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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
M5P M5P '(S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTA' non-polymer 30 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M5P
#
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
M5P O1 O OC -0.500 0.000 0.000 0.000
M5P C12 C C 0.000 -1.144 -0.135 0.487
M5P O2 O OC -0.500 -1.717 0.841 1.021
M5P C10 C CH1 0.000 -1.834 -1.474 0.431
M5P H10 H H 0.000 -1.953 -1.780 -0.618
M5P C11 C CH2 0.000 -0.991 -2.513 1.173
M5P H111 H H 0.000 -0.956 -2.261 2.235
M5P H112 H H 0.000 0.023 -2.516 0.767
M5P S1 S SH1 0.000 -1.733 -4.155 0.963
M5P HS1 H H 0.000 -0.827 -4.811 1.682
M5P C9 C CH2 0.000 -3.210 -1.367 1.091
M5P H91 H H 0.000 -3.101 -0.952 2.095
M5P H92 H H 0.000 -3.661 -2.360 1.155
M5P C8 C CH2 0.000 -4.106 -0.452 0.254
M5P H81 H H 0.000 -4.140 -0.817 -0.774
M5P H82 H H 0.000 -3.702 0.562 0.266
M5P C7 C CH2 0.000 -5.520 -0.446 0.843
M5P H71 H H 0.000 -5.484 -0.082 1.871
M5P H72 H H 0.000 -5.922 -1.462 0.832
M5P C6 C CR6 0.000 -6.403 0.455 0.019
M5P C1 C CR16 0.000 -7.103 -0.057 -1.057
M5P H1 H H 0.000 -7.015 -1.107 -1.310
M5P C5 C CR16 0.000 -6.515 1.795 0.341
M5P H5 H H 0.000 -5.968 2.196 1.185
M5P C4 C CR16 0.000 -7.325 2.622 -0.415
M5P H4 H H 0.000 -7.411 3.672 -0.163
M5P C3 C CR16 0.000 -8.024 2.109 -1.491
M5P H3 H H 0.000 -8.659 2.757 -2.082
M5P C2 C CR16 0.000 -7.913 0.769 -1.812
M5P H2 H H 0.000 -8.462 0.367 -2.654
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
M5P O1 n/a C12 START
M5P C12 O1 C10 .
M5P O2 C12 . .
M5P C10 C12 C9 .
M5P H10 C10 . .
M5P C11 C10 S1 .
M5P H111 C11 . .
M5P H112 C11 . .
M5P S1 C11 HS1 .
M5P HS1 S1 . .
M5P C9 C10 C8 .
M5P H91 C9 . .
M5P H92 C9 . .
M5P C8 C9 C7 .
M5P H81 C8 . .
M5P H82 C8 . .
M5P C7 C8 C6 .
M5P H71 C7 . .
M5P H72 C7 . .
M5P C6 C7 C5 .
M5P C1 C6 H1 .
M5P H1 C1 . .
M5P C5 C6 C4 .
M5P H5 C5 . .
M5P C4 C5 C3 .
M5P H4 C4 . .
M5P C3 C4 C2 .
M5P H3 C3 . .
M5P C2 C3 H2 .
M5P H2 C2 . END
M5P 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
M5P C1 C2 single 1.390 0.020
M5P C1 C6 double 1.390 0.020
M5P H1 C1 single 1.083 0.020
M5P C2 C3 double 1.390 0.020
M5P H2 C2 single 1.083 0.020
M5P C3 C4 single 1.390 0.020
M5P H3 C3 single 1.083 0.020
M5P C4 C5 double 1.390 0.020
M5P H4 C4 single 1.083 0.020
M5P C5 C6 single 1.390 0.020
M5P H5 C5 single 1.083 0.020
M5P C6 C7 single 1.511 0.020
M5P C7 C8 single 1.524 0.020
M5P H71 C7 single 1.092 0.020
M5P H72 C7 single 1.092 0.020
M5P C8 C9 single 1.524 0.020
M5P H81 C8 single 1.092 0.020
M5P H82 C8 single 1.092 0.020
M5P C9 C10 single 1.524 0.020
M5P H91 C9 single 1.092 0.020
M5P H92 C9 single 1.092 0.020
M5P C10 C12 single 1.500 0.020
M5P C11 C10 single 1.524 0.020
M5P H10 C10 single 1.099 0.020
M5P O2 C12 deloc 1.250 0.020
M5P C12 O1 deloc 1.250 0.020
M5P S1 C11 single 1.810 0.020
M5P H111 C11 single 1.092 0.020
M5P H112 C11 single 1.092 0.020
M5P HS1 S1 single 1.330 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
M5P O1 C12 O2 123.000 3.000
M5P O1 C12 C10 118.500 3.000
M5P O2 C12 C10 118.500 3.000
M5P C12 C10 H10 108.810 3.000
M5P C12 C10 C11 109.470 3.000
M5P C12 C10 C9 109.470 3.000
M5P H10 C10 C11 108.340 3.000
M5P H10 C10 C9 108.340 3.000
M5P C11 C10 C9 109.470 3.000
M5P C10 C11 H111 109.470 3.000
M5P C10 C11 H112 109.470 3.000
M5P C10 C11 S1 112.500 3.000
M5P H111 C11 H112 107.900 3.000
M5P H111 C11 S1 109.470 3.000
M5P H112 C11 S1 109.470 3.000
M5P C11 S1 HS1 96.000 3.000
M5P C10 C9 H91 109.470 3.000
M5P C10 C9 H92 109.470 3.000
M5P C10 C9 C8 111.000 3.000
M5P H91 C9 H92 107.900 3.000
M5P H91 C9 C8 109.470 3.000
M5P H92 C9 C8 109.470 3.000
M5P C9 C8 H81 109.470 3.000
M5P C9 C8 H82 109.470 3.000
M5P C9 C8 C7 111.000 3.000
M5P H81 C8 H82 107.900 3.000
M5P H81 C8 C7 109.470 3.000
M5P H82 C8 C7 109.470 3.000
M5P C8 C7 H71 109.470 3.000
M5P C8 C7 H72 109.470 3.000
M5P C8 C7 C6 109.470 3.000
M5P H71 C7 H72 107.900 3.000
M5P H71 C7 C6 109.470 3.000
M5P H72 C7 C6 109.470 3.000
M5P C7 C6 C1 120.000 3.000
M5P C7 C6 C5 120.000 3.000
M5P C1 C6 C5 120.000 3.000
M5P C6 C1 H1 120.000 3.000
M5P C6 C1 C2 120.000 3.000
M5P H1 C1 C2 120.000 3.000
M5P C6 C5 H5 120.000 3.000
M5P C6 C5 C4 120.000 3.000
M5P H5 C5 C4 120.000 3.000
M5P C5 C4 H4 120.000 3.000
M5P C5 C4 C3 120.000 3.000
M5P H4 C4 C3 120.000 3.000
M5P C4 C3 H3 120.000 3.000
M5P C4 C3 C2 120.000 3.000
M5P H3 C3 C2 120.000 3.000
M5P C3 C2 H2 120.000 3.000
M5P C3 C2 C1 120.000 3.000
M5P H2 C2 C1 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
M5P var_1 O1 C12 C10 C9 -179.968 20.000 3
M5P var_2 C12 C10 C11 S1 -174.313 20.000 3
M5P var_3 C10 C11 S1 HS1 -179.966 20.000 1
M5P var_4 C12 C10 C9 C8 66.539 20.000 3
M5P var_5 C10 C9 C8 C7 174.864 20.000 3
M5P var_6 C9 C8 C7 C6 -179.994 20.000 3
M5P var_7 C8 C7 C6 C5 -90.090 20.000 2
M5P CONST_1 C7 C6 C1 C2 180.000 0.000 0
M5P CONST_2 C6 C1 C2 C3 0.000 0.000 0
M5P CONST_3 C7 C6 C5 C4 180.000 0.000 0
M5P CONST_4 C6 C5 C4 C3 0.000 0.000 0
M5P CONST_5 C5 C4 C3 C2 0.000 0.000 0
M5P CONST_6 C4 C3 C2 C1 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
M5P chir_01 C10 C9 C12 C11 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
M5P plan-1 C1 0.020
M5P plan-1 C2 0.020
M5P plan-1 C6 0.020
M5P plan-1 H1 0.020
M5P plan-1 C3 0.020
M5P plan-1 C4 0.020
M5P plan-1 C5 0.020
M5P plan-1 H2 0.020
M5P plan-1 H3 0.020
M5P plan-1 H4 0.020
M5P plan-1 H5 0.020
M5P plan-1 C7 0.020
M5P plan-2 C12 0.020
M5P plan-2 C10 0.020
M5P plan-2 O2 0.020
M5P plan-2 O1 0.020
# ------------------------------------------------------
|
