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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
AMW AMW 'ADENOSINE MONOTUNGSTATE ' non-polymer 37 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMW
#
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
AMW O1W O O 0.000 0.000 0.000 0.000
AMW W W W 0.000 -0.616 0.095 1.638
AMW O2W O OH1 0.000 1.135 0.868 2.252
AMW HOW2 H H 0.000 1.808 0.990 1.602
AMW O3W O OH1 0.000 -0.372 -1.454 2.895
AMW HOW3 H H 0.000 0.410 -1.467 3.423
AMW "O5'" O O2 0.000 -2.367 -0.679 1.026
AMW "C5'" C CH2 0.000 -2.893 0.217 0.044
AMW "H5'1" H H 0.000 -2.191 0.297 -0.788
AMW "H5'2" H H 0.000 -3.040 1.202 0.492
AMW "C4'" C CH1 0.000 -4.232 -0.316 -0.468
AMW "H4'" H H 0.000 -4.098 -1.302 -0.934
AMW "C3'" C CH1 0.000 -4.859 0.673 -1.473
AMW "H3'" H H 0.000 -4.480 1.690 -1.300
AMW "O3'" O OH1 0.000 -4.591 0.261 -2.815
AMW "HO3'" H H 0.000 -4.991 0.891 -3.430
AMW "C2'" C CH1 0.000 -6.376 0.603 -1.176
AMW "H2'" H H 0.000 -6.751 1.584 -0.855
AMW "O2'" O OH1 0.000 -7.090 0.146 -2.327
AMW "HO2'" H H 0.000 -6.961 0.770 -3.054
AMW "C1'" C CH1 0.000 -6.482 -0.420 -0.023
AMW "H1'" H H 0.000 -6.696 -1.422 -0.420
AMW "O4'" O O2 0.000 -5.186 -0.398 0.614
AMW N9 N NR5 0.000 -7.523 -0.014 0.923
AMW C4 C CR56 0.000 -8.843 -0.385 0.888
AMW C5 C CR56 0.000 -9.454 0.247 1.983
AMW N7 N NRD5 0.000 -8.491 0.952 2.625
AMW C8 C CR15 0.000 -7.358 0.802 2.002
AMW H8 H H 0.000 -6.422 1.260 2.298
AMW N3 N NRD6 0.000 -9.582 -1.151 0.092
AMW C2 C CR16 0.000 -10.866 -1.320 0.325
AMW H2 H H 0.000 -11.439 -1.949 -0.345
AMW N1 N NRD6 0.000 -11.482 -0.751 1.344
AMW C6 C CR6 0.000 -10.826 0.030 2.194
AMW N6 N NH2 0.000 -11.480 0.622 3.260
AMW HN62 H H 0.000 -10.975 1.219 3.908
AMW HN61 H H 0.000 -12.473 0.467 3.407
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
AMW O1W n/a W START
AMW W O1W "O5'" .
AMW O2W W HOW2 .
AMW HOW2 O2W . .
AMW O3W W HOW3 .
AMW HOW3 O3W . .
AMW "O5'" W "C5'" .
AMW "C5'" "O5'" "C4'" .
AMW "H5'1" "C5'" . .
AMW "H5'2" "C5'" . .
AMW "C4'" "C5'" "C3'" .
AMW "H4'" "C4'" . .
AMW "C3'" "C4'" "C2'" .
AMW "H3'" "C3'" . .
AMW "O3'" "C3'" "HO3'" .
AMW "HO3'" "O3'" . .
AMW "C2'" "C3'" "C1'" .
AMW "H2'" "C2'" . .
AMW "O2'" "C2'" "HO2'" .
AMW "HO2'" "O2'" . .
AMW "C1'" "C2'" N9 .
AMW "H1'" "C1'" . .
AMW "O4'" "C1'" . .
AMW N9 "C1'" C4 .
AMW C4 N9 N3 .
AMW C5 C4 N7 .
AMW N7 C5 C8 .
AMW C8 N7 H8 .
AMW H8 C8 . .
AMW N3 C4 C2 .
AMW C2 N3 N1 .
AMW H2 C2 . .
AMW N1 C2 C6 .
AMW C6 N1 N6 .
AMW N6 C6 HN61 .
AMW HN62 N6 . .
AMW HN61 N6 . END
AMW "C4'" "O4'" . ADD
AMW N9 C8 . ADD
AMW C5 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
AMW W O1W double 2.040 0.020
AMW O2W W single 2.234 0.020
AMW O3W W single 2.234 0.020
AMW "O5'" W single 2.135 0.020
AMW HOW2 O2W single 0.967 0.020
AMW HOW3 O3W single 0.967 0.020
AMW "C5'" "O5'" single 1.426 0.020
AMW "C4'" "C5'" single 1.524 0.020
AMW "H5'1" "C5'" single 1.092 0.020
AMW "H5'2" "C5'" single 1.092 0.020
AMW "C4'" "O4'" single 1.426 0.020
AMW "C3'" "C4'" single 1.524 0.020
AMW "H4'" "C4'" single 1.099 0.020
AMW "O4'" "C1'" single 1.426 0.020
AMW "O3'" "C3'" single 1.432 0.020
AMW "C2'" "C3'" single 1.524 0.020
AMW "H3'" "C3'" single 1.099 0.020
AMW "HO3'" "O3'" single 0.967 0.020
AMW "O2'" "C2'" single 1.432 0.020
AMW "C1'" "C2'" single 1.524 0.020
AMW "H2'" "C2'" single 1.099 0.020
AMW "HO2'" "O2'" single 0.967 0.020
AMW N9 "C1'" single 1.485 0.020
AMW "H1'" "C1'" single 1.099 0.020
AMW N9 C8 single 1.337 0.020
AMW C4 N9 single 1.337 0.020
AMW C8 N7 double 1.350 0.020
AMW H8 C8 single 1.083 0.020
AMW N7 C5 single 1.350 0.020
AMW C5 C6 single 1.490 0.020
AMW C5 C4 double 1.490 0.020
AMW N6 C6 single 1.355 0.020
AMW C6 N1 double 1.350 0.020
AMW HN61 N6 single 1.010 0.020
AMW HN62 N6 single 1.010 0.020
AMW N1 C2 single 1.337 0.020
AMW C2 N3 double 1.337 0.020
AMW H2 C2 single 1.083 0.020
AMW N3 C4 single 1.355 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
AMW O1W W O2W 90.000 3.000
AMW O1W W O3W 120.000 3.000
AMW O1W W "O5'" 90.000 3.000
AMW O2W W O3W 90.000 3.000
AMW O2W W "O5'" 180.000 3.000
AMW O3W W "O5'" 90.000 3.000
AMW W O2W HOW2 120.000 3.000
AMW W O3W HOW3 120.000 3.000
AMW W "O5'" "C5'" 120.000 3.000
AMW "O5'" "C5'" "H5'1" 109.470 3.000
AMW "O5'" "C5'" "H5'2" 109.470 3.000
AMW "O5'" "C5'" "C4'" 109.470 3.000
AMW "H5'1" "C5'" "H5'2" 107.900 3.000
AMW "H5'1" "C5'" "C4'" 109.470 3.000
AMW "H5'2" "C5'" "C4'" 109.470 3.000
AMW "C5'" "C4'" "H4'" 108.340 3.000
AMW "C5'" "C4'" "C3'" 111.000 3.000
AMW "C5'" "C4'" "O4'" 109.470 3.000
AMW "H4'" "C4'" "C3'" 108.340 3.000
AMW "H4'" "C4'" "O4'" 109.470 3.000
AMW "C3'" "C4'" "O4'" 109.470 3.000
AMW "C4'" "C3'" "H3'" 108.340 3.000
AMW "C4'" "C3'" "O3'" 109.470 3.000
AMW "C4'" "C3'" "C2'" 111.000 3.000
AMW "H3'" "C3'" "O3'" 109.470 3.000
AMW "H3'" "C3'" "C2'" 108.340 3.000
AMW "O3'" "C3'" "C2'" 109.470 3.000
AMW "C3'" "O3'" "HO3'" 109.470 3.000
AMW "C3'" "C2'" "H2'" 108.340 3.000
AMW "C3'" "C2'" "O2'" 109.470 3.000
AMW "C3'" "C2'" "C1'" 111.000 3.000
AMW "H2'" "C2'" "O2'" 109.470 3.000
AMW "H2'" "C2'" "C1'" 108.340 3.000
AMW "O2'" "C2'" "C1'" 109.470 3.000
AMW "C2'" "O2'" "HO2'" 109.470 3.000
AMW "C2'" "C1'" "H1'" 108.340 3.000
AMW "C2'" "C1'" "O4'" 109.470 3.000
AMW "C2'" "C1'" N9 109.470 3.000
AMW "H1'" "C1'" "O4'" 109.470 3.000
AMW "H1'" "C1'" N9 109.470 3.000
AMW "O4'" "C1'" N9 109.470 3.000
AMW "C1'" "O4'" "C4'" 111.800 3.000
AMW "C1'" N9 C4 126.000 3.000
AMW "C1'" N9 C8 126.000 3.000
AMW C4 N9 C8 108.000 3.000
AMW N9 C4 C5 108.000 3.000
AMW N9 C4 N3 132.000 3.000
AMW C5 C4 N3 120.000 3.000
AMW C4 C5 N7 108.000 3.000
AMW C4 C5 C6 120.000 3.000
AMW N7 C5 C6 132.000 3.000
AMW C5 N7 C8 108.000 3.000
AMW N7 C8 H8 126.000 3.000
AMW N7 C8 N9 108.000 3.000
AMW H8 C8 N9 126.000 3.000
AMW C4 N3 C2 120.000 3.000
AMW N3 C2 H2 120.000 3.000
AMW N3 C2 N1 120.000 3.000
AMW H2 C2 N1 120.000 3.000
AMW C2 N1 C6 120.000 3.000
AMW N1 C6 N6 120.000 3.000
AMW N1 C6 C5 120.000 3.000
AMW N6 C6 C5 120.000 3.000
AMW C6 N6 HN62 120.000 3.000
AMW C6 N6 HN61 120.000 3.000
AMW HN62 N6 HN61 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
AMW var_1 HOW2 O2W W O1W 0.000 20.000 1
AMW var_2 HOW3 O3W W O2W 0.000 20.000 1
AMW var_3 "C5'" "O5'" W O1W 0.000 20.000 1
AMW var_4 W "O5'" "C5'" "C4'" 179.935 20.000 1
AMW var_5 "O5'" "C5'" "C4'" "C3'" 176.893 20.000 3
AMW var_6 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
AMW var_7 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
AMW var_8 "C4'" "C3'" "O3'" "HO3'" 179.989 20.000 1
AMW var_9 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
AMW var_10 "C3'" "C2'" "O2'" "HO2'" -61.476 20.000 1
AMW var_11 "C3'" "C2'" "C1'" N9 150.000 20.000 3
AMW var_12 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
AMW var_13 "C2'" "C1'" N9 C4 91.519 20.000 1
AMW CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
AMW CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
AMW CONST_3 N9 C4 C5 N7 0.000 0.000 0
AMW CONST_4 C4 C5 C6 N1 0.000 0.000 0
AMW CONST_5 C4 C5 N7 C8 0.000 0.000 0
AMW CONST_6 C5 N7 C8 N9 0.000 0.000 0
AMW CONST_7 N9 C4 N3 C2 180.000 0.000 0
AMW CONST_8 C4 N3 C2 N1 0.000 0.000 0
AMW CONST_9 N3 C2 N1 C6 0.000 0.000 0
AMW CONST_10 C2 N1 C6 N6 180.000 0.000 0
AMW CONST_11 N1 C6 N6 HN61 -0.003 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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
AMW chir_01 "C4'" "C5'" "O4'" "C3'" negativ
. . . . .
AMW chir_02 "C3'" "C4'" "O3'" "C2'" negativ
. . . . .
AMW chir_03 "C2'" "C3'" "O2'" "C1'" negativ
. . . . .
AMW chir_04 "C1'" "O4'" "C2'" N9 positiv
. . . . .
AMW chir_05 W O2W "O5'" O1W cross3
O3W . . . .
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
AMW plan-1 N9 0.020
AMW plan-1 "C1'" 0.020
AMW plan-1 C8 0.020
AMW plan-1 C4 0.020
AMW plan-1 N7 0.020
AMW plan-1 H8 0.020
AMW plan-1 C5 0.020
AMW plan-1 C6 0.020
AMW plan-1 N1 0.020
AMW plan-1 C2 0.020
AMW plan-1 N3 0.020
AMW plan-1 N6 0.020
AMW plan-1 H2 0.020
AMW plan-1 HN62 0.020
AMW plan-1 HN61 0.020
AMW plan-2 N6 0.020
AMW plan-2 C6 0.020
AMW plan-2 HN61 0.020
AMW plan-2 HN62 0.020
# ------------------------------------------------------
|
