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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
TP1 TP1 '2-(METHYLAMINO)-ETHYLGLYCINE-CARBONY' non-polymer 38 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TP1
#
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
TP1 O4 O O 0.000 0.000 0.000 0.000
TP1 C4 C CR6 0.000 -1.202 0.192 -0.040
TP1 C5 C CR6 0.000 -1.734 1.220 -0.856
TP1 C5M C CH3 0.000 -0.821 2.088 -1.682
TP1 HM53 H H 0.000 -1.070 1.986 -2.707
TP1 HM52 H H 0.000 -0.935 3.099 -1.390
TP1 HM51 H H 0.000 0.183 1.788 -1.531
TP1 C6 C CR16 0.000 -3.070 1.413 -0.881
TP1 H6 H H 0.000 -3.496 2.195 -1.498
TP1 N3 N NR16 0.000 -2.038 -0.571 0.690
TP1 HN3 H H 0.000 -1.655 -1.331 1.288
TP1 C2 C CR6 0.000 -3.365 -0.354 0.649
TP1 O2 O O 0.000 -4.107 -1.051 1.314
TP1 N1 N NR6 0.000 -3.884 0.615 -0.126
TP1 "C8'" C CH2 0.000 -5.334 0.824 -0.153
TP1 "H8'1" H H 0.000 -5.546 1.878 -0.345
TP1 "H8'2" H H 0.000 -5.761 0.538 0.810
TP1 "C7'" C C 0.000 -5.941 -0.019 -1.244
TP1 "O7'" O O 0.000 -5.226 -0.651 -1.991
TP1 "N4'" N N 0.000 -7.280 -0.068 -1.390
TP1 "C5'" C CH2 0.000 -8.139 0.784 -0.566
TP1 "H5'1" H H 0.000 -9.006 1.099 -1.149
TP1 "H5'2" H H 0.000 -7.577 1.665 -0.247
TP1 "C'" C C 0.000 -8.598 0.013 0.646
TP1 OXT O OC -0.500 -9.420 0.525 1.439
TP1 "O1'" O OC -0.500 -8.157 -1.138 0.859
TP1 "C3'" C CH2 0.000 -7.877 -0.975 -2.373
TP1 "H3'1" H H 0.000 -8.863 -1.290 -2.026
TP1 "H3'2" H H 0.000 -7.237 -1.852 -2.494
TP1 "C2'" C CH2 0.000 -8.014 -0.254 -3.715
TP1 "H2'1" H H 0.000 -7.027 0.061 -4.060
TP1 "H2'2" H H 0.000 -8.652 0.623 -3.592
TP1 "N1'" N NH1 0.000 -8.612 -1.164 -4.702
TP1 "H1'" H H 0.000 -8.897 -2.120 -4.545
TP1 "C1'" C CH3 0.000 -8.715 -0.413 -5.959
TP1 "H1'3" H H 0.000 -9.327 0.442 -5.817
TP1 "H1'2" H H 0.000 -7.750 -0.103 -6.271
TP1 "H1'1" H H 0.000 -9.143 -1.028 -6.709
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
TP1 O4 n/a C4 START
TP1 C4 O4 N3 .
TP1 C5 C4 C6 .
TP1 C5M C5 HM51 .
TP1 HM53 C5M . .
TP1 HM52 C5M . .
TP1 HM51 C5M . .
TP1 C6 C5 H6 .
TP1 H6 C6 . .
TP1 N3 C4 C2 .
TP1 HN3 N3 . .
TP1 C2 N3 N1 .
TP1 O2 C2 . .
TP1 N1 C2 "C8'" .
TP1 "C8'" N1 "C7'" .
TP1 "H8'1" "C8'" . .
TP1 "H8'2" "C8'" . .
TP1 "C7'" "C8'" "N4'" .
TP1 "O7'" "C7'" . .
TP1 "N4'" "C7'" "C3'" .
TP1 "C5'" "N4'" "C'" .
TP1 "H5'1" "C5'" . .
TP1 "H5'2" "C5'" . .
TP1 "C'" "C5'" "O1'" .
TP1 OXT "C'" . .
TP1 "O1'" "C'" . .
TP1 "C3'" "N4'" "C2'" .
TP1 "H3'1" "C3'" . .
TP1 "H3'2" "C3'" . .
TP1 "C2'" "C3'" "N1'" .
TP1 "H2'1" "C2'" . .
TP1 "H2'2" "C2'" . .
TP1 "N1'" "C2'" "C1'" .
TP1 "H1'" "N1'" . .
TP1 "C1'" "N1'" "H1'1" .
TP1 "H1'3" "C1'" . .
TP1 "H1'2" "C1'" . .
TP1 "H1'1" "C1'" . END
TP1 N1 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
TP1 "C7'" "C8'" single 1.510 0.020
TP1 "C8'" N1 single 1.465 0.020
TP1 "H8'1" "C8'" single 1.092 0.020
TP1 "H8'2" "C8'" single 1.092 0.020
TP1 "O7'" "C7'" double 1.220 0.020
TP1 "N4'" "C7'" single 1.330 0.020
TP1 "C'" "C5'" single 1.510 0.020
TP1 "C5'" "N4'" single 1.455 0.020
TP1 "H5'1" "C5'" single 1.092 0.020
TP1 "H5'2" "C5'" single 1.092 0.020
TP1 "O1'" "C'" deloc 1.250 0.020
TP1 OXT "C'" deloc 1.250 0.020
TP1 "C3'" "N4'" single 1.455 0.020
TP1 "C2'" "C3'" single 1.524 0.020
TP1 "H3'1" "C3'" single 1.092 0.020
TP1 "H3'2" "C3'" single 1.092 0.020
TP1 "N1'" "C2'" single 1.450 0.020
TP1 "H2'1" "C2'" single 1.092 0.020
TP1 "H2'2" "C2'" single 1.092 0.020
TP1 "C1'" "N1'" single 1.450 0.020
TP1 "H1'" "N1'" single 1.010 0.020
TP1 "H1'1" "C1'" single 1.059 0.020
TP1 "H1'2" "C1'" single 1.059 0.020
TP1 "H1'3" "C1'" single 1.059 0.020
TP1 N1 C6 single 1.337 0.020
TP1 N1 C2 single 1.410 0.020
TP1 C6 C5 double 1.390 0.020
TP1 H6 C6 single 1.083 0.020
TP1 O2 C2 double 1.250 0.020
TP1 C2 N3 single 1.337 0.020
TP1 N3 C4 single 1.337 0.020
TP1 HN3 N3 single 1.040 0.020
TP1 C4 O4 double 1.250 0.020
TP1 C5 C4 single 1.487 0.020
TP1 C5M C5 single 1.506 0.020
TP1 HM51 C5M single 1.059 0.020
TP1 HM52 C5M single 1.059 0.020
TP1 HM53 C5M single 1.059 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
TP1 O4 C4 C5 120.000 3.000
TP1 O4 C4 N3 120.000 3.000
TP1 C5 C4 N3 120.000 3.000
TP1 C4 C5 C5M 120.000 3.000
TP1 C4 C5 C6 120.000 3.000
TP1 C5M C5 C6 120.000 3.000
TP1 C5 C5M HM53 109.470 3.000
TP1 C5 C5M HM52 109.470 3.000
TP1 C5 C5M HM51 109.470 3.000
TP1 HM53 C5M HM52 109.470 3.000
TP1 HM53 C5M HM51 109.470 3.000
TP1 HM52 C5M HM51 109.470 3.000
TP1 C5 C6 H6 120.000 3.000
TP1 C5 C6 N1 120.000 3.000
TP1 H6 C6 N1 120.000 3.000
TP1 C4 N3 HN3 120.000 3.000
TP1 C4 N3 C2 120.000 3.000
TP1 HN3 N3 C2 120.000 3.000
TP1 N3 C2 O2 120.000 3.000
TP1 N3 C2 N1 120.000 3.000
TP1 O2 C2 N1 120.000 3.000
TP1 C2 N1 "C8'" 120.000 3.000
TP1 C2 N1 C6 120.000 3.000
TP1 "C8'" N1 C6 120.000 3.000
TP1 N1 "C8'" "H8'1" 109.470 3.000
TP1 N1 "C8'" "H8'2" 109.470 3.000
TP1 N1 "C8'" "C7'" 109.500 3.000
TP1 "H8'1" "C8'" "H8'2" 107.900 3.000
TP1 "H8'1" "C8'" "C7'" 109.470 3.000
TP1 "H8'2" "C8'" "C7'" 109.470 3.000
TP1 "C8'" "C7'" "O7'" 120.500 3.000
TP1 "C8'" "C7'" "N4'" 116.500 3.000
TP1 "O7'" "C7'" "N4'" 123.000 3.000
TP1 "C7'" "N4'" "C5'" 127.000 3.000
TP1 "C7'" "N4'" "C3'" 127.000 3.000
TP1 "C5'" "N4'" "C3'" 120.000 3.000
TP1 "N4'" "C5'" "H5'1" 109.470 3.000
TP1 "N4'" "C5'" "H5'2" 109.470 3.000
TP1 "N4'" "C5'" "C'" 109.500 3.000
TP1 "H5'1" "C5'" "H5'2" 107.900 3.000
TP1 "H5'1" "C5'" "C'" 109.470 3.000
TP1 "H5'2" "C5'" "C'" 109.470 3.000
TP1 "C5'" "C'" OXT 118.500 3.000
TP1 "C5'" "C'" "O1'" 118.500 3.000
TP1 OXT "C'" "O1'" 123.000 3.000
TP1 "N4'" "C3'" "H3'1" 109.470 3.000
TP1 "N4'" "C3'" "H3'2" 109.470 3.000
TP1 "N4'" "C3'" "C2'" 105.000 3.000
TP1 "H3'1" "C3'" "H3'2" 107.900 3.000
TP1 "H3'1" "C3'" "C2'" 109.470 3.000
TP1 "H3'2" "C3'" "C2'" 109.470 3.000
TP1 "C3'" "C2'" "H2'1" 109.470 3.000
TP1 "C3'" "C2'" "H2'2" 109.470 3.000
TP1 "C3'" "C2'" "N1'" 112.000 3.000
TP1 "H2'1" "C2'" "H2'2" 107.900 3.000
TP1 "H2'1" "C2'" "N1'" 109.470 3.000
TP1 "H2'2" "C2'" "N1'" 109.470 3.000
TP1 "C2'" "N1'" "H1'" 118.500 3.000
TP1 "C2'" "N1'" "C1'" 120.000 3.000
TP1 "H1'" "N1'" "C1'" 118.500 3.000
TP1 "N1'" "C1'" "H1'3" 109.470 3.000
TP1 "N1'" "C1'" "H1'2" 109.470 3.000
TP1 "N1'" "C1'" "H1'1" 109.470 3.000
TP1 "H1'3" "C1'" "H1'2" 109.470 3.000
TP1 "H1'3" "C1'" "H1'1" 109.470 3.000
TP1 "H1'2" "C1'" "H1'1" 109.470 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
TP1 CONST_1 O4 C4 C5 C6 180.000 0.000 0
TP1 var_1 C4 C5 C5M HM51 0.051 20.000 1
TP1 CONST_2 C4 C5 C6 N1 0.000 0.000 0
TP1 CONST_3 O4 C4 N3 C2 180.000 0.000 0
TP1 CONST_4 C4 N3 C2 N1 0.000 0.000 0
TP1 CONST_5 N3 C2 N1 "C8'" 180.000 0.000 0
TP1 CONST_6 C2 N1 C6 C5 0.000 0.000 0
TP1 var_2 C2 N1 "C8'" "C7'" -90.301 20.000 1
TP1 var_3 N1 "C8'" "C7'" "N4'" 174.895 20.000 3
TP1 CONST_7 "C8'" "C7'" "N4'" "C3'" 180.000 0.000 0
TP1 var_4 "C7'" "N4'" "C5'" "C'" -94.754 20.000 1
TP1 var_5 "N4'" "C5'" "C'" "O1'" 5.067 20.000 3
TP1 var_6 "C7'" "N4'" "C3'" "C2'" -89.996 20.000 1
TP1 var_7 "N4'" "C3'" "C2'" "N1'" 179.996 20.000 3
TP1 var_8 "C3'" "C2'" "N1'" "C1'" 179.974 20.000 3
TP1 var_9 "C2'" "N1'" "C1'" "H1'1" 179.982 20.000 1
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
TP1 plan-1 "C7'" 0.020
TP1 plan-1 "C8'" 0.020
TP1 plan-1 "O7'" 0.020
TP1 plan-1 "N4'" 0.020
TP1 plan-2 "C'" 0.020
TP1 plan-2 "C5'" 0.020
TP1 plan-2 "O1'" 0.020
TP1 plan-2 OXT 0.020
TP1 plan-3 "N4'" 0.020
TP1 plan-3 "C7'" 0.020
TP1 plan-3 "C5'" 0.020
TP1 plan-3 "C3'" 0.020
TP1 plan-4 "N1'" 0.020
TP1 plan-4 "C2'" 0.020
TP1 plan-4 "C1'" 0.020
TP1 plan-4 "H1'" 0.020
TP1 plan-5 N1 0.020
TP1 plan-5 "C8'" 0.020
TP1 plan-5 C6 0.020
TP1 plan-5 C2 0.020
TP1 plan-5 N3 0.020
TP1 plan-5 C4 0.020
TP1 plan-5 C5 0.020
TP1 plan-5 H6 0.020
TP1 plan-5 O2 0.020
TP1 plan-5 HN3 0.020
TP1 plan-5 O4 0.020
TP1 plan-5 C5M 0.020
# ------------------------------------------------------
|
