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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
CMQ CMQ 'N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S' non-polymer 63 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMQ
#
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
CMQ O3 O O 0.000 0.000 0.000 0.000
CMQ C10 C C 0.000 -1.068 0.556 -0.148
CMQ N2 N NH1 0.000 -1.586 0.705 -1.383
CMQ HN2 H H 0.000 -2.482 1.155 -1.505
CMQ C15 C CH1 0.000 -0.848 0.213 -2.551
CMQ H15 H H 0.000 -0.312 -0.708 -2.284
CMQ C17 C CH2 0.000 -1.829 -0.078 -3.688
CMQ H171 H H 0.000 -1.273 -0.358 -4.585
CMQ H172 H H 0.000 -2.423 0.815 -3.892
CMQ C18 C CR6 0.000 -2.741 -1.209 -3.288
CMQ C20 C CR16 0.000 -3.932 -0.938 -2.639
CMQ H20 H H 0.000 -4.208 0.086 -2.421
CMQ C22 C CR16 0.000 -4.770 -1.973 -2.270
CMQ H22 H H 0.000 -5.702 -1.761 -1.762
CMQ C23 C CR6 0.000 -4.415 -3.285 -2.552
CMQ O5 O OH1 0.000 -5.238 -4.305 -2.190
CMQ HO5 H H 0.000 -5.858 -4.489 -2.909
CMQ C21 C CR16 0.000 -3.220 -3.554 -3.203
CMQ H21 H H 0.000 -2.939 -4.577 -3.419
CMQ C19 C CR16 0.000 -2.388 -2.515 -3.574
CMQ H19 H H 0.000 -1.459 -2.723 -4.089
CMQ C16 C CH1 0.000 0.157 1.275 -3.003
CMQ H16 H H 0.000 0.710 0.906 -3.878
CMQ C24 C CH3 0.000 1.138 1.566 -1.865
CMQ H243 H H 0.000 1.834 2.301 -2.176
CMQ H242 H H 0.000 0.605 1.920 -1.020
CMQ H241 H H 0.000 1.655 0.678 -1.607
CMQ O4 O OH1 0.000 -0.540 2.473 -3.350
CMQ HO4 H H 0.000 -1.026 2.797 -2.579
CMQ C9 C CH1 0.000 -1.816 1.081 1.050
CMQ H9 H H 0.000 -2.888 0.867 0.935
CMQ C11 C CH2 0.000 -1.607 2.593 1.161
CMQ H111 H H 0.000 -0.537 2.811 1.175
CMQ H112 H H 0.000 -2.063 2.957 2.084
CMQ C12 C CH1 0.000 -2.255 3.286 -0.039
CMQ H12 H H 0.000 -1.867 2.847 -0.969
CMQ C14 C CH3 0.000 -1.925 4.780 -0.004
CMQ H143 H H 0.000 -0.875 4.912 -0.047
CMQ H142 H H 0.000 -2.375 5.261 -0.834
CMQ H141 H H 0.000 -2.297 5.204 0.892
CMQ C13 C CH3 0.000 -3.772 3.097 0.021
CMQ H133 H H 0.000 -4.007 2.072 -0.107
CMQ H132 H H 0.000 -4.134 3.427 0.960
CMQ H131 H H 0.000 -4.230 3.662 -0.750
CMQ N1 N NH1 0.000 -1.315 0.428 2.262
CMQ HN1 H H 0.000 -0.385 0.034 2.277
CMQ C1 C C 0.000 -2.096 0.354 3.359
CMQ O2 O O 0.000 -3.246 0.743 3.313
CMQ O1 O O2 0.000 -1.601 -0.152 4.504
CMQ C2 C CH2 0.000 -2.442 -0.233 5.685
CMQ H21A H H 0.000 -3.310 -0.861 5.471
CMQ H22A H H 0.000 -2.779 0.769 5.961
CMQ C3 C CR6 0.000 -1.655 -0.831 6.822
CMQ C8 C CR16 0.000 -1.655 -2.199 7.019
CMQ H8 H H 0.000 -2.224 -2.841 6.357
CMQ C7 C CR16 0.000 -0.930 -2.750 8.059
CMQ H7 H H 0.000 -0.926 -3.822 8.209
CMQ C6 C CR16 0.000 -0.212 -1.930 8.909
CMQ H6 H H 0.000 0.355 -2.361 9.726
CMQ C5 C CR16 0.000 -0.215 -0.561 8.717
CMQ H5 H H 0.000 0.348 0.081 9.383
CMQ C4 C CR16 0.000 -0.936 -0.012 7.673
CMQ H4 H H 0.000 -0.939 1.060 7.521
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
CMQ O3 n/a C10 START
CMQ C10 O3 C9 .
CMQ N2 C10 C15 .
CMQ HN2 N2 . .
CMQ C15 N2 C16 .
CMQ H15 C15 . .
CMQ C17 C15 C18 .
CMQ H171 C17 . .
CMQ H172 C17 . .
CMQ C18 C17 C20 .
CMQ C20 C18 C22 .
CMQ H20 C20 . .
CMQ C22 C20 C23 .
CMQ H22 C22 . .
CMQ C23 C22 C21 .
CMQ O5 C23 HO5 .
CMQ HO5 O5 . .
CMQ C21 C23 C19 .
CMQ H21 C21 . .
CMQ C19 C21 H19 .
CMQ H19 C19 . .
CMQ C16 C15 O4 .
CMQ H16 C16 . .
CMQ C24 C16 H241 .
CMQ H243 C24 . .
CMQ H242 C24 . .
CMQ H241 C24 . .
CMQ O4 C16 HO4 .
CMQ HO4 O4 . .
CMQ C9 C10 N1 .
CMQ H9 C9 . .
CMQ C11 C9 C12 .
CMQ H111 C11 . .
CMQ H112 C11 . .
CMQ C12 C11 C13 .
CMQ H12 C12 . .
CMQ C14 C12 H141 .
CMQ H143 C14 . .
CMQ H142 C14 . .
CMQ H141 C14 . .
CMQ C13 C12 H131 .
CMQ H133 C13 . .
CMQ H132 C13 . .
CMQ H131 C13 . .
CMQ N1 C9 C1 .
CMQ HN1 N1 . .
CMQ C1 N1 O1 .
CMQ O2 C1 . .
CMQ O1 C1 C2 .
CMQ C2 O1 C3 .
CMQ H21A C2 . .
CMQ H22A C2 . .
CMQ C3 C2 C8 .
CMQ C8 C3 C7 .
CMQ H8 C8 . .
CMQ C7 C8 C6 .
CMQ H7 C7 . .
CMQ C6 C7 C5 .
CMQ H6 C6 . .
CMQ C5 C6 C4 .
CMQ H5 C5 . .
CMQ C4 C5 H4 .
CMQ H4 C4 . END
CMQ C3 C4 . ADD
CMQ C18 C19 . 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
CMQ O2 C1 double 1.220 0.020
CMQ O1 C1 single 1.454 0.020
CMQ C1 N1 single 1.330 0.020
CMQ C2 O1 single 1.426 0.020
CMQ C3 C2 single 1.511 0.020
CMQ H21A C2 single 1.092 0.020
CMQ H22A C2 single 1.092 0.020
CMQ C3 C4 double 1.390 0.020
CMQ C8 C3 single 1.390 0.020
CMQ C4 C5 single 1.390 0.020
CMQ H4 C4 single 1.083 0.020
CMQ C5 C6 double 1.390 0.020
CMQ H5 C5 single 1.083 0.020
CMQ C6 C7 single 1.390 0.020
CMQ H6 C6 single 1.083 0.020
CMQ C7 C8 double 1.390 0.020
CMQ H7 C7 single 1.083 0.020
CMQ H8 C8 single 1.083 0.020
CMQ N1 C9 single 1.450 0.020
CMQ HN1 N1 single 1.010 0.020
CMQ C11 C9 single 1.524 0.020
CMQ C9 C10 single 1.500 0.020
CMQ H9 C9 single 1.099 0.020
CMQ C12 C11 single 1.524 0.020
CMQ H111 C11 single 1.092 0.020
CMQ H112 C11 single 1.092 0.020
CMQ C13 C12 single 1.524 0.020
CMQ C14 C12 single 1.524 0.020
CMQ H12 C12 single 1.099 0.020
CMQ H131 C13 single 1.059 0.020
CMQ H132 C13 single 1.059 0.020
CMQ H133 C13 single 1.059 0.020
CMQ H141 C14 single 1.059 0.020
CMQ H142 C14 single 1.059 0.020
CMQ H143 C14 single 1.059 0.020
CMQ C10 O3 double 1.220 0.020
CMQ N2 C10 single 1.330 0.020
CMQ C15 N2 single 1.450 0.020
CMQ HN2 N2 single 1.010 0.020
CMQ C16 C15 single 1.524 0.020
CMQ C17 C15 single 1.524 0.020
CMQ H15 C15 single 1.099 0.020
CMQ O4 C16 single 1.432 0.020
CMQ C24 C16 single 1.524 0.020
CMQ H16 C16 single 1.099 0.020
CMQ HO4 O4 single 0.967 0.020
CMQ H241 C24 single 1.059 0.020
CMQ H242 C24 single 1.059 0.020
CMQ H243 C24 single 1.059 0.020
CMQ C18 C17 single 1.511 0.020
CMQ H171 C17 single 1.092 0.020
CMQ H172 C17 single 1.092 0.020
CMQ C18 C19 single 1.390 0.020
CMQ C20 C18 double 1.390 0.020
CMQ C19 C21 double 1.390 0.020
CMQ H19 C19 single 1.083 0.020
CMQ C21 C23 single 1.390 0.020
CMQ H21 C21 single 1.083 0.020
CMQ O5 C23 single 1.362 0.020
CMQ C23 C22 double 1.390 0.020
CMQ HO5 O5 single 0.967 0.020
CMQ C22 C20 single 1.390 0.020
CMQ H22 C22 single 1.083 0.020
CMQ H20 C20 single 1.083 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
CMQ O3 C10 N2 123.000 3.000
CMQ O3 C10 C9 120.500 3.000
CMQ N2 C10 C9 116.500 3.000
CMQ C10 N2 HN2 120.000 3.000
CMQ C10 N2 C15 121.500 3.000
CMQ HN2 N2 C15 118.500 3.000
CMQ N2 C15 H15 108.550 3.000
CMQ N2 C15 C17 110.000 3.000
CMQ N2 C15 C16 110.000 3.000
CMQ H15 C15 C17 108.340 3.000
CMQ H15 C15 C16 108.340 3.000
CMQ C17 C15 C16 111.000 3.000
CMQ C15 C17 H171 109.470 3.000
CMQ C15 C17 H172 109.470 3.000
CMQ C15 C17 C18 109.470 3.000
CMQ H171 C17 H172 107.900 3.000
CMQ H171 C17 C18 109.470 3.000
CMQ H172 C17 C18 109.470 3.000
CMQ C17 C18 C20 120.000 3.000
CMQ C17 C18 C19 120.000 3.000
CMQ C20 C18 C19 120.000 3.000
CMQ C18 C20 H20 120.000 3.000
CMQ C18 C20 C22 120.000 3.000
CMQ H20 C20 C22 120.000 3.000
CMQ C20 C22 H22 120.000 3.000
CMQ C20 C22 C23 120.000 3.000
CMQ H22 C22 C23 120.000 3.000
CMQ C22 C23 O5 120.000 3.000
CMQ C22 C23 C21 120.000 3.000
CMQ O5 C23 C21 120.000 3.000
CMQ C23 O5 HO5 109.470 3.000
CMQ C23 C21 H21 120.000 3.000
CMQ C23 C21 C19 120.000 3.000
CMQ H21 C21 C19 120.000 3.000
CMQ C21 C19 H19 120.000 3.000
CMQ C21 C19 C18 120.000 3.000
CMQ H19 C19 C18 120.000 3.000
CMQ C15 C16 H16 108.340 3.000
CMQ C15 C16 C24 111.000 3.000
CMQ C15 C16 O4 109.470 3.000
CMQ H16 C16 C24 108.340 3.000
CMQ H16 C16 O4 109.470 3.000
CMQ C24 C16 O4 109.470 3.000
CMQ C16 C24 H243 109.470 3.000
CMQ C16 C24 H242 109.470 3.000
CMQ C16 C24 H241 109.470 3.000
CMQ H243 C24 H242 109.470 3.000
CMQ H243 C24 H241 109.470 3.000
CMQ H242 C24 H241 109.470 3.000
CMQ C16 O4 HO4 109.470 3.000
CMQ C10 C9 H9 108.810 3.000
CMQ C10 C9 C11 109.470 3.000
CMQ C10 C9 N1 111.600 3.000
CMQ H9 C9 C11 108.340 3.000
CMQ H9 C9 N1 108.550 3.000
CMQ C11 C9 N1 110.000 3.000
CMQ C9 C11 H111 109.470 3.000
CMQ C9 C11 H112 109.470 3.000
CMQ C9 C11 C12 111.000 3.000
CMQ H111 C11 H112 107.900 3.000
CMQ H111 C11 C12 109.470 3.000
CMQ H112 C11 C12 109.470 3.000
CMQ C11 C12 H12 108.340 3.000
CMQ C11 C12 C14 111.000 3.000
CMQ C11 C12 C13 111.000 3.000
CMQ H12 C12 C14 108.340 3.000
CMQ H12 C12 C13 108.340 3.000
CMQ C14 C12 C13 111.000 3.000
CMQ C12 C14 H143 109.470 3.000
CMQ C12 C14 H142 109.470 3.000
CMQ C12 C14 H141 109.470 3.000
CMQ H143 C14 H142 109.470 3.000
CMQ H143 C14 H141 109.470 3.000
CMQ H142 C14 H141 109.470 3.000
CMQ C12 C13 H133 109.470 3.000
CMQ C12 C13 H132 109.470 3.000
CMQ C12 C13 H131 109.470 3.000
CMQ H133 C13 H132 109.470 3.000
CMQ H133 C13 H131 109.470 3.000
CMQ H132 C13 H131 109.470 3.000
CMQ C9 N1 HN1 118.500 3.000
CMQ C9 N1 C1 121.500 3.000
CMQ HN1 N1 C1 120.000 3.000
CMQ N1 C1 O2 123.000 3.000
CMQ N1 C1 O1 118.000 3.000
CMQ O2 C1 O1 119.000 3.000
CMQ C1 O1 C2 120.000 3.000
CMQ O1 C2 H21A 109.470 3.000
CMQ O1 C2 H22A 109.470 3.000
CMQ O1 C2 C3 109.470 3.000
CMQ H21A C2 H22A 107.900 3.000
CMQ H21A C2 C3 109.470 3.000
CMQ H22A C2 C3 109.470 3.000
CMQ C2 C3 C8 120.000 3.000
CMQ C2 C3 C4 120.000 3.000
CMQ C8 C3 C4 120.000 3.000
CMQ C3 C8 H8 120.000 3.000
CMQ C3 C8 C7 120.000 3.000
CMQ H8 C8 C7 120.000 3.000
CMQ C8 C7 H7 120.000 3.000
CMQ C8 C7 C6 120.000 3.000
CMQ H7 C7 C6 120.000 3.000
CMQ C7 C6 H6 120.000 3.000
CMQ C7 C6 C5 120.000 3.000
CMQ H6 C6 C5 120.000 3.000
CMQ C6 C5 H5 120.000 3.000
CMQ C6 C5 C4 120.000 3.000
CMQ H5 C5 C4 120.000 3.000
CMQ C5 C4 H4 120.000 3.000
CMQ C5 C4 C3 120.000 3.000
CMQ H4 C4 C3 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
CMQ CONST_1 O3 C10 N2 C15 0.000 0.000 0
CMQ var_1 C10 N2 C15 C16 -84.984 20.000 3
CMQ var_2 N2 C15 C17 C18 -65.000 20.000 3
CMQ var_3 C15 C17 C18 C20 90.011 20.000 2
CMQ CONST_2 C17 C18 C19 C21 180.000 0.000 0
CMQ CONST_3 C17 C18 C20 C22 180.000 0.000 0
CMQ CONST_4 C18 C20 C22 C23 0.000 0.000 0
CMQ CONST_5 C20 C22 C23 C21 0.000 0.000 0
CMQ var_4 C22 C23 O5 HO5 90.024 20.000 1
CMQ CONST_6 C22 C23 C21 C19 0.000 0.000 0
CMQ CONST_7 C23 C21 C19 C18 0.000 0.000 0
CMQ var_5 N2 C15 C16 O4 -59.981 20.000 3
CMQ var_6 C15 C16 C24 H241 60.039 20.000 3
CMQ var_7 C15 C16 O4 HO4 60.010 20.000 1
CMQ var_8 O3 C10 C9 N1 -18.886 20.000 3
CMQ var_9 C10 C9 C11 C12 65.666 20.000 3
CMQ var_10 C9 C11 C12 C13 65.662 20.000 3
CMQ var_11 C11 C12 C14 H141 -59.952 20.000 3
CMQ var_12 C11 C12 C13 H131 174.066 20.000 3
CMQ var_13 C10 C9 N1 C1 -156.462 20.000 3
CMQ CONST_8 C9 N1 C1 O1 180.000 0.000 0
CMQ var_14 N1 C1 O1 C2 -179.948 20.000 1
CMQ var_15 C1 O1 C2 C3 -179.975 20.000 1
CMQ var_16 O1 C2 C3 C8 -90.289 20.000 2
CMQ CONST_9 C2 C3 C4 C5 180.000 0.000 0
CMQ CONST_10 C2 C3 C8 C7 180.000 0.000 0
CMQ CONST_11 C3 C8 C7 C6 0.000 0.000 0
CMQ CONST_12 C8 C7 C6 C5 0.000 0.000 0
CMQ CONST_13 C7 C6 C5 C4 0.000 0.000 0
CMQ CONST_14 C6 C5 C4 C3 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
CMQ chir_01 C9 N1 C11 C10 negativ
CMQ chir_02 C12 C11 C13 C14 negativ
CMQ chir_03 C15 N2 C16 C17 positiv
CMQ chir_04 C16 C15 O4 C24 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
CMQ plan-1 C1 0.020
CMQ plan-1 O2 0.020
CMQ plan-1 O1 0.020
CMQ plan-1 N1 0.020
CMQ plan-1 HN1 0.020
CMQ plan-2 C3 0.020
CMQ plan-2 C2 0.020
CMQ plan-2 C4 0.020
CMQ plan-2 C8 0.020
CMQ plan-2 C5 0.020
CMQ plan-2 C6 0.020
CMQ plan-2 C7 0.020
CMQ plan-2 H4 0.020
CMQ plan-2 H5 0.020
CMQ plan-2 H6 0.020
CMQ plan-2 H7 0.020
CMQ plan-2 H8 0.020
CMQ plan-3 N1 0.020
CMQ plan-3 C1 0.020
CMQ plan-3 C9 0.020
CMQ plan-3 HN1 0.020
CMQ plan-4 C10 0.020
CMQ plan-4 C9 0.020
CMQ plan-4 O3 0.020
CMQ plan-4 N2 0.020
CMQ plan-4 HN2 0.020
CMQ plan-5 N2 0.020
CMQ plan-5 C10 0.020
CMQ plan-5 C15 0.020
CMQ plan-5 HN2 0.020
CMQ plan-6 C18 0.020
CMQ plan-6 C17 0.020
CMQ plan-6 C19 0.020
CMQ plan-6 C20 0.020
CMQ plan-6 C21 0.020
CMQ plan-6 C23 0.020
CMQ plan-6 C22 0.020
CMQ plan-6 H19 0.020
CMQ plan-6 H21 0.020
CMQ plan-6 O5 0.020
CMQ plan-6 H22 0.020
CMQ plan-6 H20 0.020
# ------------------------------------------------------
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