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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
CP1 CP1 '2-(METHYLAMINO)-ETHYLGLYCINE-CARBONY' non-polymer 36 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CP1
#
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
CP1 O2 O O 0.000 0.000 0.000 0.000
CP1 C2 C CR6 0.000 -0.078 0.751 -0.958
CP1 N3 N NRD6 0.000 1.013 1.016 -1.673
CP1 C4 C CR6 0.000 0.957 1.830 -2.718
CP1 N4 N NH2 0.000 2.093 2.101 -3.446
CP1 HN42 H H 0.000 2.052 2.721 -4.247
CP1 HN41 H H 0.000 2.979 1.683 -3.187
CP1 C5 C CR16 0.000 -0.273 2.413 -3.082
CP1 H5 H H 0.000 -0.336 3.079 -3.934
CP1 C6 C CR16 0.000 -1.376 2.128 -2.349
CP1 H6 H H 0.000 -2.333 2.564 -2.608
CP1 N1 N NR6 0.000 -1.268 1.288 -1.282
CP1 "C8'" C CH2 0.000 -2.453 0.972 -0.481
CP1 "H8'1" H H 0.000 -3.142 1.819 -0.501
CP1 "H8'2" H H 0.000 -2.153 0.772 0.549
CP1 "C7'" C C 0.000 -3.135 -0.245 -1.051
CP1 "O7'" O O 0.000 -2.733 -0.737 -2.083
CP1 "N4'" N N 0.000 -4.193 -0.784 -0.415
CP1 "C5'" C CH2 0.000 -4.752 -0.123 0.766
CP1 "H5'1" H H 0.000 -5.835 -0.262 0.781
CP1 "H5'2" H H 0.000 -4.524 0.944 0.727
CP1 "C'" C C 0.000 -4.149 -0.723 2.010
CP1 OXT O OC -0.500 -4.559 -0.367 3.137
CP1 "O1'" O OC -0.500 -3.238 -1.575 1.914
CP1 "C3'" C CH2 0.000 -4.785 -2.031 -0.905
CP1 "H3'1" H H 0.000 -5.212 -2.583 -0.066
CP1 "H3'2" H H 0.000 -4.012 -2.637 -1.382
CP1 "C2'" C CH2 0.000 -5.883 -1.711 -1.920
CP1 "H2'1" H H 0.000 -5.454 -1.158 -2.757
CP1 "H2'2" H H 0.000 -6.655 -1.105 -1.441
CP1 "N1'" N NH1 0.000 -6.476 -2.962 -2.411
CP1 "H1'" H H 0.000 -6.218 -3.900 -2.137
CP1 "C1'" C CH3 0.000 -7.517 -2.587 -3.376
CP1 "H1'3" H H 0.000 -8.249 -1.987 -2.897
CP1 "H1'2" H H 0.000 -7.084 -2.038 -4.173
CP1 "H1'1" H H 0.000 -7.978 -3.460 -3.762
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
CP1 O2 n/a C2 START
CP1 C2 O2 N3 .
CP1 N3 C2 C4 .
CP1 C4 N3 C5 .
CP1 N4 C4 HN41 .
CP1 HN42 N4 . .
CP1 HN41 N4 . .
CP1 C5 C4 C6 .
CP1 H5 C5 . .
CP1 C6 C5 N1 .
CP1 H6 C6 . .
CP1 N1 C6 "C8'" .
CP1 "C8'" N1 "C7'" .
CP1 "H8'1" "C8'" . .
CP1 "H8'2" "C8'" . .
CP1 "C7'" "C8'" "N4'" .
CP1 "O7'" "C7'" . .
CP1 "N4'" "C7'" "C3'" .
CP1 "C5'" "N4'" "C'" .
CP1 "H5'1" "C5'" . .
CP1 "H5'2" "C5'" . .
CP1 "C'" "C5'" "O1'" .
CP1 OXT "C'" . .
CP1 "O1'" "C'" . .
CP1 "C3'" "N4'" "C2'" .
CP1 "H3'1" "C3'" . .
CP1 "H3'2" "C3'" . .
CP1 "C2'" "C3'" "N1'" .
CP1 "H2'1" "C2'" . .
CP1 "H2'2" "C2'" . .
CP1 "N1'" "C2'" "C1'" .
CP1 "H1'" "N1'" . .
CP1 "C1'" "N1'" "H1'1" .
CP1 "H1'3" "C1'" . .
CP1 "H1'2" "C1'" . .
CP1 "H1'1" "C1'" . END
CP1 N1 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
CP1 "C7'" "C8'" single 1.510 0.020
CP1 "C8'" N1 single 1.465 0.020
CP1 "H8'1" "C8'" single 1.092 0.020
CP1 "H8'2" "C8'" single 1.092 0.020
CP1 "O7'" "C7'" double 1.220 0.020
CP1 "N4'" "C7'" single 1.330 0.020
CP1 "C'" "C5'" single 1.510 0.020
CP1 "C5'" "N4'" single 1.455 0.020
CP1 "H5'1" "C5'" single 1.092 0.020
CP1 "H5'2" "C5'" single 1.092 0.020
CP1 "O1'" "C'" deloc 1.250 0.020
CP1 OXT "C'" deloc 1.250 0.020
CP1 "C3'" "N4'" single 1.455 0.020
CP1 "C2'" "C3'" single 1.524 0.020
CP1 "H3'1" "C3'" single 1.092 0.020
CP1 "H3'2" "C3'" single 1.092 0.020
CP1 "N1'" "C2'" single 1.450 0.020
CP1 "H2'1" "C2'" single 1.092 0.020
CP1 "H2'2" "C2'" single 1.092 0.020
CP1 "C1'" "N1'" single 1.450 0.020
CP1 "H1'" "N1'" single 1.010 0.020
CP1 "H1'1" "C1'" single 1.059 0.020
CP1 "H1'2" "C1'" single 1.059 0.020
CP1 "H1'3" "C1'" single 1.059 0.020
CP1 N1 C2 single 1.410 0.020
CP1 N1 C6 single 1.337 0.020
CP1 N3 C2 single 1.350 0.020
CP1 C2 O2 double 1.250 0.020
CP1 C4 N3 double 1.350 0.020
CP1 C5 C4 single 1.390 0.020
CP1 N4 C4 single 1.355 0.020
CP1 C6 C5 double 1.390 0.020
CP1 H5 C5 single 1.083 0.020
CP1 H6 C6 single 1.083 0.020
CP1 HN41 N4 single 1.010 0.020
CP1 HN42 N4 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
CP1 O2 C2 N3 120.000 3.000
CP1 O2 C2 N1 120.000 3.000
CP1 N3 C2 N1 120.000 3.000
CP1 C2 N3 C4 120.000 3.000
CP1 N3 C4 N4 120.000 3.000
CP1 N3 C4 C5 120.000 3.000
CP1 N4 C4 C5 120.000 3.000
CP1 C4 N4 HN42 120.000 3.000
CP1 C4 N4 HN41 120.000 3.000
CP1 HN42 N4 HN41 120.000 3.000
CP1 C4 C5 H5 120.000 3.000
CP1 C4 C5 C6 120.000 3.000
CP1 H5 C5 C6 120.000 3.000
CP1 C5 C6 H6 120.000 3.000
CP1 C5 C6 N1 120.000 3.000
CP1 H6 C6 N1 120.000 3.000
CP1 C6 N1 "C8'" 120.000 3.000
CP1 C6 N1 C2 120.000 3.000
CP1 "C8'" N1 C2 120.000 3.000
CP1 N1 "C8'" "H8'1" 109.470 3.000
CP1 N1 "C8'" "H8'2" 109.470 3.000
CP1 N1 "C8'" "C7'" 109.500 3.000
CP1 "H8'1" "C8'" "H8'2" 107.900 3.000
CP1 "H8'1" "C8'" "C7'" 109.470 3.000
CP1 "H8'2" "C8'" "C7'" 109.470 3.000
CP1 "C8'" "C7'" "O7'" 120.500 3.000
CP1 "C8'" "C7'" "N4'" 116.500 3.000
CP1 "O7'" "C7'" "N4'" 123.000 3.000
CP1 "C7'" "N4'" "C5'" 127.000 3.000
CP1 "C7'" "N4'" "C3'" 127.000 3.000
CP1 "C5'" "N4'" "C3'" 120.000 3.000
CP1 "N4'" "C5'" "H5'1" 109.470 3.000
CP1 "N4'" "C5'" "H5'2" 109.470 3.000
CP1 "N4'" "C5'" "C'" 109.500 3.000
CP1 "H5'1" "C5'" "H5'2" 107.900 3.000
CP1 "H5'1" "C5'" "C'" 109.470 3.000
CP1 "H5'2" "C5'" "C'" 109.470 3.000
CP1 "C5'" "C'" OXT 118.500 3.000
CP1 "C5'" "C'" "O1'" 118.500 3.000
CP1 OXT "C'" "O1'" 123.000 3.000
CP1 "N4'" "C3'" "H3'1" 109.470 3.000
CP1 "N4'" "C3'" "H3'2" 109.470 3.000
CP1 "N4'" "C3'" "C2'" 105.000 3.000
CP1 "H3'1" "C3'" "H3'2" 107.900 3.000
CP1 "H3'1" "C3'" "C2'" 109.470 3.000
CP1 "H3'2" "C3'" "C2'" 109.470 3.000
CP1 "C3'" "C2'" "H2'1" 109.470 3.000
CP1 "C3'" "C2'" "H2'2" 109.470 3.000
CP1 "C3'" "C2'" "N1'" 112.000 3.000
CP1 "H2'1" "C2'" "H2'2" 107.900 3.000
CP1 "H2'1" "C2'" "N1'" 109.470 3.000
CP1 "H2'2" "C2'" "N1'" 109.470 3.000
CP1 "C2'" "N1'" "H1'" 118.500 3.000
CP1 "C2'" "N1'" "C1'" 120.000 3.000
CP1 "H1'" "N1'" "C1'" 118.500 3.000
CP1 "N1'" "C1'" "H1'3" 109.470 3.000
CP1 "N1'" "C1'" "H1'2" 109.470 3.000
CP1 "N1'" "C1'" "H1'1" 109.470 3.000
CP1 "H1'3" "C1'" "H1'2" 109.470 3.000
CP1 "H1'3" "C1'" "H1'1" 109.470 3.000
CP1 "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
CP1 CONST_1 O2 C2 N3 C4 180.000 0.000 0
CP1 CONST_2 C2 N3 C4 C5 0.000 0.000 0
CP1 CONST_3 N3 C4 N4 HN41 -0.135 0.000 0
CP1 CONST_4 N3 C4 C5 C6 0.000 0.000 0
CP1 CONST_5 C4 C5 C6 N1 0.000 0.000 0
CP1 CONST_6 C5 C6 N1 "C8'" 180.000 0.000 0
CP1 CONST_7 C6 N1 C2 O2 180.000 0.000 0
CP1 var_1 C6 N1 "C8'" "C7'" 90.021 20.000 1
CP1 var_2 N1 "C8'" "C7'" "N4'" 174.869 20.000 3
CP1 CONST_8 "C8'" "C7'" "N4'" "C3'" 180.000 0.000 0
CP1 var_3 "C7'" "N4'" "C5'" "C'" -94.798 20.000 1
CP1 var_4 "N4'" "C5'" "C'" "O1'" 5.137 20.000 3
CP1 var_5 "C7'" "N4'" "C3'" "C2'" -89.988 20.000 1
CP1 var_6 "N4'" "C3'" "C2'" "N1'" 179.999 20.000 3
CP1 var_7 "C3'" "C2'" "N1'" "C1'" -179.995 20.000 3
CP1 var_8 "C2'" "N1'" "C1'" "H1'1" 179.977 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
CP1 plan-1 "C7'" 0.020
CP1 plan-1 "C8'" 0.020
CP1 plan-1 "O7'" 0.020
CP1 plan-1 "N4'" 0.020
CP1 plan-2 "C'" 0.020
CP1 plan-2 "C5'" 0.020
CP1 plan-2 "O1'" 0.020
CP1 plan-2 OXT 0.020
CP1 plan-3 "N4'" 0.020
CP1 plan-3 "C7'" 0.020
CP1 plan-3 "C5'" 0.020
CP1 plan-3 "C3'" 0.020
CP1 plan-4 "N1'" 0.020
CP1 plan-4 "C2'" 0.020
CP1 plan-4 "C1'" 0.020
CP1 plan-4 "H1'" 0.020
CP1 plan-5 N1 0.020
CP1 plan-5 "C8'" 0.020
CP1 plan-5 C2 0.020
CP1 plan-5 C6 0.020
CP1 plan-5 N3 0.020
CP1 plan-5 C4 0.020
CP1 plan-5 C5 0.020
CP1 plan-5 O2 0.020
CP1 plan-5 N4 0.020
CP1 plan-5 H5 0.020
CP1 plan-5 H6 0.020
CP1 plan-5 HN42 0.020
CP1 plan-5 HN41 0.020
CP1 plan-6 N4 0.020
CP1 plan-6 C4 0.020
CP1 plan-6 HN41 0.020
CP1 plan-6 HN42 0.020
# ------------------------------------------------------
|
