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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
XAP XAP '3-AMINOOXY-1-AMINOPROPANE ' non-polymer 16 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XAP
#
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
XAP N2 N NH2 0.000 0.000 0.000 0.000
XAP HN21 H H 0.000 0.408 -0.466 0.828
XAP HN22 H H 0.000 0.655 0.181 -0.779
XAP O1 O O2 0.000 -1.404 0.377 -0.064
XAP C3 C CH2 0.000 -2.171 -0.792 0.196
XAP H31 H H 0.000 -1.929 -1.180 1.188
XAP H32 H H 0.000 -1.951 -1.554 -0.554
XAP C2 C CH2 0.000 -3.650 -0.430 0.137
XAP H21 H H 0.000 -3.858 -0.042 -0.862
XAP H22 H H 0.000 -3.831 0.354 0.876
XAP C1 C CH2 0.000 -4.560 -1.618 0.422
XAP H11 H H 0.000 -4.329 -1.984 1.425
XAP H12 H H 0.000 -4.335 -2.396 -0.310
XAP N1 N NH2 0.000 -5.954 -1.274 0.346
XAP HN12 H H 0.000 -6.646 -2.003 0.279
XAP HN11 H H 0.000 -6.232 -0.305 0.360
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
XAP N2 n/a O1 START
XAP HN21 N2 . .
XAP HN22 N2 . .
XAP O1 N2 C3 .
XAP C3 O1 C2 .
XAP H31 C3 . .
XAP H32 C3 . .
XAP C2 C3 C1 .
XAP H21 C2 . .
XAP H22 C2 . .
XAP C1 C2 N1 .
XAP H11 C1 . .
XAP H12 C1 . .
XAP N1 C1 HN11 .
XAP HN12 N1 . .
XAP HN11 N1 . 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
XAP N1 C1 single 1.450 0.020
XAP HN11 N1 single 1.010 0.020
XAP HN12 N1 single 1.010 0.020
XAP C1 C2 single 1.524 0.020
XAP H11 C1 single 1.092 0.020
XAP H12 C1 single 1.092 0.020
XAP C2 C3 single 1.524 0.020
XAP H21 C2 single 1.092 0.020
XAP H22 C2 single 1.092 0.020
XAP C3 O1 single 1.426 0.020
XAP H31 C3 single 1.092 0.020
XAP H32 C3 single 1.092 0.020
XAP O1 N2 single 1.335 0.020
XAP HN21 N2 single 1.010 0.020
XAP HN22 N2 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
XAP HN21 N2 HN22 120.000 3.000
XAP HN21 N2 O1 120.000 3.000
XAP HN22 N2 O1 120.000 3.000
XAP N2 O1 C3 120.000 3.000
XAP O1 C3 H31 109.470 3.000
XAP O1 C3 H32 109.470 3.000
XAP O1 C3 C2 109.470 3.000
XAP H31 C3 H32 107.900 3.000
XAP H31 C3 C2 109.470 3.000
XAP H32 C3 C2 109.470 3.000
XAP C3 C2 H21 109.470 3.000
XAP C3 C2 H22 109.470 3.000
XAP C3 C2 C1 111.000 3.000
XAP H21 C2 H22 107.900 3.000
XAP H21 C2 C1 109.470 3.000
XAP H22 C2 C1 109.470 3.000
XAP C2 C1 H11 109.470 3.000
XAP C2 C1 H12 109.470 3.000
XAP C2 C1 N1 109.470 3.000
XAP H11 C1 H12 107.900 3.000
XAP H11 C1 N1 109.470 3.000
XAP H12 C1 N1 109.470 3.000
XAP C1 N1 HN12 120.000 3.000
XAP C1 N1 HN11 120.000 3.000
XAP HN12 N1 HN11 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
XAP var_1 HN22 N2 O1 C3 125.060 20.000 1
XAP var_2 N2 O1 C3 C2 179.963 20.000 1
XAP var_3 O1 C3 C2 C1 -179.258 20.000 3
XAP var_4 C3 C2 C1 N1 -179.145 20.000 3
XAP var_5 C2 C1 N1 HN11 -15.658 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
XAP plan-1 N1 0.020
XAP plan-1 C1 0.020
XAP plan-1 HN11 0.020
XAP plan-1 HN12 0.020
XAP plan-2 N2 0.020
XAP plan-2 O1 0.020
XAP plan-2 HN21 0.020
XAP plan-2 HN22 0.020
# ------------------------------------------------------
|
