N2 0.020
AP4 plan-1 HN3 0.020
AP4 plan-1 O4 0.020
AP4 plan-1 N8 0.020
AP4 plan-1 N5 0.020
AP4 plan-1 HN22 0.020
AP4 plan-1 HN21 0.020
AP4 plan-1 HN8 0.020
AP4 plan-2 N2 0.020
AP4 plan-2 C2 0.020
AP4 plan-2 HN21 0.020
AP4 plan-2 HN22 0.020
AP4 plan-3 N5 0.020
AP4 plan-3 C6 0.020
AP4 plan-3 C9 0.020
AP4 plan-3 C13 0.020
AP4 plan-4 N8 0.020
AP4 plan-4 C7 0.020
AP4 plan-4 C10 0.020
AP4 plan-4 HN8 0.020
AP4 plan-5 C13 0.020
AP4 plan-5 N5 0.020
AP4 plan-5 O12 0.020
AP4 plan-5 O14 0.020
# ------------------------------------------------------
|
