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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
MSQ MSQ '4-[3-METHYLSULFANYLANILINO]-6,7-DIME' non-polymer 40 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MSQ
#
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
MSQ C32 C CH3 0.000 0.000 0.000 0.000
MSQ H321 H H 0.000 0.941 0.071 0.482
MSQ H322 H H 0.000 -0.573 0.864 0.218
MSQ H323 H H 0.000 -0.511 -0.859 0.350
MSQ O31 O O2 0.000 0.193 -0.101 -1.413
MSQ C9 C CR6 0.000 -1.042 -0.190 -1.973
MSQ C8 C CR6 0.000 -1.166 -0.291 -3.365
MSQ O26 O O2 0.000 -0.049 -0.304 -4.140
MSQ C27 C CH3 0.000 -0.488 -0.421 -5.495
MSQ H273 H H 0.000 -1.037 -1.319 -5.612
MSQ H272 H H 0.000 -1.105 0.404 -5.739
MSQ H271 H H 0.000 0.353 -0.435 -6.139
MSQ C7 C CR16 0.000 -2.405 -0.382 -3.956
MSQ H71 H H 0.000 -2.492 -0.463 -5.033
MSQ C4 C CR66 0.000 -3.554 -0.369 -3.156
MSQ N3 N NRD6 0.000 -4.786 -0.456 -3.682
MSQ C2 C CR16 0.000 -5.844 -0.441 -2.906
MSQ H21 H H 0.000 -6.823 -0.514 -3.364
MSQ C10 C CR16 0.000 -2.150 -0.170 -1.173
MSQ H101 H H 0.000 -2.044 -0.085 -0.099
MSQ C5 C CR66 0.000 -3.422 -0.260 -1.749
MSQ C6 C CR6 0.000 -4.601 -0.250 -0.967
MSQ N1 N NRD6 0.000 -5.768 -0.341 -1.590
MSQ N12 N NH1 0.000 -4.537 -0.147 0.408
MSQ H121 H H 0.000 -3.642 -0.162 0.875
MSQ C14 C CR6 0.000 -5.712 -0.022 1.155
MSQ C19 C CR16 0.000 -5.790 -0.574 2.428
MSQ H191 H H 0.000 -4.939 -1.101 2.842
MSQ C18 C CR16 0.000 -6.951 -0.450 3.167
MSQ H181 H H 0.000 -7.009 -0.881 4.159
MSQ C17 C CR16 0.000 -8.038 0.222 2.643
MSQ H171 H H 0.000 -8.946 0.317 3.225
MSQ C16 C CR6 0.000 -7.968 0.776 1.371
MSQ C15 C CR16 0.000 -6.800 0.658 0.628
MSQ H151 H H 0.000 -6.739 1.096 -0.361
MSQ S21 S S2 0.000 -9.354 1.633 0.704
MSQ C22 C CH3 0.000 -10.521 1.467 2.084
MSQ H223 H H 0.000 -10.707 0.440 2.281
MSQ H222 H H 0.000 -10.118 1.918 2.958
MSQ H221 H H 0.000 -11.439 1.943 1.843
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
MSQ C32 n/a O31 START
MSQ H321 C32 . .
MSQ H322 C32 . .
MSQ H323 C32 . .
MSQ O31 C32 C9 .
MSQ C9 O31 C10 .
MSQ C8 C9 C7 .
MSQ O26 C8 C27 .
MSQ C27 O26 H271 .
MSQ H273 C27 . .
MSQ H272 C27 . .
MSQ H271 C27 . .
MSQ C7 C8 C4 .
MSQ H71 C7 . .
MSQ C4 C7 N3 .
MSQ N3 C4 C2 .
MSQ C2 N3 H21 .
MSQ H21 C2 . .
MSQ C10 C9 C5 .
MSQ H101 C10 . .
MSQ C5 C10 C6 .
MSQ C6 C5 N12 .
MSQ N1 C6 . .
MSQ N12 C6 C14 .
MSQ H121 N12 . .
MSQ C14 N12 C19 .
MSQ C19 C14 C18 .
MSQ H191 C19 . .
MSQ C18 C19 C17 .
MSQ H181 C18 . .
MSQ C17 C18 C16 .
MSQ H171 C17 . .
MSQ C16 C17 S21 .
MSQ C15 C16 H151 .
MSQ H151 C15 . .
MSQ S21 C16 C22 .
MSQ C22 S21 H221 .
MSQ H223 C22 . .
MSQ H222 C22 . .
MSQ H221 C22 . END
MSQ N1 C2 . ADD
MSQ C4 C5 . ADD
MSQ C14 C15 . 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
MSQ N1 C2 double 1.337 0.020
MSQ N1 C6 single 1.350 0.020
MSQ C2 N3 single 1.337 0.020
MSQ H21 C2 single 1.083 0.020
MSQ N3 C4 double 1.350 0.020
MSQ C4 C5 single 1.490 0.020
MSQ C4 C7 single 1.390 0.020
MSQ C6 C5 double 1.490 0.020
MSQ C5 C10 single 1.390 0.020
MSQ N12 C6 single 1.350 0.020
MSQ C7 C8 double 1.390 0.020
MSQ H71 C7 single 1.083 0.020
MSQ C8 C9 single 1.487 0.020
MSQ O26 C8 single 1.370 0.020
MSQ C10 C9 double 1.390 0.020
MSQ C9 O31 single 1.370 0.020
MSQ H101 C10 single 1.083 0.020
MSQ C14 N12 single 1.350 0.020
MSQ H121 N12 single 1.010 0.020
MSQ C14 C15 double 1.390 0.020
MSQ C19 C14 single 1.390 0.020
MSQ C15 C16 single 1.390 0.020
MSQ H151 C15 single 1.083 0.020
MSQ C16 C17 double 1.390 0.020
MSQ S21 C16 single 1.695 0.020
MSQ C17 C18 single 1.390 0.020
MSQ H171 C17 single 1.083 0.020
MSQ C18 C19 double 1.390 0.020
MSQ H181 C18 single 1.083 0.020
MSQ H191 C19 single 1.083 0.020
MSQ C22 S21 single 1.762 0.020
MSQ H221 C22 single 1.059 0.020
MSQ H222 C22 single 1.059 0.020
MSQ H223 C22 single 1.059 0.020
MSQ C27 O26 single 1.426 0.020
MSQ H271 C27 single 1.059 0.020
MSQ H272 C27 single 1.059 0.020
MSQ H273 C27 single 1.059 0.020
MSQ O31 C32 single 1.426 0.020
MSQ H321 C32 single 1.059 0.020
MSQ H322 C32 single 1.059 0.020
MSQ H323 C32 single 1.059 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
MSQ H321 C32 H322 109.470 3.000
MSQ H321 C32 H323 109.470 3.000
MSQ H322 C32 H323 109.470 3.000
MSQ H321 C32 O31 109.470 3.000
MSQ H322 C32 O31 109.470 3.000
MSQ H323 C32 O31 109.470 3.000
MSQ C32 O31 C9 120.000 3.000
MSQ O31 C9 C8 120.000 3.000
MSQ O31 C9 C10 120.000 3.000
MSQ C8 C9 C10 120.000 3.000
MSQ C9 C8 O26 120.000 3.000
MSQ C9 C8 C7 120.000 3.000
MSQ O26 C8 C7 120.000 3.000
MSQ C8 O26 C27 120.000 3.000
MSQ O26 C27 H273 109.470 3.000
MSQ O26 C27 H272 109.470 3.000
MSQ O26 C27 H271 109.470 3.000
MSQ H273 C27 H272 109.470 3.000
MSQ H273 C27 H271 109.470 3.000
MSQ H272 C27 H271 109.470 3.000
MSQ C8 C7 H71 120.000 3.000
MSQ C8 C7 C4 120.000 3.000
MSQ H71 C7 C4 120.000 3.000
MSQ C7 C4 N3 120.000 3.000
MSQ C7 C4 C5 120.000 3.000
MSQ N3 C4 C5 120.000 3.000
MSQ C4 N3 C2 120.000 3.000
MSQ N3 C2 H21 120.000 3.000
MSQ N3 C2 N1 120.000 3.000
MSQ H21 C2 N1 120.000 3.000
MSQ C9 C10 H101 120.000 3.000
MSQ C9 C10 C5 120.000 3.000
MSQ H101 C10 C5 120.000 3.000
MSQ C10 C5 C6 120.000 3.000
MSQ C10 C5 C4 120.000 3.000
MSQ C6 C5 C4 120.000 3.000
MSQ C5 C6 N1 120.000 3.000
MSQ C5 C6 N12 120.000 3.000
MSQ N1 C6 N12 120.000 3.000
MSQ C6 N1 C2 120.000 3.000
MSQ C6 N12 H121 120.000 3.000
MSQ C6 N12 C14 120.000 3.000
MSQ H121 N12 C14 120.000 3.000
MSQ N12 C14 C19 120.000 3.000
MSQ N12 C14 C15 120.000 3.000
MSQ C19 C14 C15 120.000 3.000
MSQ C14 C19 H191 120.000 3.000
MSQ C14 C19 C18 120.000 3.000
MSQ H191 C19 C18 120.000 3.000
MSQ C19 C18 H181 120.000 3.000
MSQ C19 C18 C17 120.000 3.000
MSQ H181 C18 C17 120.000 3.000
MSQ C18 C17 H171 120.000 3.000
MSQ C18 C17 C16 120.000 3.000
MSQ H171 C17 C16 120.000 3.000
MSQ C17 C16 C15 120.000 3.000
MSQ C17 C16 S21 120.000 3.000
MSQ C15 C16 S21 120.000 3.000
MSQ C16 C15 H151 120.000 3.000
MSQ C16 C15 C14 120.000 3.000
MSQ H151 C15 C14 120.000 3.000
MSQ C16 S21 C22 100.005 3.000
MSQ S21 C22 H223 109.500 3.000
MSQ S21 C22 H222 109.500 3.000
MSQ S21 C22 H221 109.500 3.000
MSQ H223 C22 H222 109.470 3.000
MSQ H223 C22 H221 109.470 3.000
MSQ H222 C22 H221 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
MSQ var_1 H323 C32 O31 C9 59.951 20.000 1
MSQ var_2 C32 O31 C9 C10 -0.027 20.000 1
MSQ CONST_1 O31 C9 C8 C7 180.000 0.000 0
MSQ var_3 C9 C8 O26 C27 179.694 20.000 1
MSQ var_4 C8 O26 C27 H271 179.988 20.000 1
MSQ CONST_2 C9 C8 C7 C4 0.000 0.000 0
MSQ CONST_3 C8 C7 C4 N3 180.000 0.000 0
MSQ CONST_4 C7 C4 C5 C10 0.000 0.000 0
MSQ CONST_5 C7 C4 N3 C2 180.000 0.000 0
MSQ CONST_6 C4 N3 C2 N1 0.000 0.000 0
MSQ CONST_7 O31 C9 C10 C5 180.000 0.000 0
MSQ CONST_8 C9 C10 C5 C6 180.000 0.000 0
MSQ CONST_9 C10 C5 C6 N12 0.000 0.000 0
MSQ CONST_10 C5 C6 N1 C2 0.000 0.000 0
MSQ CONST_11 C6 N1 C2 N3 0.000 0.000 0
MSQ var_5 C5 C6 N12 C14 174.466 20.000 1
MSQ var_6 C6 N12 C14 C19 147.196 20.000 1
MSQ CONST_12 N12 C14 C15 C16 180.000 0.000 0
MSQ CONST_13 N12 C14 C19 C18 180.000 0.000 0
MSQ CONST_14 C14 C19 C18 C17 0.000 0.000 0
MSQ CONST_15 C19 C18 C17 C16 0.000 0.000 0
MSQ CONST_16 C18 C17 C16 S21 180.000 0.000 0
MSQ CONST_17 C17 C16 C15 C14 0.000 0.000 0
MSQ var_7 C17 C16 S21 C22 -0.026 20.000 1
MSQ var_8 C16 S21 C22 H221 -179.978 20.000 1
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
MSQ plan-1 N1 0.020
MSQ plan-1 C2 0.020
MSQ plan-1 C6 0.020
MSQ plan-1 N3 0.020
MSQ plan-1 H21 0.020
MSQ plan-1 C4 0.020
MSQ plan-1 C5 0.020
MSQ plan-1 C7 0.020
MSQ plan-1 C8 0.020
MSQ plan-1 C9 0.020
MSQ plan-1 C10 0.020
MSQ plan-1 N12 0.020
MSQ plan-1 H71 0.020
MSQ plan-1 O26 0.020
MSQ plan-1 O31 0.020
MSQ plan-1 H101 0.020
MSQ plan-1 H121 0.020
MSQ plan-2 N12 0.020
MSQ plan-2 C6 0.020
MSQ plan-2 C14 0.020
MSQ plan-2 H121 0.020
MSQ plan-3 C14 0.020
MSQ plan-3 N12 0.020
MSQ plan-3 C15 0.020
MSQ plan-3 C19 0.020
MSQ plan-3 C16 0.020
MSQ plan-3 C17 0.020
MSQ plan-3 C18 0.020
MSQ plan-3 H151 0.020
MSQ plan-3 S21 0.020
MSQ plan-3 H171 0.020
MSQ plan-3 H181 0.020
MSQ plan-3 H191 0.020
MSQ plan-3 H121 0.020
# ------------------------------------------------------
|
