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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
MAO MAO '. ' non-polymer 45 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MAO
#
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
MAO "O3'" O OH1 0.000 0.000 0.000 0.000
MAO "HO3'" H H 0.000 0.468 -0.639 0.554
MAO "C3'" C CH1 0.000 -1.254 -0.552 -0.406
MAO "H3'" H H 0.000 -1.098 -1.467 -0.994
MAO "C4'" C CH1 0.000 -2.069 0.476 -1.213
MAO "H4'" H H 0.000 -1.513 1.421 -1.284
MAO "C5'" C CH2 0.000 -2.349 -0.068 -2.616
MAO "H5'1" H H 0.000 -2.911 -1.000 -2.538
MAO "H5'2" H H 0.000 -1.404 -0.256 -3.128
MAO ND N NT 0.000 -3.132 0.916 -3.375
MAO CE C CH3 0.000 -2.265 2.085 -3.572
MAO HE3 H H 0.000 -1.316 1.767 -3.918
MAO HE2 H H 0.000 -2.702 2.732 -4.288
MAO HE1 H H 0.000 -2.151 2.600 -2.654
MAO CG C CH2 0.000 -3.365 0.335 -4.704
MAO HG1 H H 0.000 -2.474 -0.210 -5.024
MAO HG2 H H 0.000 -3.577 1.134 -5.418
MAO CB C CH2 0.000 -4.555 -0.623 -4.638
MAO HB1 H H 0.000 -4.369 -1.380 -3.873
MAO HB2 H H 0.000 -4.682 -1.110 -5.607
MAO OA O O2 0.000 -5.739 0.107 -4.311
MAO N N NH2 0.000 -6.834 -0.862 -4.264
MAO HN2 H H 0.000 -6.690 -1.871 -4.447
MAO HN1 H H 0.000 -7.808 -0.586 -4.046
MAO "C2'" C CH1 0.000 -2.142 -0.848 0.830
MAO "H2'" H H 0.000 -2.732 -1.762 0.679
MAO "O2'" O OH1 0.000 -1.349 -0.943 2.016
MAO "HO2'" H H 0.000 -0.786 -1.727 1.964
MAO "C1'" C CH1 0.000 -3.059 0.400 0.878
MAO "H1'" H H 0.000 -2.543 1.241 1.361
MAO "O4'" O O2 0.000 -3.307 0.688 -0.514
MAO N9 N NR5 0.000 -4.313 0.096 1.572
MAO C8 C CR15 0.000 -5.432 -0.448 1.015
MAO H8 H H 0.000 -5.535 -0.728 -0.026
MAO N7 N NRD5 0.000 -6.357 -0.581 1.919
MAO C5 C CR56 0.000 -5.893 -0.131 3.110
MAO C4 C CR56 0.000 -4.575 0.303 2.903
MAO C6 C CR6 0.000 -6.431 -0.030 4.405
MAO N6 N NH2 0.000 -7.722 -0.447 4.671
MAO HN62 H H 0.000 -8.301 -0.833 3.932
MAO HN61 H H 0.000 -8.106 -0.371 5.608
MAO N1 N NRD6 0.000 -5.668 0.478 5.368
MAO C2 C CR16 0.000 -4.435 0.879 5.123
MAO H2 H H 0.000 -3.849 1.287 5.937
MAO N3 N NRD6 0.000 -3.891 0.802 3.927
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
MAO "O3'" n/a "C3'" START
MAO "HO3'" "O3'" . .
MAO "C3'" "O3'" "C2'" .
MAO "H3'" "C3'" . .
MAO "C4'" "C3'" "C5'" .
MAO "H4'" "C4'" . .
MAO "C5'" "C4'" ND .
MAO "H5'1" "C5'" . .
MAO "H5'2" "C5'" . .
MAO ND "C5'" CG .
MAO CE ND HE1 .
MAO HE3 CE . .
MAO HE2 CE . .
MAO HE1 CE . .
MAO CG ND CB .
MAO HG1 CG . .
MAO HG2 CG . .
MAO CB CG OA .
MAO HB1 CB . .
MAO HB2 CB . .
MAO OA CB N .
MAO N OA HN1 .
MAO HN2 N . .
MAO HN1 N . .
MAO "C2'" "C3'" "C1'" .
MAO "H2'" "C2'" . .
MAO "O2'" "C2'" "HO2'" .
MAO "HO2'" "O2'" . .
MAO "C1'" "C2'" N9 .
MAO "H1'" "C1'" . .
MAO "O4'" "C1'" . .
MAO N9 "C1'" C8 .
MAO C8 N9 N7 .
MAO H8 C8 . .
MAO N7 C8 C5 .
MAO C5 N7 C6 .
MAO C4 C5 . .
MAO C6 C5 N1 .
MAO N6 C6 HN61 .
MAO HN62 N6 . .
MAO HN61 N6 . .
MAO N1 C6 C2 .
MAO C2 N1 N3 .
MAO H2 C2 . .
MAO N3 C2 . END
MAO "C4'" "O4'" . ADD
MAO N9 C4 . ADD
MAO C4 N3 . 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
MAO N OA single 1.335 0.020
MAO HN1 N single 1.010 0.020
MAO HN2 N single 1.010 0.020
MAO OA CB single 1.426 0.020
MAO CB CG single 1.524 0.020
MAO HB1 CB single 1.092 0.020
MAO HB2 CB single 1.092 0.020
MAO CG ND single 1.469 0.020
MAO HG1 CG single 1.092 0.020
MAO HG2 CG single 1.092 0.020
MAO CE ND single 1.469 0.020
MAO ND "C5'" single 1.469 0.020
MAO HE1 CE single 1.059 0.020
MAO HE2 CE single 1.059 0.020
MAO HE3 CE single 1.059 0.020
MAO "C5'" "C4'" single 1.524 0.020
MAO "H5'1" "C5'" single 1.092 0.020
MAO "H5'2" "C5'" single 1.092 0.020
MAO "C4'" "O4'" single 1.426 0.020
MAO "C4'" "C3'" single 1.524 0.020
MAO "H4'" "C4'" single 1.099 0.020
MAO "O4'" "C1'" single 1.426 0.020
MAO N9 "C1'" single 1.485 0.020
MAO "C1'" "C2'" single 1.524 0.020
MAO "H1'" "C1'" single 1.099 0.020
MAO N9 C4 single 1.337 0.020
MAO C8 N9 single 1.337 0.020
MAO C4 N3 double 1.355 0.020
MAO C4 C5 single 1.490 0.020
MAO N3 C2 single 1.337 0.020
MAO C2 N1 double 1.337 0.020
MAO H2 C2 single 1.083 0.020
MAO N1 C6 single 1.350 0.020
MAO N6 C6 single 1.355 0.020
MAO C6 C5 double 1.490 0.020
MAO HN61 N6 single 1.010 0.020
MAO HN62 N6 single 1.010 0.020
MAO C5 N7 single 1.350 0.020
MAO N7 C8 double 1.350 0.020
MAO H8 C8 single 1.083 0.020
MAO "O2'" "C2'" single 1.432 0.020
MAO "C2'" "C3'" single 1.524 0.020
MAO "H2'" "C2'" single 1.099 0.020
MAO "HO2'" "O2'" single 0.967 0.020
MAO "C3'" "O3'" single 1.432 0.020
MAO "H3'" "C3'" single 1.099 0.020
MAO "HO3'" "O3'" single 0.967 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
MAO "HO3'" "O3'" "C3'" 109.470 3.000
MAO "O3'" "C3'" "H3'" 109.470 3.000
MAO "O3'" "C3'" "C4'" 109.470 3.000
MAO "O3'" "C3'" "C2'" 109.470 3.000
MAO "H3'" "C3'" "C4'" 108.340 3.000
MAO "H3'" "C3'" "C2'" 108.340 3.000
MAO "C4'" "C3'" "C2'" 111.000 3.000
MAO "C3'" "C4'" "H4'" 108.340 3.000
MAO "C3'" "C4'" "C5'" 111.000 3.000
MAO "C3'" "C4'" "O4'" 109.470 3.000
MAO "H4'" "C4'" "C5'" 108.340 3.000
MAO "H4'" "C4'" "O4'" 109.470 3.000
MAO "C5'" "C4'" "O4'" 109.470 3.000
MAO "C4'" "C5'" "H5'1" 109.470 3.000
MAO "C4'" "C5'" "H5'2" 109.470 3.000
MAO "C4'" "C5'" ND 109.500 3.000
MAO "H5'1" "C5'" "H5'2" 107.900 3.000
MAO "H5'1" "C5'" ND 109.470 3.000
MAO "H5'2" "C5'" ND 109.470 3.000
MAO "C5'" ND CE 109.470 3.000
MAO "C5'" ND CG 109.470 3.000
MAO CE ND CG 109.470 3.000
MAO ND CE HE3 109.470 3.000
MAO ND CE HE2 109.470 3.000
MAO ND CE HE1 109.470 3.000
MAO HE3 CE HE2 109.470 3.000
MAO HE3 CE HE1 109.470 3.000
MAO HE2 CE HE1 109.470 3.000
MAO ND CG HG1 109.470 3.000
MAO ND CG HG2 109.470 3.000
MAO ND CG CB 109.470 3.000
MAO HG1 CG HG2 107.900 3.000
MAO HG1 CG CB 109.470 3.000
MAO HG2 CG CB 109.470 3.000
MAO CG CB HB1 109.470 3.000
MAO CG CB HB2 109.470 3.000
MAO CG CB OA 109.470 3.000
MAO HB1 CB HB2 107.900 3.000
MAO HB1 CB OA 109.470 3.000
MAO HB2 CB OA 109.470 3.000
MAO CB OA N 120.000 3.000
MAO OA N HN2 120.000 3.000
MAO OA N HN1 120.000 3.000
MAO HN2 N HN1 120.000 3.000
MAO "C3'" "C2'" "H2'" 108.340 3.000
MAO "C3'" "C2'" "O2'" 109.470 3.000
MAO "C3'" "C2'" "C1'" 111.000 3.000
MAO "H2'" "C2'" "O2'" 109.470 3.000
MAO "H2'" "C2'" "C1'" 108.340 3.000
MAO "O2'" "C2'" "C1'" 109.470 3.000
MAO "C2'" "O2'" "HO2'" 109.470 3.000
MAO "C2'" "C1'" "H1'" 108.340 3.000
MAO "C2'" "C1'" "O4'" 109.470 3.000
MAO "C2'" "C1'" N9 109.470 3.000
MAO "H1'" "C1'" "O4'" 109.470 3.000
MAO "H1'" "C1'" N9 109.470 3.000
MAO "O4'" "C1'" N9 109.470 3.000
MAO "C1'" "O4'" "C4'" 111.800 3.000
MAO "C1'" N9 C8 126.000 3.000
MAO "C1'" N9 C4 126.000 3.000
MAO C8 N9 C4 108.000 3.000
MAO N9 C8 H8 126.000 3.000
MAO N9 C8 N7 108.000 3.000
MAO H8 C8 N7 126.000 3.000
MAO C8 N7 C5 108.000 3.000
MAO N7 C5 C4 108.000 3.000
MAO N7 C5 C6 132.000 3.000
MAO C4 C5 C6 120.000 3.000
MAO C5 C4 N9 108.000 3.000
MAO C5 C4 N3 120.000 3.000
MAO N9 C4 N3 132.000 3.000
MAO C5 C6 N6 120.000 3.000
MAO C5 C6 N1 120.000 3.000
MAO N6 C6 N1 120.000 3.000
MAO C6 N6 HN62 120.000 3.000
MAO C6 N6 HN61 120.000 3.000
MAO HN62 N6 HN61 120.000 3.000
MAO C6 N1 C2 120.000 3.000
MAO N1 C2 H2 120.000 3.000
MAO N1 C2 N3 120.000 3.000
MAO H2 C2 N3 120.000 3.000
MAO C2 N3 C4 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
MAO var_1 "HO3'" "O3'" "C3'" "C2'" 61.485 20.000 1
MAO var_2 "O3'" "C3'" "C4'" "C5'" 120.000 20.000 3
MAO var_3 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
MAO var_4 "C3'" "C4'" "C5'" ND 179.686 20.000 3
MAO var_5 "C4'" "C5'" ND CG 179.954 20.000 1
MAO var_6 "C5'" ND CE HE1 -72.215 20.000 1
MAO var_7 "C5'" ND CG CB 82.230 20.000 1
MAO var_8 ND CG CB OA 64.050 20.000 3
MAO var_9 CG CB OA N 179.988 20.000 1
MAO var_10 CB OA N HN1 -179.979 20.000 1
MAO var_11 "O3'" "C3'" "C2'" "C1'" 90.000 20.000 3
MAO var_12 "C3'" "C2'" "O2'" "HO2'" -67.291 20.000 1
MAO var_13 "C3'" "C2'" "C1'" N9 150.000 20.000 3
MAO var_14 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
MAO var_15 "C2'" "C1'" N9 C8 -85.617 20.000 1
MAO CONST_1 "C1'" N9 C4 C5 180.000 0.000 0
MAO CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
MAO CONST_3 N9 C8 N7 C5 0.000 0.000 0
MAO CONST_4 C8 N7 C5 C6 180.000 0.000 0
MAO CONST_5 N7 C5 C4 N9 0.000 0.000 0
MAO CONST_6 C5 C4 N3 C2 0.000 0.000 0
MAO CONST_7 N7 C5 C6 N1 180.000 0.000 0
MAO CONST_8 C5 C6 N6 HN61 179.994 0.000 0
MAO CONST_9 C5 C6 N1 C2 0.000 0.000 0
MAO CONST_10 C6 N1 C2 N3 0.000 0.000 0
MAO CONST_11 N1 C2 N3 C4 0.000 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
MAO chir_01 ND CG CE "C5'" positiv
MAO chir_02 "C4'" "C5'" "O4'" "C3'" negativ
MAO chir_03 "C1'" "O4'" N9 "C2'" negativ
MAO chir_04 "C2'" "C1'" "O2'" "C3'" positiv
MAO chir_05 "C3'" "C4'" "C2'" "O3'" 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
MAO plan-1 N 0.020
MAO plan-1 OA 0.020
MAO plan-1 HN1 0.020
MAO plan-1 HN2 0.020
MAO plan-2 N9 0.020
MAO plan-2 "C1'" 0.020
MAO plan-2 C4 0.020
MAO plan-2 C8 0.020
MAO plan-2 N7 0.020
MAO plan-2 N3 0.020
MAO plan-2 C5 0.020
MAO plan-2 C2 0.020
MAO plan-2 N1 0.020
MAO plan-2 C6 0.020
MAO plan-2 H2 0.020
MAO plan-2 N6 0.020
MAO plan-2 H8 0.020
MAO plan-2 HN62 0.020
MAO plan-2 HN61 0.020
MAO plan-3 N6 0.020
MAO plan-3 C6 0.020
MAO plan-3 HN61 0.020
MAO plan-3 HN62 0.020
# ------------------------------------------------------
|
