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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
3MA 3MA '6-AMINO-3-METHYLPURINE ' non-polymer 19 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3MA
#
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
3MA N6 N NH2 0.000 0.000 0.000 0.000
3MA HN61 H H 0.000 0.771 0.661 0.000
3MA HN62 H H 0.000 0.205 -0.994 0.000
3MA C6 C CR6 0.000 -1.309 0.447 0.000
3MA N1 N NRD6 0.000 -1.584 1.747 0.000
3MA C2 C CR16 0.000 -2.830 2.183 0.000
3MA H2 H H 0.000 -3.009 3.252 0.001
3MA N3 N NR6 1.000 -3.865 1.368 -0.001
3MA CN3 C CH3 0.000 -5.222 1.918 -0.001
3MA H33 H H 0.000 -5.549 2.051 -0.999
3MA H32 H H 0.000 -5.874 1.249 0.498
3MA H31 H H 0.000 -5.224 2.852 0.498
3MA C5 C CR56 0.000 -2.380 -0.463 0.000
3MA C4 C CR56 0.000 -3.688 0.050 0.005
3MA N7 N NRD5 0.000 -2.482 -1.814 -0.001
3MA C8 C CR15 0.000 -3.739 -2.154 -0.001
3MA H8 H H 0.000 -4.107 -3.172 -0.002
3MA N9 N NR15 0.000 -4.523 -1.038 0.000
3MA HN9 H H 0.000 -5.562 -1.017 -0.003
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
3MA N6 n/a C6 START
3MA HN61 N6 . .
3MA HN62 N6 . .
3MA C6 N6 C5 .
3MA N1 C6 C2 .
3MA C2 N1 N3 .
3MA H2 C2 . .
3MA N3 C2 CN3 .
3MA CN3 N3 H31 .
3MA H33 CN3 . .
3MA H32 CN3 . .
3MA H31 CN3 . .
3MA C5 C6 N7 .
3MA C4 C5 . .
3MA N7 C5 C8 .
3MA C8 N7 N9 .
3MA H8 C8 . .
3MA N9 C8 HN9 .
3MA HN9 N9 . END
3MA N9 C4 . ADD
3MA C4 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
3MA N9 C4 single 1.340 0.020
3MA N9 C8 single 1.350 0.020
3MA HN9 N9 single 1.040 0.020
3MA C4 N3 single 1.337 0.020
3MA C4 C5 double 1.490 0.020
3MA CN3 N3 single 1.465 0.020
3MA N3 C2 double 1.337 0.020
3MA H31 CN3 single 1.059 0.020
3MA H32 CN3 single 1.059 0.020
3MA H33 CN3 single 1.059 0.020
3MA C2 N1 single 1.337 0.020
3MA H2 C2 single 1.083 0.020
3MA N1 C6 double 1.350 0.020
3MA C6 N6 single 1.355 0.020
3MA C5 C6 single 1.490 0.020
3MA HN61 N6 single 1.010 0.020
3MA HN62 N6 single 1.010 0.020
3MA N7 C5 single 1.350 0.020
3MA C8 N7 double 1.350 0.020
3MA H8 C8 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
3MA HN61 N6 HN62 120.000 3.000
3MA HN61 N6 C6 120.000 3.000
3MA HN62 N6 C6 120.000 3.000
3MA N6 C6 N1 120.000 3.000
3MA N6 C6 C5 120.000 3.000
3MA N1 C6 C5 120.000 3.000
3MA C6 N1 C2 120.000 3.000
3MA N1 C2 H2 120.000 3.000
3MA N1 C2 N3 120.000 3.000
3MA H2 C2 N3 120.000 3.000
3MA C2 N3 CN3 120.000 3.000
3MA C2 N3 C4 120.000 3.000
3MA CN3 N3 C4 120.000 3.000
3MA N3 CN3 H33 109.470 3.000
3MA N3 CN3 H32 109.470 3.000
3MA N3 CN3 H31 109.470 3.000
3MA H33 CN3 H32 109.470 3.000
3MA H33 CN3 H31 109.470 3.000
3MA H32 CN3 H31 109.470 3.000
3MA C6 C5 C4 120.000 3.000
3MA C6 C5 N7 132.000 3.000
3MA C4 C5 N7 108.000 3.000
3MA C5 C4 N9 108.000 3.000
3MA C5 C4 N3 120.000 3.000
3MA N9 C4 N3 132.000 3.000
3MA C5 N7 C8 108.000 3.000
3MA N7 C8 H8 126.000 3.000
3MA N7 C8 N9 108.000 3.000
3MA H8 C8 N9 126.000 3.000
3MA C8 N9 HN9 126.000 3.000
3MA C8 N9 C4 108.000 3.000
3MA HN9 N9 C4 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
3MA CONST_1 HN62 N6 C6 C5 0.000 0.000 0
3MA CONST_2 N6 C6 N1 C2 180.000 0.000 0
3MA CONST_3 C6 N1 C2 N3 0.000 0.000 0
3MA CONST_4 N1 C2 N3 CN3 180.000 0.000 0
3MA var_1 C2 N3 CN3 H31 -29.960 20.000 1
3MA CONST_5 N6 C6 C5 N7 0.000 0.000 0
3MA CONST_6 C6 C5 C4 N9 180.000 0.000 0
3MA CONST_7 C5 C4 N3 C2 0.000 0.000 0
3MA CONST_8 C6 C5 N7 C8 180.000 0.000 0
3MA CONST_9 C5 N7 C8 N9 0.000 0.000 0
3MA CONST_10 N7 C8 N9 C4 0.000 0.000 0
3MA CONST_11 C8 N9 C4 C5 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
3MA plan-1 N9 0.020
3MA plan-1 C4 0.020
3MA plan-1 C8 0.020
3MA plan-1 HN9 0.020
3MA plan-1 N7 0.020
3MA plan-1 N3 0.020
3MA plan-1 C5 0.020
3MA plan-1 C2 0.020
3MA plan-1 N1 0.020
3MA plan-1 C6 0.020
3MA plan-1 CN3 0.020
3MA plan-1 H2 0.020
3MA plan-1 N6 0.020
3MA plan-1 H8 0.020
3MA plan-1 HN61 0.020
3MA plan-1 HN62 0.020
3MA plan-2 N6 0.020
3MA plan-2 C6 0.020
3MA plan-2 HN61 0.020
3MA plan-2 HN62 0.020
# ------------------------------------------------------
|
