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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
M08 M08 '(5R,7R,8S,9S,10R)-7-(hydroxymethyl)-' non-polymer 38 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M08
#
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
M08 O2 O OH1 0.000 0.000 0.000 0.000
M08 HO2 H H 0.000 0.712 -0.593 0.275
M08 C2 C CH1 0.000 -1.239 -0.461 0.544
M08 H2 H H 0.000 -1.176 -0.473 1.641
M08 C3 C CH1 0.000 -1.527 -1.877 0.031
M08 H3 H H 0.000 -1.519 -1.879 -1.068
M08 O3 O OH1 0.000 -0.529 -2.775 0.520
M08 HO3 H H 0.000 -0.717 -3.668 0.203
M08 C4 C CH1 0.000 -2.905 -2.317 0.536
M08 H4 H H 0.000 -2.899 -2.352 1.634
M08 O4 O OH1 0.000 -3.212 -3.613 0.018
M08 HO4 H H 0.000 -4.083 -3.887 0.335
M08 C5 C CH1 0.000 -3.960 -1.314 0.062
M08 H5 H H 0.000 -3.987 -1.301 -1.036
M08 C6 C CH2 0.000 -5.332 -1.724 0.601
M08 H61 H H 0.000 -5.330 -1.653 1.691
M08 H62 H H 0.000 -5.546 -2.752 0.304
M08 O6 O OH1 0.000 -6.333 -0.854 0.067
M08 HO6 H H 0.000 -7.200 -1.114 0.408
M08 O5 O O2 0.000 -3.627 -0.010 0.547
M08 C1 C CT 0.000 -2.363 0.469 0.110
M08 C7 C CH2 0.000 -2.113 1.896 0.635
M08 H72 H H 0.000 -1.461 1.918 1.510
M08 H71 H H 0.000 -3.037 2.434 0.857
M08 O7 O O2 0.000 -2.348 0.656 -1.315
M08 N1 N N 0.000 -1.582 1.816 -1.582
M08 C8 C C 0.000 -1.411 2.557 -0.539
M08 C9 C CR6 0.000 -0.666 3.831 -0.494
M08 C10 C CR16 0.000 -0.063 4.331 -1.650
M08 H10 H H 0.000 -0.141 3.785 -2.582
M08 C14 C CR16 0.000 -0.560 4.541 0.702
M08 H14 H H 0.000 -1.025 4.159 1.603
M08 C13 C CR16 0.000 0.138 5.730 0.737
M08 H13 H H 0.000 0.221 6.282 1.665
M08 C12 C CR16 0.000 0.733 6.220 -0.413
M08 H12 H H 0.000 1.279 7.155 -0.381
M08 C11 C CR16 0.000 0.633 5.521 -1.603
M08 H11 H H 0.000 1.101 5.909 -2.499
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
M08 O2 n/a C2 START
M08 HO2 O2 . .
M08 C2 O2 C1 .
M08 H2 C2 . .
M08 C3 C2 C4 .
M08 H3 C3 . .
M08 O3 C3 HO3 .
M08 HO3 O3 . .
M08 C4 C3 C5 .
M08 H4 C4 . .
M08 O4 C4 HO4 .
M08 HO4 O4 . .
M08 C5 C4 O5 .
M08 H5 C5 . .
M08 C6 C5 O6 .
M08 H61 C6 . .
M08 H62 C6 . .
M08 O6 C6 HO6 .
M08 HO6 O6 . .
M08 O5 C5 . .
M08 C1 C2 O7 .
M08 C7 C1 H71 .
M08 H72 C7 . .
M08 H71 C7 . .
M08 O7 C1 N1 .
M08 N1 O7 C8 .
M08 C8 N1 C9 .
M08 C9 C8 C14 .
M08 C10 C9 H10 .
M08 H10 C10 . .
M08 C14 C9 C13 .
M08 H14 C14 . .
M08 C13 C14 C12 .
M08 H13 C13 . .
M08 C12 C13 C11 .
M08 H12 C12 . .
M08 C11 C12 H11 .
M08 H11 C11 . END
M08 C10 C11 . ADD
M08 C8 C7 . ADD
M08 C1 O5 . 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
M08 O3 C3 single 1.432 0.020
M08 O4 C4 single 1.432 0.020
M08 C4 C3 single 1.524 0.020
M08 C3 C2 single 1.524 0.020
M08 C5 C4 single 1.524 0.020
M08 C2 O2 single 1.432 0.020
M08 C1 C2 single 1.524 0.020
M08 O6 C6 single 1.432 0.020
M08 C6 C5 single 1.524 0.020
M08 O5 C5 single 1.426 0.020
M08 C1 O5 single 1.426 0.020
M08 O7 C1 single 1.426 0.020
M08 C7 C1 single 1.524 0.020
M08 N1 O7 single 1.255 0.020
M08 C8 C7 single 1.510 0.020
M08 C8 N1 double 1.260 0.020
M08 C9 C8 single 1.500 0.020
M08 C10 C9 double 1.390 0.020
M08 C10 C11 single 1.390 0.020
M08 C14 C9 single 1.390 0.020
M08 C11 C12 double 1.390 0.020
M08 C13 C14 double 1.390 0.020
M08 C12 C13 single 1.390 0.020
M08 H10 C10 single 1.083 0.020
M08 H11 C11 single 1.083 0.020
M08 H12 C12 single 1.083 0.020
M08 H13 C13 single 1.083 0.020
M08 H14 C14 single 1.083 0.020
M08 H71 C7 single 1.092 0.020
M08 H72 C7 single 1.092 0.020
M08 H5 C5 single 1.099 0.020
M08 H61 C6 single 1.092 0.020
M08 H62 C6 single 1.092 0.020
M08 HO6 O6 single 0.967 0.020
M08 H4 C4 single 1.099 0.020
M08 HO4 O4 single 0.967 0.020
M08 H3 C3 single 1.099 0.020
M08 HO3 O3 single 0.967 0.020
M08 H2 C2 single 1.099 0.020
M08 HO2 O2 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
M08 HO2 O2 C2 109.470 3.000
M08 O2 C2 H2 109.470 3.000
M08 O2 C2 C3 109.470 3.000
M08 O2 C2 C1 109.470 3.000
M08 H2 C2 C3 108.340 3.000
M08 H2 C2 C1 108.340 3.000
M08 C3 C2 C1 111.000 3.000
M08 C2 C3 H3 108.340 3.000
M08 C2 C3 O3 109.470 3.000
M08 C2 C3 C4 111.000 3.000
M08 H3 C3 O3 109.470 3.000
M08 H3 C3 C4 108.340 3.000
M08 O3 C3 C4 109.470 3.000
M08 C3 O3 HO3 109.470 3.000
M08 C3 C4 H4 108.340 3.000
M08 C3 C4 O4 109.470 3.000
M08 C3 C4 C5 111.000 3.000
M08 H4 C4 O4 109.470 3.000
M08 H4 C4 C5 108.340 3.000
M08 O4 C4 C5 109.470 3.000
M08 C4 O4 HO4 109.470 3.000
M08 C4 C5 H5 108.340 3.000
M08 C4 C5 C6 111.000 3.000
M08 C4 C5 O5 109.470 3.000
M08 H5 C5 C6 108.340 3.000
M08 H5 C5 O5 109.470 3.000
M08 C6 C5 O5 109.470 3.000
M08 C5 C6 H61 109.470 3.000
M08 C5 C6 H62 109.470 3.000
M08 C5 C6 O6 109.470 3.000
M08 H61 C6 H62 107.900 3.000
M08 H61 C6 O6 109.470 3.000
M08 H62 C6 O6 109.470 3.000
M08 C6 O6 HO6 109.470 3.000
M08 C5 O5 C1 111.800 3.000
M08 C2 C1 C7 111.000 3.000
M08 C2 C1 O7 109.470 3.000
M08 C2 C1 O5 109.470 3.000
M08 C7 C1 O7 109.470 3.000
M08 C7 C1 O5 109.470 3.000
M08 O7 C1 O5 109.500 3.000
M08 C1 C7 H72 109.470 3.000
M08 C1 C7 H71 109.470 3.000
M08 C1 C7 C8 109.470 3.000
M08 H72 C7 H71 107.900 3.000
M08 H72 C7 C8 109.470 3.000
M08 H71 C7 C8 109.470 3.000
M08 C1 O7 N1 120.000 3.000
M08 O7 N1 C8 120.000 3.000
M08 N1 C8 C9 120.000 3.000
M08 N1 C8 C7 116.500 3.000
M08 C9 C8 C7 120.000 3.000
M08 C8 C9 C10 120.000 3.000
M08 C8 C9 C14 120.000 3.000
M08 C10 C9 C14 120.000 3.000
M08 C9 C10 H10 120.000 3.000
M08 C9 C10 C11 120.000 3.000
M08 H10 C10 C11 120.000 3.000
M08 C9 C14 H14 120.000 3.000
M08 C9 C14 C13 120.000 3.000
M08 H14 C14 C13 120.000 3.000
M08 C14 C13 H13 120.000 3.000
M08 C14 C13 C12 120.000 3.000
M08 H13 C13 C12 120.000 3.000
M08 C13 C12 H12 120.000 3.000
M08 C13 C12 C11 120.000 3.000
M08 H12 C12 C11 120.000 3.000
M08 C12 C11 H11 120.000 3.000
M08 C12 C11 C10 120.000 3.000
M08 H11 C11 C10 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
M08 var_1 HO2 O2 C2 C1 -179.809 20.000 1
M08 var_2 O2 C2 C3 C4 180.000 20.000 3
M08 var_3 C2 C3 O3 HO3 179.424 20.000 1
M08 var_4 C2 C3 C4 C5 60.000 20.000 3
M08 var_5 C3 C4 O4 HO4 -179.807 20.000 1
M08 var_6 C3 C4 C5 O5 -60.000 20.000 3
M08 var_7 C4 C5 C6 O6 -175.142 20.000 3
M08 var_8 C5 C6 O6 HO6 179.990 20.000 1
M08 var_9 C4 C5 O5 C1 60.000 20.000 1
M08 var_10 O2 C2 C1 O7 60.000 20.000 1
M08 var_11 C2 C1 O5 C5 -60.000 20.000 1
M08 var_12 C2 C1 C7 C8 90.000 20.000 1
M08 var_13 C2 C1 O7 N1 -90.000 20.000 1
M08 var_14 C1 O7 N1 C8 -30.000 20.000 1
M08 CONST_1 O7 N1 C8 C9 180.000 0.000 0
M08 var_15 N1 C8 C7 C1 30.000 20.000 3
M08 var_16 N1 C8 C9 C14 179.694 20.000 1
M08 CONST_2 C8 C9 C10 C11 180.000 0.000 0
M08 CONST_3 C9 C10 C11 C12 0.000 0.000 0
M08 CONST_4 C8 C9 C14 C13 180.000 0.000 0
M08 CONST_5 C9 C14 C13 C12 0.000 0.000 0
M08 CONST_6 C14 C13 C12 C11 0.000 0.000 0
M08 CONST_7 C13 C12 C11 C10 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
M08 chir_01 C1 C7 O7 O5 positiv
M08 chir_02 C5 O5 C6 C4 positiv
M08 chir_03 C4 C5 O4 C3 negativ
M08 chir_04 C3 C4 O3 C2 positiv
M08 chir_05 C2 C1 C3 O2 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
M08 plan-1 C10 0.020
M08 plan-1 C11 0.020
M08 plan-1 C9 0.020
M08 plan-1 H10 0.020
M08 plan-1 C12 0.020
M08 plan-1 C13 0.020
M08 plan-1 C14 0.020
M08 plan-1 H11 0.020
M08 plan-1 H12 0.020
M08 plan-1 H13 0.020
M08 plan-1 H14 0.020
M08 plan-1 C8 0.020
M08 plan-2 C8 0.020
M08 plan-2 C9 0.020
M08 plan-2 C7 0.020
M08 plan-2 N1 0.020
M08 plan-3 N1 0.020
M08 plan-3 C8 0.020
M08 plan-3 O7 0.020
# ------------------------------------------------------
|
