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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
C2P C2P 'CYTIDINE-2'-MONOPHOSPHATE ' non-polymer 33 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C2P
#
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
C2P O3P O OP -0.666 0.000 0.000 0.000
C2P P P P 0.000 -0.667 -0.071 1.356
C2P O1P O OP -0.666 -0.772 1.320 1.941
C2P O2P O OP -0.666 0.157 -0.944 2.279
C2P "O2'" O O2 0.000 -2.141 -0.698 1.197
C2P "C2'" C CH1 0.000 -2.865 0.167 0.320
C2P "H2'" H H 0.000 -2.227 0.997 -0.016
C2P "C3'" C CH1 0.000 -4.132 0.708 1.021
C2P "H3'" H H 0.000 -4.125 1.807 1.034
C2P "O3'" O OH1 0.000 -4.232 0.194 2.349
C2P "HO3'" H H 0.000 -5.059 0.494 2.749
C2P "C4'" C CH1 0.000 -5.296 0.186 0.149
C2P "H4'" H H 0.000 -5.686 -0.757 0.558
C2P "C5'" C CH2 0.000 -6.410 1.229 0.061
C2P "H5'1" H H 0.000 -6.003 2.163 -0.332
C2P "H5'2" H H 0.000 -6.823 1.404 1.057
C2P "O5'" O OH1 0.000 -7.441 0.755 -0.807
C2P "HO5'" H H 0.000 -8.144 1.415 -0.862
C2P "O4'" O O2 0.000 -4.711 -0.037 -1.152
C2P "C1'" C CH1 0.000 -3.414 -0.617 -0.892
C2P "H1'" H H 0.000 -3.514 -1.683 -0.644
C2P N1 N NR6 0.000 -2.536 -0.444 -2.051
C2P C6 C CR16 0.000 -1.970 -1.533 -2.642
C2P H6 H H 0.000 -2.162 -2.526 -2.256
C2P C5 C CR16 0.000 -1.165 -1.361 -3.716
C2P H5 H H 0.000 -0.712 -2.213 -4.206
C2P C4 C CR6 0.000 -0.925 -0.054 -4.187
C2P N4 N NH2 0.000 -0.107 0.152 -5.275
C2P HN42 H H 0.000 0.332 -0.634 -5.742
C2P HN41 H H 0.000 0.063 1.090 -5.618
C2P N3 N NRD6 0.000 -1.498 0.978 -3.579
C2P C2 C CR6 0.000 -2.293 0.791 -2.527
C2P O2 O O 0.000 -2.807 1.755 -1.986
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
C2P O3P n/a P START
C2P P O3P "O2'" .
C2P O1P P . .
C2P O2P P . .
C2P "O2'" P "C2'" .
C2P "C2'" "O2'" "C3'" .
C2P "H2'" "C2'" . .
C2P "C3'" "C2'" "C4'" .
C2P "H3'" "C3'" . .
C2P "O3'" "C3'" "HO3'" .
C2P "HO3'" "O3'" . .
C2P "C4'" "C3'" "O4'" .
C2P "H4'" "C4'" . .
C2P "C5'" "C4'" "O5'" .
C2P "H5'1" "C5'" . .
C2P "H5'2" "C5'" . .
C2P "O5'" "C5'" "HO5'" .
C2P "HO5'" "O5'" . .
C2P "O4'" "C4'" "C1'" .
C2P "C1'" "O4'" N1 .
C2P "H1'" "C1'" . .
C2P N1 "C1'" C6 .
C2P C6 N1 C5 .
C2P H6 C6 . .
C2P C5 C6 C4 .
C2P H5 C5 . .
C2P C4 C5 N3 .
C2P N4 C4 HN41 .
C2P HN42 N4 . .
C2P HN41 N4 . .
C2P N3 C4 C2 .
C2P C2 N3 O2 .
C2P O2 C2 . END
C2P N1 C2 . ADD
C2P "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
C2P N1 C2 single 1.410 0.020
C2P C6 N1 single 1.337 0.020
C2P N1 "C1'" single 1.465 0.020
C2P C2 N3 single 1.350 0.020
C2P O2 C2 double 1.250 0.020
C2P N3 C4 double 1.350 0.020
C2P C4 C5 single 1.390 0.020
C2P N4 C4 single 1.355 0.020
C2P C5 C6 double 1.390 0.020
C2P H5 C5 single 1.083 0.020
C2P H6 C6 single 1.083 0.020
C2P HN41 N4 single 1.010 0.020
C2P HN42 N4 single 1.010 0.020
C2P "C1'" "C2'" single 1.524 0.020
C2P "C1'" "O4'" single 1.426 0.020
C2P "H1'" "C1'" single 1.099 0.020
C2P "C2'" "O2'" single 1.426 0.020
C2P "C3'" "C2'" single 1.524 0.020
C2P "H2'" "C2'" single 1.099 0.020
C2P "O2'" P single 1.610 0.020
C2P "C4'" "C3'" single 1.524 0.020
C2P "O3'" "C3'" single 1.432 0.020
C2P "H3'" "C3'" single 1.099 0.020
C2P "O4'" "C4'" single 1.426 0.020
C2P "C5'" "C4'" single 1.524 0.020
C2P "H4'" "C4'" single 1.099 0.020
C2P "HO3'" "O3'" single 0.967 0.020
C2P "O5'" "C5'" single 1.432 0.020
C2P "H5'1" "C5'" single 1.092 0.020
C2P "H5'2" "C5'" single 1.092 0.020
C2P "HO5'" "O5'" single 0.967 0.020
C2P O1P P deloc 1.510 0.020
C2P O2P P deloc 1.510 0.020
C2P P O3P 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
C2P O3P P O1P 119.900 3.000
C2P O3P P O2P 119.900 3.000
C2P O3P P "O2'" 108.200 3.000
C2P O1P P O2P 119.900 3.000
C2P O1P P "O2'" 108.200 3.000
C2P O2P P "O2'" 108.200 3.000
C2P P "O2'" "C2'" 120.500 3.000
C2P "O2'" "C2'" "H2'" 109.470 3.000
C2P "O2'" "C2'" "C3'" 109.470 3.000
C2P "O2'" "C2'" "C1'" 109.470 3.000
C2P "H2'" "C2'" "C3'" 108.340 3.000
C2P "H2'" "C2'" "C1'" 108.340 3.000
C2P "C3'" "C2'" "C1'" 111.000 3.000
C2P "C2'" "C3'" "H3'" 108.340 3.000
C2P "C2'" "C3'" "O3'" 109.470 3.000
C2P "C2'" "C3'" "C4'" 111.000 3.000
C2P "H3'" "C3'" "O3'" 109.470 3.000
C2P "H3'" "C3'" "C4'" 108.340 3.000
C2P "O3'" "C3'" "C4'" 109.470 3.000
C2P "C3'" "O3'" "HO3'" 109.470 3.000
C2P "C3'" "C4'" "H4'" 108.340 3.000
C2P "C3'" "C4'" "C5'" 111.000 3.000
C2P "C3'" "C4'" "O4'" 109.470 3.000
C2P "H4'" "C4'" "C5'" 108.340 3.000
C2P "H4'" "C4'" "O4'" 109.470 3.000
C2P "C5'" "C4'" "O4'" 109.470 3.000
C2P "C4'" "C5'" "H5'1" 109.470 3.000
C2P "C4'" "C5'" "H5'2" 109.470 3.000
C2P "C4'" "C5'" "O5'" 109.470 3.000
C2P "H5'1" "C5'" "H5'2" 107.900 3.000
C2P "H5'1" "C5'" "O5'" 109.470 3.000
C2P "H5'2" "C5'" "O5'" 109.470 3.000
C2P "C5'" "O5'" "HO5'" 109.470 3.000
C2P "C4'" "O4'" "C1'" 111.800 3.000
C2P "O4'" "C1'" "H1'" 109.470 3.000
C2P "O4'" "C1'" N1 109.470 3.000
C2P "O4'" "C1'" "C2'" 109.470 3.000
C2P "H1'" "C1'" N1 109.470 3.000
C2P "H1'" "C1'" "C2'" 108.340 3.000
C2P N1 "C1'" "C2'" 109.470 3.000
C2P "C1'" N1 C6 120.000 3.000
C2P "C1'" N1 C2 120.000 3.000
C2P C6 N1 C2 120.000 3.000
C2P N1 C6 H6 120.000 3.000
C2P N1 C6 C5 120.000 3.000
C2P H6 C6 C5 120.000 3.000
C2P C6 C5 H5 120.000 3.000
C2P C6 C5 C4 120.000 3.000
C2P H5 C5 C4 120.000 3.000
C2P C5 C4 N4 120.000 3.000
C2P C5 C4 N3 120.000 3.000
C2P N4 C4 N3 120.000 3.000
C2P C4 N4 HN42 120.000 3.000
C2P C4 N4 HN41 120.000 3.000
C2P HN42 N4 HN41 120.000 3.000
C2P C4 N3 C2 120.000 3.000
C2P N3 C2 O2 120.000 3.000
C2P N3 C2 N1 120.000 3.000
C2P O2 C2 N1 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
C2P var_1 O3P P "O2'" "C2'" -59.954 20.000 1
C2P var_2 P "O2'" "C2'" "C3'" -121.482 20.000 1
C2P var_3 "O2'" "C2'" "C3'" "C4'" -120.000 20.000 3
C2P var_4 "C2'" "C3'" "O3'" "HO3'" -176.176 20.000 1
C2P var_5 "C2'" "C3'" "C4'" "O4'" -30.000 20.000 3
C2P var_6 "C3'" "C4'" "C5'" "O5'" 176.895 20.000 3
C2P var_7 "C4'" "C5'" "O5'" "HO5'" -179.983 20.000 1
C2P var_8 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
C2P var_9 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
C2P var_10 "O4'" "C1'" "C2'" "O2'" 150.000 20.000 3
C2P var_11 "O4'" "C1'" N1 C6 -123.008 20.000 1
C2P CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
C2P CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
C2P CONST_3 N1 C6 C5 C4 0.000 0.000 0
C2P CONST_4 C6 C5 C4 N3 0.000 0.000 0
C2P CONST_5 C5 C4 N4 HN41 179.705 0.000 0
C2P CONST_6 C5 C4 N3 C2 0.000 0.000 0
C2P CONST_7 C4 N3 C2 O2 180.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
C2P chir_01 "C1'" N1 "C2'" "O4'" negativ
C2P chir_02 "C2'" "C1'" "O2'" "C3'" positiv
C2P chir_03 "C3'" "C2'" "C4'" "O3'" negativ
C2P chir_04 "C4'" "C3'" "O4'" "C5'" positiv
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
C2P plan-1 N1 0.020
C2P plan-1 C2 0.020
C2P plan-1 C6 0.020
C2P plan-1 "C1'" 0.020
C2P plan-1 N3 0.020
C2P plan-1 C4 0.020
C2P plan-1 C5 0.020
C2P plan-1 O2 0.020
C2P plan-1 N4 0.020
C2P plan-1 H5 0.020
C2P plan-1 H6 0.020
C2P plan-1 HN42 0.020
C2P plan-1 HN41 0.020
C2P plan-2 N4 0.020
C2P plan-2 C4 0.020
C2P plan-2 HN41 0.020
C2P plan-2 HN42 0.020
# ------------------------------------------------------
|
