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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
MP5 MP5 '(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METH' non-polymer 22 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MP5
#
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
MP5 O4 O OP -0.666 0.000 0.000 0.000
MP5 P1 P P 0.000 -0.613 1.072 0.874
MP5 O2 O OP -0.666 0.350 1.428 1.985
MP5 O3 O OP -0.666 -0.895 2.302 0.040
MP5 O1 O O2 0.000 -1.988 0.527 1.509
MP5 C3 C CH2 0.000 -2.851 0.210 0.416
MP5 H31 H H 0.000 -2.382 -0.553 -0.208
MP5 H32 H H 0.000 -3.027 1.108 -0.179
MP5 C1 C CR6 0.000 -4.162 -0.309 0.945
MP5 C6 C CR16 0.000 -4.384 -0.417 2.304
MP5 H6 H H 0.000 -3.614 -0.130 3.009
MP5 N3 N NRD6 0.000 -5.550 -0.878 2.734
MP5 C4 C CR6 0.000 -6.494 -1.232 1.886
MP5 C5 C CH3 0.000 -7.804 -1.750 2.423
MP5 H53 H H 0.000 -8.222 -2.436 1.733
MP5 H52 H H 0.000 -7.639 -2.238 3.348
MP5 H51 H H 0.000 -8.473 -0.941 2.565
MP5 N2 N NRD6 0.000 -6.325 -1.150 0.584
MP5 C2 C CR6 0.000 -5.184 -0.691 0.075
MP5 N1 N NH2 0.000 -5.010 -0.602 -1.296
MP5 HN12 H H 0.000 -4.138 -0.256 -1.685
MP5 HN11 H H 0.000 -5.754 -0.880 -1.930
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
MP5 O4 n/a P1 START
MP5 P1 O4 O1 .
MP5 O2 P1 . .
MP5 O3 P1 . .
MP5 O1 P1 C3 .
MP5 C3 O1 C1 .
MP5 H31 C3 . .
MP5 H32 C3 . .
MP5 C1 C3 C6 .
MP5 C6 C1 N3 .
MP5 H6 C6 . .
MP5 N3 C6 C4 .
MP5 C4 N3 N2 .
MP5 C5 C4 H51 .
MP5 H53 C5 . .
MP5 H52 C5 . .
MP5 H51 C5 . .
MP5 N2 C4 C2 .
MP5 C2 N2 N1 .
MP5 N1 C2 HN11 .
MP5 HN12 N1 . .
MP5 HN11 N1 . END
MP5 C1 C2 . 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
MP5 C1 C2 double 1.487 0.020
MP5 C1 C3 single 1.511 0.020
MP5 C6 C1 single 1.390 0.020
MP5 N1 C2 single 1.355 0.020
MP5 C2 N2 single 1.350 0.020
MP5 C3 O1 single 1.426 0.020
MP5 H31 C3 single 1.092 0.020
MP5 H32 C3 single 1.092 0.020
MP5 HN11 N1 single 1.010 0.020
MP5 HN12 N1 single 1.010 0.020
MP5 N2 C4 double 1.350 0.020
MP5 C5 C4 single 1.506 0.020
MP5 C4 N3 single 1.350 0.020
MP5 H51 C5 single 1.059 0.020
MP5 H52 C5 single 1.059 0.020
MP5 H53 C5 single 1.059 0.020
MP5 N3 C6 double 1.337 0.020
MP5 H6 C6 single 1.083 0.020
MP5 O1 P1 single 1.610 0.020
MP5 O2 P1 deloc 1.510 0.020
MP5 O3 P1 deloc 1.510 0.020
MP5 P1 O4 deloc 1.510 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
MP5 O4 P1 O2 119.900 3.000
MP5 O4 P1 O3 119.900 3.000
MP5 O4 P1 O1 108.200 3.000
MP5 O2 P1 O3 119.900 3.000
MP5 O2 P1 O1 108.200 3.000
MP5 O3 P1 O1 108.200 3.000
MP5 P1 O1 C3 120.500 3.000
MP5 O1 C3 H31 109.470 3.000
MP5 O1 C3 H32 109.470 3.000
MP5 O1 C3 C1 109.470 3.000
MP5 H31 C3 H32 107.900 3.000
MP5 H31 C3 C1 109.470 3.000
MP5 H32 C3 C1 109.470 3.000
MP5 C3 C1 C6 120.000 3.000
MP5 C3 C1 C2 120.000 3.000
MP5 C6 C1 C2 120.000 3.000
MP5 C1 C6 H6 120.000 3.000
MP5 C1 C6 N3 120.000 3.000
MP5 H6 C6 N3 120.000 3.000
MP5 C6 N3 C4 120.000 3.000
MP5 N3 C4 C5 120.000 3.000
MP5 N3 C4 N2 120.000 3.000
MP5 C5 C4 N2 120.000 3.000
MP5 C4 C5 H53 109.470 3.000
MP5 C4 C5 H52 109.470 3.000
MP5 C4 C5 H51 109.470 3.000
MP5 H53 C5 H52 109.470 3.000
MP5 H53 C5 H51 109.470 3.000
MP5 H52 C5 H51 109.470 3.000
MP5 C4 N2 C2 120.000 3.000
MP5 N2 C2 N1 120.000 3.000
MP5 N2 C2 C1 120.000 3.000
MP5 N1 C2 C1 120.000 3.000
MP5 C2 N1 HN12 120.000 3.000
MP5 C2 N1 HN11 120.000 3.000
MP5 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
MP5 var_1 O4 P1 O1 C3 -60.013 20.000 1
MP5 var_2 P1 O1 C3 C1 179.996 20.000 1
MP5 var_3 O1 C3 C1 C6 0.069 20.000 2
MP5 CONST_1 C3 C1 C2 N2 180.000 0.000 0
MP5 CONST_2 C3 C1 C6 N3 180.000 0.000 0
MP5 CONST_3 C1 C6 N3 C4 0.000 0.000 0
MP5 CONST_4 C6 N3 C4 N2 0.000 0.000 0
MP5 var_4 N3 C4 C5 H51 89.918 20.000 1
MP5 CONST_5 N3 C4 N2 C2 0.000 0.000 0
MP5 CONST_6 C4 N2 C2 N1 180.000 0.000 0
MP5 CONST_7 N2 C2 N1 HN11 0.279 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
MP5 plan-1 C1 0.020
MP5 plan-1 C2 0.020
MP5 plan-1 C3 0.020
MP5 plan-1 C6 0.020
MP5 plan-1 N2 0.020
MP5 plan-1 C4 0.020
MP5 plan-1 N3 0.020
MP5 plan-1 N1 0.020
MP5 plan-1 C5 0.020
MP5 plan-1 H6 0.020
MP5 plan-1 HN12 0.020
MP5 plan-1 HN11 0.020
MP5 plan-2 N1 0.020
MP5 plan-2 C2 0.020
MP5 plan-2 HN11 0.020
MP5 plan-2 HN12 0.020
# ------------------------------------------------------
|
