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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
7AP 7AP '(1S,2S)-1-(2,4-DIAMINOPTERIDIN-6-YL)' non-polymer 29 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7AP
#
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
7AP "O2'" O OH1 0.000 0.000 0.000 0.000
7AP HO1 H H 0.000 0.912 -0.312 0.069
7AP "C2'" C CH1 0.000 -0.327 0.207 -1.373
7AP "H2''" H H 0.000 -1.159 -0.462 -1.632
7AP "C3'" C CH3 0.000 -0.802 1.644 -1.539
7AP "H3'3" H H 0.000 -1.261 1.756 -2.487
7AP "H3'2" H H 0.000 -1.502 1.875 -0.779
7AP "H3'1" H H 0.000 0.026 2.300 -1.467
7AP "C1'" C CH1 0.000 0.881 -0.146 -2.280
7AP "H1''" H H 0.000 1.159 -1.188 -2.069
7AP "O1'" O OH1 0.000 0.450 -0.083 -3.650
7AP HO2 H H 0.000 -0.120 -0.840 -3.846
7AP C6 C CR6 0.000 2.098 0.687 -2.092
7AP C7 C CR16 0.000 3.084 0.308 -1.222
7AP H77 H H 0.000 2.971 -0.613 -0.663
7AP N8 N NRD6 0.000 4.193 1.053 -1.043
7AP C8A C CR66 0.000 4.321 2.190 -1.739
7AP N1 N NRD6 0.000 5.414 2.946 -1.578
7AP N5 N NRD6 0.000 2.199 1.821 -2.803
7AP C4A C CR66 0.000 3.308 2.564 -2.623
7AP C4 C CR6 0.000 3.507 3.748 -3.307
7AP N4 N NH2 0.000 2.502 4.167 -4.217
7AP HN4 H H 0.000 1.510 4.052 -3.999
7AP HN2 H H 0.000 2.745 4.595 -5.113
7AP N3 N NRD6 0.000 4.590 4.536 -3.172
7AP C2 C CR6 0.000 5.495 4.079 -2.300
7AP N2 N NH2 0.000 6.652 4.866 -2.117
7AP HN3 H H 0.000 7.502 4.467 -1.717
7AP HN1 H H 0.000 6.665 5.852 -2.380
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
7AP "O2'" n/a "C2'" START
7AP HO1 "O2'" . .
7AP "C2'" "O2'" "C1'" .
7AP "H2''" "C2'" . .
7AP "C3'" "C2'" "H3'1" .
7AP "H3'3" "C3'" . .
7AP "H3'2" "C3'" . .
7AP "H3'1" "C3'" . .
7AP "C1'" "C2'" C6 .
7AP "H1''" "C1'" . .
7AP "O1'" "C1'" HO2 .
7AP HO2 "O1'" . .
7AP C6 "C1'" N5 .
7AP C7 C6 N8 .
7AP H77 C7 . .
7AP N8 C7 C8A .
7AP C8A N8 N1 .
7AP N1 C8A . .
7AP N5 C6 C4A .
7AP C4A N5 C4 .
7AP C4 C4A N3 .
7AP N4 C4 HN2 .
7AP HN4 N4 . .
7AP HN2 N4 . .
7AP N3 C4 C2 .
7AP C2 N3 N2 .
7AP N2 C2 HN1 .
7AP HN3 N2 . .
7AP HN1 N2 . END
7AP N1 C2 . ADD
7AP C4A C8A . 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
7AP N1 C2 single 1.350 0.020
7AP N1 C8A double 1.350 0.020
7AP N2 C2 single 1.355 0.020
7AP C2 N3 double 1.350 0.020
7AP N3 C4 single 1.350 0.020
7AP N4 C4 single 1.355 0.020
7AP C4 C4A double 1.490 0.020
7AP C4A C8A single 1.490 0.020
7AP C4A N5 single 1.350 0.020
7AP C8A N8 single 1.350 0.020
7AP N5 C6 double 1.350 0.020
7AP C7 C6 single 1.390 0.020
7AP C6 "C1'" single 1.480 0.020
7AP N8 C7 double 1.337 0.020
7AP H77 C7 single 1.083 0.020
7AP "O1'" "C1'" single 1.432 0.020
7AP "C1'" "C2'" single 1.524 0.020
7AP "H1''" "C1'" single 1.099 0.020
7AP "C2'" "O2'" single 1.432 0.020
7AP "C3'" "C2'" single 1.524 0.020
7AP "H2''" "C2'" single 1.099 0.020
7AP "H3'1" "C3'" single 1.059 0.020
7AP "H3'2" "C3'" single 1.059 0.020
7AP "H3'3" "C3'" single 1.059 0.020
7AP HO1 "O2'" single 0.967 0.020
7AP HO2 "O1'" single 0.967 0.020
7AP HN1 N2 single 1.010 0.020
7AP HN2 N4 single 1.010 0.020
7AP HN3 N2 single 1.010 0.020
7AP HN4 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
7AP HO1 "O2'" "C2'" 109.470 3.000
7AP "O2'" "C2'" "H2''" 109.470 3.000
7AP "O2'" "C2'" "C3'" 109.470 3.000
7AP "O2'" "C2'" "C1'" 109.470 3.000
7AP "H2''" "C2'" "C3'" 108.340 3.000
7AP "H2''" "C2'" "C1'" 108.340 3.000
7AP "C3'" "C2'" "C1'" 111.000 3.000
7AP "C2'" "C3'" "H3'3" 109.470 3.000
7AP "C2'" "C3'" "H3'2" 109.470 3.000
7AP "C2'" "C3'" "H3'1" 109.470 3.000
7AP "H3'3" "C3'" "H3'2" 109.470 3.000
7AP "H3'3" "C3'" "H3'1" 109.470 3.000
7AP "H3'2" "C3'" "H3'1" 109.470 3.000
7AP "C2'" "C1'" "H1''" 108.340 3.000
7AP "C2'" "C1'" "O1'" 109.470 3.000
7AP "C2'" "C1'" C6 109.470 3.000
7AP "H1''" "C1'" "O1'" 109.470 3.000
7AP "H1''" "C1'" C6 109.470 3.000
7AP "O1'" "C1'" C6 109.470 3.000
7AP "C1'" "O1'" HO2 109.470 3.000
7AP "C1'" C6 C7 120.000 3.000
7AP "C1'" C6 N5 120.000 3.000
7AP C7 C6 N5 120.000 3.000
7AP C6 C7 H77 120.000 3.000
7AP C6 C7 N8 120.000 3.000
7AP H77 C7 N8 120.000 3.000
7AP C7 N8 C8A 120.000 3.000
7AP N8 C8A N1 120.000 3.000
7AP N8 C8A C4A 120.000 3.000
7AP N1 C8A C4A 120.000 3.000
7AP C8A N1 C2 120.000 3.000
7AP C6 N5 C4A 120.000 3.000
7AP N5 C4A C4 120.000 3.000
7AP N5 C4A C8A 120.000 3.000
7AP C4 C4A C8A 120.000 3.000
7AP C4A C4 N4 120.000 3.000
7AP C4A C4 N3 120.000 3.000
7AP N4 C4 N3 120.000 3.000
7AP C4 N4 HN4 120.000 3.000
7AP C4 N4 HN2 120.000 3.000
7AP HN4 N4 HN2 120.000 3.000
7AP C4 N3 C2 120.000 3.000
7AP N3 C2 N2 120.000 3.000
7AP N3 C2 N1 120.000 3.000
7AP N2 C2 N1 120.000 3.000
7AP C2 N2 HN3 120.000 3.000
7AP C2 N2 HN1 120.000 3.000
7AP HN3 N2 HN1 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
7AP var_1 HO1 "O2'" "C2'" "C1'" 0.390 20.000 1
7AP var_2 "O2'" "C2'" "C3'" "H3'1" 73.155 20.000 3
7AP var_3 "O2'" "C2'" "C1'" C6 -63.084 20.000 3
7AP var_4 "C2'" "C1'" "O1'" HO2 -72.621 20.000 1
7AP var_5 "C2'" "C1'" C6 N5 -87.991 20.000 1
7AP CONST_1 "C1'" C6 C7 N8 180.000 0.000 0
7AP CONST_2 C6 C7 N8 C8A 0.000 0.000 0
7AP CONST_3 C7 N8 C8A N1 180.000 0.000 0
7AP CONST_4 N8 C8A N1 C2 180.000 0.000 0
7AP CONST_5 C8A N1 C2 N3 0.000 0.000 0
7AP CONST_6 "C1'" C6 N5 C4A 180.000 0.000 0
7AP CONST_7 C6 N5 C4A C4 180.000 0.000 0
7AP CONST_8 N5 C4A C8A N8 0.000 0.000 0
7AP CONST_9 N5 C4A C4 N3 180.000 0.000 0
7AP CONST_10 C4A C4 N4 HN2 -140.618 0.000 0
7AP CONST_11 C4A C4 N3 C2 0.000 0.000 0
7AP CONST_12 C4 N3 C2 N2 180.000 0.000 0
7AP CONST_13 N3 C2 N2 HN1 19.591 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
7AP chir_01 "C1'" C6 "O1'" "C2'" positiv
7AP chir_02 "C2'" "C1'" "O2'" "C3'" negativ
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
7AP plan-1 N1 0.020
7AP plan-1 C2 0.020
7AP plan-1 C8A 0.020
7AP plan-1 N3 0.020
7AP plan-1 C4 0.020
7AP plan-1 N2 0.020
7AP plan-1 N4 0.020
7AP plan-1 C4A 0.020
7AP plan-1 N5 0.020
7AP plan-1 C6 0.020
7AP plan-1 C7 0.020
7AP plan-1 N8 0.020
7AP plan-1 "C1'" 0.020
7AP plan-1 H77 0.020
7AP plan-1 HN3 0.020
7AP plan-1 HN1 0.020
7AP plan-1 HN4 0.020
7AP plan-1 HN2 0.020
7AP plan-2 N2 0.020
7AP plan-2 C2 0.020
7AP plan-2 HN1 0.020
7AP plan-2 HN3 0.020
7AP plan-3 N4 0.020
7AP plan-3 C4 0.020
7AP plan-3 HN2 0.020
7AP plan-3 HN4 0.020
# ------------------------------------------------------
|
