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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
AX2 AX2 '1,3,5-triazine-2,4,6-triamine ' non-polymer 15 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AX2
#
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
AX2 N9 N NH2 0.000 0.000 0.000 0.000
AX2 HN9 H H 0.000 0.385 0.939 0.004
AX2 HN9A H H 0.000 0.634 -0.793 -0.002
AX2 C4 C CR6 0.000 -1.367 -0.196 -0.003
AX2 N3 N NRD6 0.000 -1.861 -1.430 -0.003
AX2 N5 N NRD6 0.000 -2.188 0.849 0.001
AX2 C6 C CR6 0.000 -3.503 0.661 -0.002
AX2 N8 N NH2 0.000 -4.356 1.746 0.001
AX2 HN8A H H 0.000 -5.362 1.611 0.000
AX2 HN8 H H 0.000 -3.987 2.691 0.006
AX2 N1 N NRD6 0.000 -3.998 -0.573 -0.002
AX2 C2 C CR6 0.000 -3.177 -1.618 0.001
AX2 N7 N NH2 0.000 -3.690 -2.899 0.001
AX2 HN7A H H 0.000 -4.694 -3.052 0.003
AX2 HN7 H H 0.000 -3.070 -3.702 -0.002
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
AX2 N9 n/a C4 START
AX2 HN9 N9 . .
AX2 HN9A N9 . .
AX2 C4 N9 N5 .
AX2 N3 C4 . .
AX2 N5 C4 C6 .
AX2 C6 N5 N1 .
AX2 N8 C6 HN8 .
AX2 HN8A N8 . .
AX2 HN8 N8 . .
AX2 N1 C6 C2 .
AX2 C2 N1 N7 .
AX2 N7 C2 HN7 .
AX2 HN7A N7 . .
AX2 HN7 N7 . END
AX2 C2 N3 . 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
AX2 N7 C2 single 1.355 0.020
AX2 C2 N3 double 1.350 0.020
AX2 C2 N1 single 1.350 0.020
AX2 N5 C4 double 1.350 0.020
AX2 C4 N9 single 1.355 0.020
AX2 N3 C4 single 1.350 0.020
AX2 N8 C6 single 1.355 0.020
AX2 C6 N5 single 1.350 0.020
AX2 N1 C6 double 1.350 0.020
AX2 HN7 N7 single 1.010 0.020
AX2 HN7A N7 single 1.010 0.020
AX2 HN8 N8 single 1.010 0.020
AX2 HN8A N8 single 1.010 0.020
AX2 HN9 N9 single 1.010 0.020
AX2 HN9A N9 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
AX2 HN9 N9 HN9A 120.000 3.000
AX2 HN9 N9 C4 120.000 3.000
AX2 HN9A N9 C4 120.000 3.000
AX2 N9 C4 N3 120.000 3.000
AX2 N9 C4 N5 120.000 3.000
AX2 N3 C4 N5 120.000 3.000
AX2 C4 N3 C2 120.000 3.000
AX2 C4 N5 C6 120.000 3.000
AX2 N5 C6 N8 120.000 3.000
AX2 N5 C6 N1 120.000 3.000
AX2 N8 C6 N1 120.000 3.000
AX2 C6 N8 HN8A 120.000 3.000
AX2 C6 N8 HN8 120.000 3.000
AX2 HN8A N8 HN8 120.000 3.000
AX2 C6 N1 C2 120.000 3.000
AX2 N1 C2 N7 120.000 3.000
AX2 N1 C2 N3 120.000 3.000
AX2 N7 C2 N3 120.000 3.000
AX2 C2 N7 HN7A 120.000 3.000
AX2 C2 N7 HN7 120.000 3.000
AX2 HN7A N7 HN7 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
AX2 CONST_1 HN9A N9 C4 N5 179.987 0.000 0
AX2 CONST_2 N9 C4 N3 C2 180.000 0.000 0
AX2 CONST_3 N9 C4 N5 C6 180.000 0.000 0
AX2 CONST_4 C4 N5 C6 N1 0.000 0.000 0
AX2 CONST_5 N5 C6 N8 HN8 0.020 0.000 0
AX2 CONST_6 N5 C6 N1 C2 0.000 0.000 0
AX2 CONST_7 C6 N1 C2 N7 180.000 0.000 0
AX2 CONST_8 N1 C2 N3 C4 0.000 0.000 0
AX2 CONST_9 N1 C2 N7 HN7 179.714 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
AX2 plan-1 C2 0.020
AX2 plan-1 N7 0.020
AX2 plan-1 N3 0.020
AX2 plan-1 N1 0.020
AX2 plan-1 C4 0.020
AX2 plan-1 C6 0.020
AX2 plan-1 N5 0.020
AX2 plan-1 N9 0.020
AX2 plan-1 N8 0.020
AX2 plan-1 HN7A 0.020
AX2 plan-1 HN7 0.020
AX2 plan-1 HN9 0.020
AX2 plan-1 HN9A 0.020
AX2 plan-1 HN8A 0.020
AX2 plan-1 HN8 0.020
AX2 plan-2 N7 0.020
AX2 plan-2 C2 0.020
AX2 plan-2 HN7 0.020
AX2 plan-2 HN7A 0.020
AX2 plan-3 N8 0.020
AX2 plan-3 C6 0.020
AX2 plan-3 HN8 0.020
AX2 plan-3 HN8A 0.020
AX2 plan-4 N9 0.020
AX2 plan-4 C4 0.020
AX2 plan-4 HN9 0.020
AX2 plan-4 HN9A 0.020
# ------------------------------------------------------
|
