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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
2BP 2BP '9H-purin-2-amine ' non-polymer 15 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2BP
#
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
2BP N2 N NH2 0.000 0.000 0.000 0.000
2BP HN2 H H 0.000 0.550 -0.854 0.000
2BP HN2A H H 0.000 0.482 0.894 0.000
2BP C2 C CR6 0.000 -1.384 -0.054 0.000
2BP N1 N NRD6 0.000 -1.981 -1.240 0.000
2BP C6 C CR16 0.000 -3.299 -1.345 0.000
2BP H6 H H 0.000 -3.775 -2.317 0.000
2BP N3 N NRD6 0.000 -2.068 1.080 0.000
2BP C4 C CR56 0.000 -3.395 1.062 0.000
2BP N9 N NR15 0.000 -4.375 2.021 0.000
2BP HN9 H H 0.000 -4.229 3.051 0.000
2BP C5 C CR56 0.000 -4.064 -0.178 0.000
2BP N7 N NRD5 0.000 -5.394 0.090 0.000
2BP C8 C CR15 0.000 -5.578 1.377 0.000
2BP H8 H H 0.000 -6.544 1.866 0.000
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
2BP N2 n/a C2 START
2BP HN2 N2 . .
2BP HN2A N2 . .
2BP C2 N2 N3 .
2BP N1 C2 C6 .
2BP C6 N1 H6 .
2BP H6 C6 . .
2BP N3 C2 C4 .
2BP C4 N3 C5 .
2BP N9 C4 HN9 .
2BP HN9 N9 . .
2BP C5 C4 N7 .
2BP N7 C5 C8 .
2BP C8 N7 H8 .
2BP H8 C8 . END
2BP N9 C8 . ADD
2BP C5 C6 . 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
2BP N9 C8 single 1.350 0.020
2BP N9 C4 single 1.340 0.020
2BP C8 N7 double 1.350 0.020
2BP H8 C8 single 1.083 0.020
2BP N7 C5 single 1.350 0.020
2BP C5 C4 double 1.490 0.020
2BP C5 C6 single 1.390 0.020
2BP C6 N1 double 1.337 0.020
2BP H6 C6 single 1.083 0.020
2BP N1 C2 single 1.350 0.020
2BP N3 C2 double 1.350 0.020
2BP C2 N2 single 1.355 0.020
2BP HN2 N2 single 1.010 0.020
2BP HN2A N2 single 1.010 0.020
2BP C4 N3 single 1.355 0.020
2BP HN9 N9 single 1.040 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
2BP HN2 N2 HN2A 120.000 3.000
2BP HN2 N2 C2 120.000 3.000
2BP HN2A N2 C2 120.000 3.000
2BP N2 C2 N1 120.000 3.000
2BP N2 C2 N3 120.000 3.000
2BP N1 C2 N3 120.000 3.000
2BP C2 N1 C6 120.000 3.000
2BP N1 C6 H6 120.000 3.000
2BP N1 C6 C5 120.000 3.000
2BP H6 C6 C5 120.000 3.000
2BP C2 N3 C4 120.000 3.000
2BP N3 C4 N9 132.000 3.000
2BP N3 C4 C5 120.000 3.000
2BP N9 C4 C5 108.000 3.000
2BP C4 N9 HN9 126.000 3.000
2BP C4 N9 C8 108.000 3.000
2BP HN9 N9 C8 126.000 3.000
2BP C4 C5 N7 108.000 3.000
2BP C4 C5 C6 120.000 3.000
2BP N7 C5 C6 132.000 3.000
2BP C5 N7 C8 108.000 3.000
2BP N7 C8 H8 126.000 3.000
2BP N7 C8 N9 108.000 3.000
2BP H8 C8 N9 126.000 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
2BP CONST_1 HN2A N2 C2 N3 0.000 0.000 0
2BP CONST_2 N2 C2 N1 C6 180.000 0.000 0
2BP CONST_3 C2 N1 C6 C5 0.000 0.000 0
2BP CONST_4 N2 C2 N3 C4 180.000 0.000 0
2BP CONST_5 C2 N3 C4 C5 0.000 0.000 0
2BP CONST_6 N3 C4 N9 C8 180.000 0.000 0
2BP CONST_7 C4 N9 C8 N7 0.000 0.000 0
2BP CONST_8 N3 C4 C5 N7 180.000 0.000 0
2BP CONST_9 C4 C5 C6 N1 0.000 0.000 0
2BP CONST_10 C4 C5 N7 C8 0.000 0.000 0
2BP CONST_11 C5 N7 C8 N9 0.000 0.000 0
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
2BP plan-1 N9 0.020
2BP plan-1 C8 0.020
2BP plan-1 C4 0.020
2BP plan-1 HN9 0.020
2BP plan-1 N7 0.020
2BP plan-1 H8 0.020
2BP plan-1 C5 0.020
2BP plan-1 C6 0.020
2BP plan-1 N1 0.020
2BP plan-1 C2 0.020
2BP plan-1 N3 0.020
2BP plan-1 H6 0.020
2BP plan-1 N2 0.020
2BP plan-1 HN2 0.020
2BP plan-1 HN2A 0.020
2BP plan-2 N2 0.020
2BP plan-2 C2 0.020
2BP plan-2 HN2 0.020
2BP plan-2 HN2A 0.020
# ------------------------------------------------------
|
