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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
MAW MAW '4-deoxy-alpha-L-erythro-hex-4-enopyr' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MAW
#
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
MAW O6B O OC -0.500 0.000 0.000 0.000
MAW C6 C C 0.000 -0.902 0.865 -0.057
MAW O6A O OC -0.500 -0.608 2.060 -0.282
MAW C5 C C 0.000 -2.309 0.477 0.141
MAW O5 O O2 0.000 -3.261 1.439 0.072
MAW C1 C CH1 0.000 -4.548 1.135 0.616
MAW H1 H H 0.000 -4.491 1.110 1.713
MAW O1 O OH1 0.000 -5.491 2.129 0.205
MAW H9 H H 0.000 -5.214 2.993 0.539
MAW C4 C C1 0.000 -2.585 -0.797 0.379
MAW H4 H H 0.000 -1.775 -1.507 0.414
MAW C3 C CH1 0.000 -3.990 -1.286 0.602
MAW H3 H H 0.000 -4.155 -1.451 1.676
MAW O3 O OH1 0.000 -4.186 -2.514 -0.102
MAW HO3 H H 0.000 -3.559 -3.174 0.222
MAW C2 C CH1 0.000 -4.984 -0.239 0.088
MAW H2 H H 0.000 -5.993 -0.474 0.454
MAW O2 O OH1 0.000 -4.978 -0.230 -1.341
MAW HO2 H H 0.000 -5.592 0.445 -1.661
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
MAW O6B n/a C6 START
MAW C6 O6B C5 .
MAW O6A C6 . .
MAW C5 C6 C4 .
MAW O5 C5 C1 .
MAW C1 O5 O1 .
MAW H1 C1 . .
MAW O1 C1 H9 .
MAW H9 O1 . .
MAW C4 C5 C3 .
MAW H4 C4 . .
MAW C3 C4 C2 .
MAW H3 C3 . .
MAW O3 C3 HO3 .
MAW HO3 O3 . .
MAW C2 C3 O2 .
MAW H2 C2 . .
MAW O2 C2 HO2 .
MAW HO2 O2 . END
MAW 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
MAW O1 C1 single 1.432 0.020
MAW C1 C2 single 1.524 0.020
MAW C1 O5 single 1.426 0.020
MAW H1 C1 single 1.099 0.020
MAW O2 C2 single 1.432 0.020
MAW C2 C3 single 1.524 0.020
MAW H2 C2 single 1.099 0.020
MAW HO2 O2 single 0.967 0.020
MAW O3 C3 single 1.432 0.020
MAW C3 C4 single 1.510 0.020
MAW H3 C3 single 1.099 0.020
MAW HO3 O3 single 0.967 0.020
MAW C4 C5 double 1.340 0.020
MAW H4 C4 single 1.077 0.020
MAW O5 C5 single 1.454 0.020
MAW C5 C6 single 1.460 0.020
MAW O6A C6 deloc 1.250 0.020
MAW C6 O6B deloc 1.250 0.020
MAW H9 O1 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
MAW O6B C6 O6A 123.000 3.000
MAW O6B C6 C5 120.000 3.000
MAW O6A C6 C5 120.000 3.000
MAW C6 C5 O5 120.000 3.000
MAW C6 C5 C4 120.000 3.000
MAW O5 C5 C4 120.000 3.000
MAW C5 O5 C1 111.800 3.000
MAW O5 C1 H1 109.470 3.000
MAW O5 C1 O1 109.470 3.000
MAW O5 C1 C2 109.470 3.000
MAW H1 C1 O1 109.470 3.000
MAW H1 C1 C2 108.340 3.000
MAW O1 C1 C2 109.470 3.000
MAW C1 O1 H9 109.470 3.000
MAW C5 C4 H4 120.000 3.000
MAW C5 C4 C3 120.500 3.000
MAW H4 C4 C3 120.000 3.000
MAW C4 C3 H3 108.810 3.000
MAW C4 C3 O3 109.470 3.000
MAW C4 C3 C2 109.470 3.000
MAW H3 C3 O3 109.470 3.000
MAW H3 C3 C2 108.340 3.000
MAW O3 C3 C2 109.470 3.000
MAW C3 O3 HO3 109.470 3.000
MAW C3 C2 H2 108.340 3.000
MAW C3 C2 O2 109.470 3.000
MAW C3 C2 C1 111.000 3.000
MAW H2 C2 O2 109.470 3.000
MAW H2 C2 C1 108.340 3.000
MAW O2 C2 C1 109.470 3.000
MAW C2 O2 HO2 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
MAW var_1 O6B C6 C5 C4 0.122 20.000 1
MAW var_2 C6 C5 O5 C1 -150.000 20.000 1
MAW var_3 C5 O5 C1 O1 180.000 20.000 1
MAW var_4 O5 C1 C2 C3 60.000 20.000 3
MAW var_5 O5 C1 O1 H9 -61.136 20.000 1
MAW var_6 C6 C5 C4 C3 180.000 20.000 1
MAW var_7 C5 C4 C3 C2 30.000 20.000 1
MAW var_8 C4 C3 O3 HO3 59.949 20.000 1
MAW var_9 C4 C3 C2 O2 60.000 20.000 3
MAW var_10 C3 C2 O2 HO2 -178.825 20.000 1
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
MAW chir_01 C1 O1 C2 O5 negativ
MAW chir_02 C2 C1 O2 C3 negativ
MAW chir_03 C3 C2 O3 C4 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
MAW plan-1 C4 0.020
MAW plan-1 C3 0.020
MAW plan-1 C5 0.020
MAW plan-1 H4 0.020
MAW plan-2 C5 0.020
MAW plan-2 C4 0.020
MAW plan-2 O5 0.020
MAW plan-2 C6 0.020
MAW plan-2 H4 0.020
MAW plan-3 C6 0.020
MAW plan-3 C5 0.020
MAW plan-3 O6A 0.020
MAW plan-3 O6B 0.020
# ------------------------------------------------------
|
