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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
M07 M07 '(5R,7R,8S,9S,10R)-7-(HYDROXYMETHYL)-' non-polymer 42 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M07
#
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
M07 O2 O OH1 0.000 0.000 0.000 0.000
M07 HO2 H H 0.000 0.865 0.292 -0.318
M07 C2 C CH1 0.000 -1.027 0.653 -0.749
M07 H2 H H 0.000 -0.924 0.398 -1.813
M07 C3 C CH1 0.000 -0.904 2.170 -0.571
M07 H3 H H 0.000 -0.934 2.419 0.499
M07 O3 O OH1 0.000 0.331 2.620 -1.132
M07 HO3 H H 0.000 0.403 3.578 -1.026
M07 C4 C CH1 0.000 -2.071 2.853 -1.291
M07 H4 H H 0.000 -2.016 2.636 -2.367
M07 O4 O OH1 0.000 -2.002 4.264 -1.084
M07 HO4 H H 0.000 -2.741 4.692 -1.538
M07 C5 C CH1 0.000 -3.392 2.319 -0.729
M07 H5 H H 0.000 -3.461 2.564 0.341
M07 C6 C CH2 0.000 -4.562 2.962 -1.476
M07 H61 H H 0.000 -4.543 2.647 -2.521
M07 H62 H H 0.000 -4.474 4.049 -1.422
M07 O6 O OH1 0.000 -5.793 2.552 -0.876
M07 HO6 H H 0.000 -6.532 2.958 -1.349
M07 O5 O O2 0.000 -3.441 0.899 -0.898
M07 C1 C CT 0.000 -2.391 0.198 -0.246
M07 C7 C CH2 0.000 -2.554 -1.322 -0.437
M07 H72 H H 0.000 -1.906 -1.722 -1.220
M07 H71 H H 0.000 -3.587 -1.616 -0.636
M07 O7 O O2 0.000 -2.482 0.343 1.180
M07 N1 N N 0.000 -2.102 -0.893 1.757
M07 C8 C C 0.000 -2.120 -1.870 0.911
M07 C9 C CR6 0.000 -1.783 -3.274 1.205
M07 C10 C CR16 0.000 -1.395 -3.646 2.496
M07 H10 H H 0.000 -1.342 -2.903 3.281
M07 C11 C CR16 0.000 -1.080 -4.960 2.767
M07 H11 H H 0.000 -0.779 -5.249 3.766
M07 C14 C CR16 0.000 -1.853 -4.238 0.197
M07 H14 H H 0.000 -2.159 -3.956 -0.802
M07 C13 C CR16 0.000 -1.533 -5.550 0.476
M07 H13 H H 0.000 -1.580 -6.296 -0.308
M07 C12 C CR6 0.000 -1.149 -5.915 1.760
M07 O8 O O2 0.000 -0.833 -7.207 2.029
M07 C15 C CH3 0.000 -0.446 -7.514 3.370
M07 H153 H H 0.000 -0.227 -8.547 3.448
M07 H152 H H 0.000 0.414 -6.951 3.628
M07 H151 H H 0.000 -1.237 -7.271 4.031
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
M07 O2 n/a C2 START
M07 HO2 O2 . .
M07 C2 O2 C1 .
M07 H2 C2 . .
M07 C3 C2 C4 .
M07 H3 C3 . .
M07 O3 C3 HO3 .
M07 HO3 O3 . .
M07 C4 C3 C5 .
M07 H4 C4 . .
M07 O4 C4 HO4 .
M07 HO4 O4 . .
M07 C5 C4 O5 .
M07 H5 C5 . .
M07 C6 C5 O6 .
M07 H61 C6 . .
M07 H62 C6 . .
M07 O6 C6 HO6 .
M07 HO6 O6 . .
M07 O5 C5 . .
M07 C1 C2 O7 .
M07 C7 C1 H71 .
M07 H72 C7 . .
M07 H71 C7 . .
M07 O7 C1 N1 .
M07 N1 O7 C8 .
M07 C8 N1 C9 .
M07 C9 C8 C14 .
M07 C10 C9 C11 .
M07 H10 C10 . .
M07 C11 C10 H11 .
M07 H11 C11 . .
M07 C14 C9 C13 .
M07 H14 C14 . .
M07 C13 C14 C12 .
M07 H13 C13 . .
M07 C12 C13 O8 .
M07 O8 C12 C15 .
M07 C15 O8 H151 .
M07 H153 C15 . .
M07 H152 C15 . .
M07 H151 C15 . END
M07 C12 C11 . ADD
M07 C8 C7 . ADD
M07 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
M07 O3 C3 single 1.432 0.020
M07 O4 C4 single 1.432 0.020
M07 C4 C3 single 1.524 0.020
M07 C3 C2 single 1.524 0.020
M07 C5 C4 single 1.524 0.020
M07 C2 O2 single 1.432 0.020
M07 C1 C2 single 1.524 0.020
M07 O6 C6 single 1.432 0.020
M07 C6 C5 single 1.524 0.020
M07 O5 C5 single 1.426 0.020
M07 C1 O5 single 1.426 0.020
M07 O7 C1 single 1.426 0.020
M07 C7 C1 single 1.524 0.020
M07 N1 O7 single 1.255 0.020
M07 C8 C7 single 1.510 0.020
M07 C8 N1 double 1.260 0.020
M07 C9 C8 single 1.500 0.020
M07 C10 C9 double 1.390 0.020
M07 C11 C10 single 1.390 0.020
M07 C14 C9 single 1.390 0.020
M07 C12 C11 double 1.390 0.020
M07 C13 C14 double 1.390 0.020
M07 C12 C13 single 1.390 0.020
M07 O8 C12 single 1.370 0.020
M07 C15 O8 single 1.426 0.020
M07 H151 C15 single 1.059 0.020
M07 H152 C15 single 1.059 0.020
M07 H153 C15 single 1.059 0.020
M07 H11 C11 single 1.083 0.020
M07 H10 C10 single 1.083 0.020
M07 H13 C13 single 1.083 0.020
M07 H14 C14 single 1.083 0.020
M07 H71 C7 single 1.092 0.020
M07 H72 C7 single 1.092 0.020
M07 H5 C5 single 1.099 0.020
M07 H61 C6 single 1.092 0.020
M07 H62 C6 single 1.092 0.020
M07 HO6 O6 single 0.967 0.020
M07 H4 C4 single 1.099 0.020
M07 HO4 O4 single 0.967 0.020
M07 H3 C3 single 1.099 0.020
M07 HO3 O3 single 0.967 0.020
M07 H2 C2 single 1.099 0.020
M07 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
M07 HO2 O2 C2 109.470 3.000
M07 O2 C2 H2 109.470 3.000
M07 O2 C2 C3 109.470 3.000
M07 O2 C2 C1 109.470 3.000
M07 H2 C2 C3 108.340 3.000
M07 H2 C2 C1 108.340 3.000
M07 C3 C2 C1 111.000 3.000
M07 C2 C3 H3 108.340 3.000
M07 C2 C3 O3 109.470 3.000
M07 C2 C3 C4 111.000 3.000
M07 H3 C3 O3 109.470 3.000
M07 H3 C3 C4 108.340 3.000
M07 O3 C3 C4 109.470 3.000
M07 C3 O3 HO3 109.470 3.000
M07 C3 C4 H4 108.340 3.000
M07 C3 C4 O4 109.470 3.000
M07 C3 C4 C5 111.000 3.000
M07 H4 C4 O4 109.470 3.000
M07 H4 C4 C5 108.340 3.000
M07 O4 C4 C5 109.470 3.000
M07 C4 O4 HO4 109.470 3.000
M07 C4 C5 H5 108.340 3.000
M07 C4 C5 C6 111.000 3.000
M07 C4 C5 O5 109.470 3.000
M07 H5 C5 C6 108.340 3.000
M07 H5 C5 O5 109.470 3.000
M07 C6 C5 O5 109.470 3.000
M07 C5 C6 H61 109.470 3.000
M07 C5 C6 H62 109.470 3.000
M07 C5 C6 O6 109.470 3.000
M07 H61 C6 H62 107.900 3.000
M07 H61 C6 O6 109.470 3.000
M07 H62 C6 O6 109.470 3.000
M07 C6 O6 HO6 109.470 3.000
M07 C5 O5 C1 111.800 3.000
M07 C2 C1 C7 111.000 3.000
M07 C2 C1 O7 109.470 3.000
M07 C2 C1 O5 109.470 3.000
M07 C7 C1 O7 109.470 3.000
M07 C7 C1 O5 109.470 3.000
M07 O7 C1 O5 109.500 3.000
M07 C1 C7 H72 109.470 3.000
M07 C1 C7 H71 109.470 3.000
M07 C1 C7 C8 109.470 3.000
M07 H72 C7 H71 107.900 3.000
M07 H72 C7 C8 109.470 3.000
M07 H71 C7 C8 109.470 3.000
M07 C1 O7 N1 120.000 3.000
M07 O7 N1 C8 120.000 3.000
M07 N1 C8 C9 120.000 3.000
M07 N1 C8 C7 116.500 3.000
M07 C9 C8 C7 120.000 3.000
M07 C8 C9 C10 120.000 3.000
M07 C8 C9 C14 120.000 3.000
M07 C10 C9 C14 120.000 3.000
M07 C9 C10 H10 120.000 3.000
M07 C9 C10 C11 120.000 3.000
M07 H10 C10 C11 120.000 3.000
M07 C10 C11 H11 120.000 3.000
M07 C10 C11 C12 120.000 3.000
M07 H11 C11 C12 120.000 3.000
M07 C9 C14 H14 120.000 3.000
M07 C9 C14 C13 120.000 3.000
M07 H14 C14 C13 120.000 3.000
M07 C14 C13 H13 120.000 3.000
M07 C14 C13 C12 120.000 3.000
M07 H13 C13 C12 120.000 3.000
M07 C13 C12 O8 120.000 3.000
M07 C13 C12 C11 120.000 3.000
M07 O8 C12 C11 120.000 3.000
M07 C12 O8 C15 120.000 3.000
M07 O8 C15 H153 109.470 3.000
M07 O8 C15 H152 109.470 3.000
M07 O8 C15 H151 109.470 3.000
M07 H153 C15 H152 109.470 3.000
M07 H153 C15 H151 109.470 3.000
M07 H152 C15 H151 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
M07 var_1 HO2 O2 C2 C1 -179.786 20.000 1
M07 var_2 O2 C2 C3 C4 180.000 20.000 3
M07 var_3 C2 C3 O3 HO3 179.484 20.000 1
M07 var_4 C2 C3 C4 C5 60.000 20.000 3
M07 var_5 C3 C4 O4 HO4 -179.870 20.000 1
M07 var_6 C3 C4 C5 O5 -60.000 20.000 3
M07 var_7 C4 C5 C6 O6 -175.079 20.000 3
M07 var_8 C5 C6 O6 HO6 179.987 20.000 1
M07 var_9 C4 C5 O5 C1 60.000 20.000 1
M07 var_10 O2 C2 C1 O7 60.000 20.000 1
M07 var_11 C2 C1 O5 C5 -60.000 20.000 1
M07 var_12 C2 C1 C7 C8 90.000 20.000 1
M07 var_13 C2 C1 O7 N1 -90.000 20.000 1
M07 var_14 C1 O7 N1 C8 -30.000 20.000 1
M07 CONST_1 O7 N1 C8 C9 180.000 0.000 0
M07 var_15 N1 C8 C7 C1 30.000 20.000 3
M07 var_16 N1 C8 C9 C14 179.498 20.000 1
M07 CONST_2 C8 C9 C10 C11 180.000 0.000 0
M07 CONST_3 C9 C10 C11 C12 0.000 0.000 0
M07 CONST_4 C8 C9 C14 C13 180.000 0.000 0
M07 CONST_5 C9 C14 C13 C12 0.000 0.000 0
M07 CONST_6 C14 C13 C12 O8 180.000 0.000 0
M07 CONST_7 C13 C12 C11 C10 0.000 0.000 0
M07 var_17 C13 C12 O8 C15 179.977 20.000 1
M07 var_18 C12 O8 C15 H151 60.012 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
M07 chir_01 C1 C7 O7 O5 positiv
M07 chir_02 C5 O5 C6 C4 positiv
M07 chir_03 C4 C5 O4 C3 negativ
M07 chir_04 C3 C4 O3 C2 positiv
M07 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
M07 plan-1 C12 0.020
M07 plan-1 O8 0.020
M07 plan-1 C11 0.020
M07 plan-1 C13 0.020
M07 plan-1 C10 0.020
M07 plan-1 C14 0.020
M07 plan-1 C9 0.020
M07 plan-1 H11 0.020
M07 plan-1 H10 0.020
M07 plan-1 H13 0.020
M07 plan-1 H14 0.020
M07 plan-1 C8 0.020
M07 plan-2 C8 0.020
M07 plan-2 C9 0.020
M07 plan-2 C7 0.020
M07 plan-2 N1 0.020
M07 plan-3 N1 0.020
M07 plan-3 C8 0.020
M07 plan-3 O7 0.020
# ------------------------------------------------------
|
