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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
MN2 MN2 '1-CARBOXYETHYLAMINOMETHYL-4-AMINOMET' non-polymer 31 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MN2
#
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
MN2 O2 O OC -0.500 0.000 0.000 0.000
MN2 C C C 0.000 -1.080 -0.078 -0.626
MN2 O1 O OC -0.500 -1.073 -0.229 -1.868
MN2 C10 C CH2 0.000 -2.389 0.013 0.115
MN2 H101 H H 0.000 -2.449 0.974 0.629
MN2 H102 H H 0.000 -2.449 -0.795 0.847
MN2 C9 C CH2 0.000 -3.547 -0.110 -0.878
MN2 H91 H H 0.000 -3.484 -1.071 -1.393
MN2 H92 H H 0.000 -3.485 0.698 -1.610
MN2 N8 N NH1 0.000 -4.823 -0.022 -0.156
MN2 HN8 H H 0.000 -4.945 0.101 0.839
MN2 C7 C CH2 0.000 -5.886 -0.146 -1.162
MN2 H71 H H 0.000 -5.793 -1.106 -1.673
MN2 H72 H H 0.000 -5.794 0.663 -1.890
MN2 C1 C CR6 0.000 -7.230 -0.063 -0.485
MN2 C6 C CR16 0.000 -7.846 -1.214 -0.028
MN2 H6 H H 0.000 -7.364 -2.175 -0.159
MN2 C5 C CR16 0.000 -9.077 -1.138 0.596
MN2 H5 H H 0.000 -9.557 -2.039 0.959
MN2 C4 C CR6 0.000 -9.696 0.088 0.757
MN2 C11 C CH2 0.000 -11.040 0.169 1.434
MN2 H111 H H 0.000 -11.132 1.129 1.946
MN2 H112 H H 0.000 -11.131 -0.640 2.162
MN2 N12 N NT3 1.000 -12.103 0.046 0.427
MN2 HN23 H H 0.000 -13.022 0.103 0.894
MN2 HN22 H H 0.000 -12.013 0.812 -0.258
MN2 HN21 H H 0.000 -12.013 -0.863 -0.053
MN2 C3 C CR16 0.000 -9.081 1.238 0.301
MN2 H3 H H 0.000 -9.564 2.198 0.430
MN2 C2 C CR16 0.000 -7.847 1.162 -0.319
MN2 H2 H H 0.000 -7.364 2.064 -0.676
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
MN2 O2 n/a C START
MN2 C O2 C10 .
MN2 O1 C . .
MN2 C10 C C9 .
MN2 H101 C10 . .
MN2 H102 C10 . .
MN2 C9 C10 N8 .
MN2 H91 C9 . .
MN2 H92 C9 . .
MN2 N8 C9 C7 .
MN2 HN8 N8 . .
MN2 C7 N8 C1 .
MN2 H71 C7 . .
MN2 H72 C7 . .
MN2 C1 C7 C6 .
MN2 C6 C1 C5 .
MN2 H6 C6 . .
MN2 C5 C6 C4 .
MN2 H5 C5 . .
MN2 C4 C5 C3 .
MN2 C11 C4 N12 .
MN2 H111 C11 . .
MN2 H112 C11 . .
MN2 N12 C11 HN21 .
MN2 HN23 N12 . .
MN2 HN22 N12 . .
MN2 HN21 N12 . .
MN2 C3 C4 C2 .
MN2 H3 C3 . .
MN2 C2 C3 H2 .
MN2 H2 C2 . END
MN2 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
MN2 C1 C2 double 1.390 0.020
MN2 C6 C1 single 1.390 0.020
MN2 C1 C7 single 1.511 0.020
MN2 C2 C3 single 1.390 0.020
MN2 H2 C2 single 1.083 0.020
MN2 C3 C4 double 1.390 0.020
MN2 H3 C3 single 1.083 0.020
MN2 C4 C5 single 1.390 0.020
MN2 C11 C4 single 1.511 0.020
MN2 C5 C6 double 1.390 0.020
MN2 H5 C5 single 1.083 0.020
MN2 H6 C6 single 1.083 0.020
MN2 C7 N8 single 1.450 0.020
MN2 H71 C7 single 1.092 0.020
MN2 H72 C7 single 1.092 0.020
MN2 N8 C9 single 1.450 0.020
MN2 HN8 N8 single 1.010 0.020
MN2 C9 C10 single 1.524 0.020
MN2 H91 C9 single 1.092 0.020
MN2 H92 C9 single 1.092 0.020
MN2 C10 C single 1.510 0.020
MN2 H101 C10 single 1.092 0.020
MN2 H102 C10 single 1.092 0.020
MN2 O1 C deloc 1.250 0.020
MN2 C O2 deloc 1.250 0.020
MN2 N12 C11 single 1.488 0.020
MN2 H111 C11 single 1.092 0.020
MN2 H112 C11 single 1.092 0.020
MN2 HN21 N12 single 1.033 0.020
MN2 HN22 N12 single 1.033 0.020
MN2 HN23 N12 single 1.033 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
MN2 O2 C O1 123.000 3.000
MN2 O2 C C10 118.500 3.000
MN2 O1 C C10 118.500 3.000
MN2 C C10 H101 109.470 3.000
MN2 C C10 H102 109.470 3.000
MN2 C C10 C9 109.470 3.000
MN2 H101 C10 H102 107.900 3.000
MN2 H101 C10 C9 109.470 3.000
MN2 H102 C10 C9 109.470 3.000
MN2 C10 C9 H91 109.470 3.000
MN2 C10 C9 H92 109.470 3.000
MN2 C10 C9 N8 112.000 3.000
MN2 H91 C9 H92 107.900 3.000
MN2 H91 C9 N8 109.470 3.000
MN2 H92 C9 N8 109.470 3.000
MN2 C9 N8 HN8 118.500 3.000
MN2 C9 N8 C7 120.000 3.000
MN2 HN8 N8 C7 118.500 3.000
MN2 N8 C7 H71 109.470 3.000
MN2 N8 C7 H72 109.470 3.000
MN2 N8 C7 C1 109.500 3.000
MN2 H71 C7 H72 107.900 3.000
MN2 H71 C7 C1 109.470 3.000
MN2 H72 C7 C1 109.470 3.000
MN2 C7 C1 C6 120.000 3.000
MN2 C7 C1 C2 120.000 3.000
MN2 C6 C1 C2 120.000 3.000
MN2 C1 C6 H6 120.000 3.000
MN2 C1 C6 C5 120.000 3.000
MN2 H6 C6 C5 120.000 3.000
MN2 C6 C5 H5 120.000 3.000
MN2 C6 C5 C4 120.000 3.000
MN2 H5 C5 C4 120.000 3.000
MN2 C5 C4 C11 120.000 3.000
MN2 C5 C4 C3 120.000 3.000
MN2 C11 C4 C3 120.000 3.000
MN2 C4 C11 H111 109.470 3.000
MN2 C4 C11 H112 109.470 3.000
MN2 C4 C11 N12 109.500 3.000
MN2 H111 C11 H112 107.900 3.000
MN2 H111 C11 N12 109.470 3.000
MN2 H112 C11 N12 109.470 3.000
MN2 C11 N12 HN23 109.470 3.000
MN2 C11 N12 HN22 109.470 3.000
MN2 C11 N12 HN21 109.470 3.000
MN2 HN23 N12 HN22 109.470 3.000
MN2 HN23 N12 HN21 109.470 3.000
MN2 HN22 N12 HN21 109.470 3.000
MN2 C4 C3 H3 120.000 3.000
MN2 C4 C3 C2 120.000 3.000
MN2 H3 C3 C2 120.000 3.000
MN2 C3 C2 H2 120.000 3.000
MN2 C3 C2 C1 120.000 3.000
MN2 H2 C2 C1 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
MN2 var_1 O2 C C10 C9 179.973 20.000 3
MN2 var_2 C C10 C9 N8 179.990 20.000 3
MN2 var_3 C10 C9 N8 C7 179.998 20.000 3
MN2 var_4 C9 N8 C7 C1 179.987 20.000 3
MN2 var_5 N8 C7 C1 C6 -89.985 20.000 2
MN2 CONST_1 C7 C1 C2 C3 180.000 0.000 0
MN2 CONST_2 C7 C1 C6 C5 180.000 0.000 0
MN2 CONST_3 C1 C6 C5 C4 0.000 0.000 0
MN2 CONST_4 C6 C5 C4 C3 0.000 0.000 0
MN2 var_6 C5 C4 C11 N12 -90.251 20.000 2
MN2 var_7 C4 C11 N12 HN21 60.064 20.000 1
MN2 CONST_5 C5 C4 C3 C2 0.000 0.000 0
MN2 CONST_6 C4 C3 C2 C1 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
MN2 plan-1 C1 0.020
MN2 plan-1 C2 0.020
MN2 plan-1 C6 0.020
MN2 plan-1 C7 0.020
MN2 plan-1 C3 0.020
MN2 plan-1 C4 0.020
MN2 plan-1 C5 0.020
MN2 plan-1 H2 0.020
MN2 plan-1 H3 0.020
MN2 plan-1 C11 0.020
MN2 plan-1 H5 0.020
MN2 plan-1 H6 0.020
MN2 plan-2 N8 0.020
MN2 plan-2 C7 0.020
MN2 plan-2 C9 0.020
MN2 plan-2 HN8 0.020
MN2 plan-3 C 0.020
MN2 plan-3 C10 0.020
MN2 plan-3 O1 0.020
MN2 plan-3 O2 0.020
# ------------------------------------------------------
|
