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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
DVR DVR '"3-(4-CARBAMOYL-1-CARBOXY-2-METHYLSU' non-polymer 40 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DVR
#
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
DVR O1B O OS 0.000 0.000 0.000 0.000
DVR S1 S ST 0.000 -1.174 -0.267 -0.809
DVR HS1 H H 0.000 -0.809 -1.059 -1.682
DVR O1A O OS 0.000 -1.868 0.799 -1.506
DVR C2 C CH2 0.000 -2.346 -1.142 0.179
DVR HC21 H H 0.000 -1.874 -2.021 0.624
DVR HC22 H H 0.000 -3.191 -1.456 -0.438
DVR C3 C C 0.000 -2.836 -0.220 1.277
DVR C10 C C1 0.000 -4.033 0.593 0.984
DVR H10 H H 0.000 -4.402 1.207 1.788
DVR C11 C C1 0.000 -4.712 0.653 -0.172
DVR H11 H H 0.000 -4.396 0.060 -1.014
DVR C12 C C 0.000 -5.904 1.538 -0.293
DVR O12 O O 0.000 -6.322 2.238 0.624
DVR N12 N NH2 0.000 -6.477 1.481 -1.543
DVR H122 H H 0.000 -7.301 2.036 -1.765
DVR H121 H H 0.000 -6.087 0.881 -2.268
DVR C4 C C 0.000 -2.260 -0.169 2.508
DVR C4A C C 0.000 -2.858 0.719 3.544
DVR O4B O OC -0.500 -3.747 0.391 4.361
DVR O4A O OC -0.500 -2.326 1.850 3.486
DVR N5 N NH1 0.000 -1.159 -0.849 2.953
DVR HN5 H H 0.000 -0.721 -1.465 2.282
DVR C6 C CR5 0.000 -0.563 -0.800 4.216
DVR ND2 N NR56 0.000 -0.970 -1.659 5.182
DVR CE2 C CR16 0.000 -1.945 -2.657 5.144
DVR HE2 H H 0.000 -2.510 -2.835 4.238
DVR CZ C CR16 0.000 -2.173 -3.392 6.243
DVR HCZ H H 0.000 -2.924 -4.172 6.235
DVR CE1 C CR16 0.000 -1.400 -3.128 7.446
DVR HE1 H H 0.000 -1.584 -3.719 8.334
DVR CD1 C CR16 0.000 -0.459 -2.164 7.480
DVR HD1 H H 0.000 0.105 -1.985 8.387
DVR CG C CR56 0.000 -0.211 -1.381 6.316
DVR C9 C CR15 0.000 0.649 -0.348 6.013
DVR HC9 H H 0.000 1.371 0.102 6.682
DVR C7 C CR5 0.000 0.414 0.017 4.664
DVR C8 C C1 0.000 1.077 1.047 3.914
DVR HC8 H H 0.000 0.780 1.200 2.890
DVR O8 O O 0.000 1.975 1.772 4.378
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
DVR O1B n/a S1 START
DVR S1 O1B C2 .
DVR HS1 S1 . .
DVR O1A S1 . .
DVR C2 S1 C3 .
DVR HC21 C2 . .
DVR HC22 C2 . .
DVR C3 C2 C4 .
DVR C10 C3 C11 .
DVR H10 C10 . .
DVR C11 C10 C12 .
DVR H11 C11 . .
DVR C12 C11 N12 .
DVR O12 C12 . .
DVR N12 C12 H121 .
DVR H122 N12 . .
DVR H121 N12 . .
DVR C4 C3 N5 .
DVR C4A C4 O4A .
DVR O4B C4A . .
DVR O4A C4A . .
DVR N5 C4 C6 .
DVR HN5 N5 . .
DVR C6 N5 ND2 .
DVR ND2 C6 CG .
DVR CE2 ND2 CZ .
DVR HE2 CE2 . .
DVR CZ CE2 CE1 .
DVR HCZ CZ . .
DVR CE1 CZ CD1 .
DVR HE1 CE1 . .
DVR CD1 CE1 HD1 .
DVR HD1 CD1 . .
DVR CG ND2 C9 .
DVR C9 CG C7 .
DVR HC9 C9 . .
DVR C7 C9 C8 .
DVR C8 C7 O8 .
DVR HC8 C8 . .
DVR O8 C8 . END
DVR C6 C7 . ADD
DVR CG CD1 . 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
DVR C2 S1 single 1.662 0.020
DVR O1A S1 double 1.436 0.020
DVR S1 O1B double 1.436 0.020
DVR HS1 S1 single 1.234 0.020
DVR C3 C2 single 1.510 0.020
DVR HC21 C2 single 1.092 0.020
DVR HC22 C2 single 1.092 0.020
DVR C4 C3 double 1.330 0.020
DVR C10 C3 single 1.475 0.020
DVR N5 C4 single 1.330 0.020
DVR C4A C4 single 1.460 0.020
DVR C6 N5 single 1.350 0.020
DVR HN5 N5 single 1.010 0.020
DVR C6 C7 double 1.490 0.020
DVR ND2 C6 single 1.337 0.020
DVR C8 C7 single 1.483 0.020
DVR C7 C9 single 1.387 0.020
DVR O8 C8 double 1.220 0.020
DVR HC8 C8 single 1.077 0.020
DVR C9 CG double 1.440 0.020
DVR HC9 C9 single 1.083 0.020
DVR C11 C10 double 1.330 0.020
DVR H10 C10 single 1.077 0.020
DVR C12 C11 single 1.475 0.020
DVR H11 C11 single 1.077 0.020
DVR N12 C12 single 1.332 0.020
DVR O12 C12 double 1.220 0.020
DVR H121 N12 single 1.010 0.020
DVR H122 N12 single 1.010 0.020
DVR O4A C4A deloc 1.250 0.020
DVR O4B C4A deloc 1.250 0.020
DVR CG CD1 single 1.390 0.020
DVR CG ND2 single 1.337 0.020
DVR CD1 CE1 double 1.390 0.020
DVR HD1 CD1 single 1.083 0.020
DVR CE2 ND2 single 1.337 0.020
DVR CE1 CZ single 1.390 0.020
DVR HE1 CE1 single 1.083 0.020
DVR CZ CE2 double 1.390 0.020
DVR HE2 CE2 single 1.083 0.020
DVR HCZ CZ 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
DVR O1B S1 HS1 109.500 3.000
DVR O1B S1 O1A 109.500 3.000
DVR O1B S1 C2 109.500 3.000
DVR HS1 S1 O1A 109.500 3.000
DVR HS1 S1 C2 109.500 3.000
DVR O1A S1 C2 109.500 3.000
DVR S1 C2 HC21 109.500 3.000
DVR S1 C2 HC22 109.500 3.000
DVR S1 C2 C3 109.500 3.000
DVR HC21 C2 HC22 107.900 3.000
DVR HC21 C2 C3 109.470 3.000
DVR HC22 C2 C3 109.470 3.000
DVR C2 C3 C10 120.000 3.000
DVR C2 C3 C4 120.000 3.000
DVR C10 C3 C4 120.000 3.000
DVR C3 C10 H10 120.000 3.000
DVR C3 C10 C11 120.000 3.000
DVR H10 C10 C11 120.000 3.000
DVR C10 C11 H11 120.000 3.000
DVR C10 C11 C12 120.000 3.000
DVR H11 C11 C12 120.000 3.000
DVR C11 C12 O12 120.500 3.000
DVR C11 C12 N12 120.000 3.000
DVR O12 C12 N12 123.000 3.000
DVR C12 N12 H122 120.000 3.000
DVR C12 N12 H121 120.000 3.000
DVR H122 N12 H121 120.000 3.000
DVR C3 C4 C4A 120.000 3.000
DVR C3 C4 N5 120.000 3.000
DVR C4A C4 N5 120.000 3.000
DVR C4 C4A O4B 120.000 3.000
DVR C4 C4A O4A 120.000 3.000
DVR O4B C4A O4A 123.000 3.000
DVR C4 N5 HN5 120.000 3.000
DVR C4 N5 C6 120.000 3.000
DVR HN5 N5 C6 120.000 3.000
DVR N5 C6 ND2 108.000 3.000
DVR N5 C6 C7 108.000 3.000
DVR ND2 C6 C7 108.000 3.000
DVR C6 ND2 CE2 132.000 3.000
DVR C6 ND2 CG 108.000 3.000
DVR CE2 ND2 CG 120.000 3.000
DVR ND2 CE2 HE2 120.000 3.000
DVR ND2 CE2 CZ 120.000 3.000
DVR HE2 CE2 CZ 120.000 3.000
DVR CE2 CZ HCZ 120.000 3.000
DVR CE2 CZ CE1 120.000 3.000
DVR HCZ CZ CE1 120.000 3.000
DVR CZ CE1 HE1 120.000 3.000
DVR CZ CE1 CD1 120.000 3.000
DVR HE1 CE1 CD1 120.000 3.000
DVR CE1 CD1 HD1 120.000 3.000
DVR CE1 CD1 CG 120.000 3.000
DVR HD1 CD1 CG 120.000 3.000
DVR ND2 CG C9 108.000 3.000
DVR ND2 CG CD1 120.000 3.000
DVR C9 CG CD1 126.000 3.000
DVR CG C9 HC9 108.000 3.000
DVR CG C9 C7 108.000 3.000
DVR HC9 C9 C7 126.000 3.000
DVR C9 C7 C8 108.000 3.000
DVR C9 C7 C6 108.000 3.000
DVR C8 C7 C6 117.000 3.000
DVR C7 C8 HC8 120.000 3.000
DVR C7 C8 O8 120.000 3.000
DVR HC8 C8 O8 123.000 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
DVR var_1 O1B S1 C2 C3 66.725 20.000 1
DVR var_2 S1 C2 C3 C4 -92.421 20.000 3
DVR var_3 C2 C3 C10 C11 -2.978 20.000 1
DVR CONST_1 C3 C10 C11 C12 -179.809 0.000 0
DVR var_4 C10 C11 C12 N12 179.838 20.000 1
DVR CONST_2 C11 C12 N12 H121 0.000 0.000 0
DVR CONST_3 C2 C3 C4 N5 3.029 0.000 0
DVR var_5 C3 C4 C4A O4A -90.746 20.000 1
DVR CONST_4 C3 C4 N5 C6 180.000 0.000 0
DVR var_6 C4 N5 C6 ND2 89.948 20.000 1
DVR CONST_5 N5 C6 C7 C9 180.000 0.000 0
DVR CONST_6 N5 C6 ND2 CG 180.000 0.000 0
DVR CONST_7 C6 ND2 CE2 CZ 180.000 0.000 0
DVR CONST_8 ND2 CE2 CZ CE1 0.000 0.000 0
DVR CONST_9 CE2 CZ CE1 CD1 0.000 0.000 0
DVR CONST_10 CZ CE1 CD1 CG 0.000 0.000 0
DVR CONST_11 C6 ND2 CG C9 0.000 0.000 0
DVR CONST_12 ND2 CG CD1 CE1 0.000 0.000 0
DVR CONST_13 ND2 CG C9 C7 0.000 0.000 0
DVR CONST_14 CG C9 C7 C8 180.000 0.000 0
DVR var_7 C9 C7 C8 O8 -0.010 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
DVR chir_01 S1 C2 O1A O1B 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
DVR plan-1 C3 0.020
DVR plan-1 C2 0.020
DVR plan-1 C4 0.020
DVR plan-1 C10 0.020
DVR plan-1 N5 0.020
DVR plan-1 C4A 0.020
DVR plan-1 H10 0.020
DVR plan-1 HN5 0.020
DVR plan-2 N5 0.020
DVR plan-2 C4 0.020
DVR plan-2 C6 0.020
DVR plan-2 HN5 0.020
DVR plan-3 C6 0.020
DVR plan-3 N5 0.020
DVR plan-3 C7 0.020
DVR plan-3 ND2 0.020
DVR plan-3 C9 0.020
DVR plan-3 C8 0.020
DVR plan-3 CG 0.020
DVR plan-3 HC9 0.020
DVR plan-3 CD1 0.020
DVR plan-3 CE1 0.020
DVR plan-3 CE2 0.020
DVR plan-3 CZ 0.020
DVR plan-3 HD1 0.020
DVR plan-3 HE1 0.020
DVR plan-3 HE2 0.020
DVR plan-3 HCZ 0.020
DVR plan-3 HN5 0.020
DVR plan-3 HC8 0.020
DVR plan-4 C8 0.020
DVR plan-4 C7 0.020
DVR plan-4 O8 0.020
DVR plan-4 HC8 0.020
DVR plan-5 C10 0.020
DVR plan-5 C3 0.020
DVR plan-5 C11 0.020
DVR plan-5 H10 0.020
DVR plan-5 C12 0.020
DVR plan-5 H11 0.020
DVR plan-6 C12 0.020
DVR plan-6 C11 0.020
DVR plan-6 N12 0.020
DVR plan-6 O12 0.020
DVR plan-6 H11 0.020
DVR plan-6 H122 0.020
DVR plan-6 H121 0.020
DVR plan-7 N12 0.020
DVR plan-7 C12 0.020
DVR plan-7 H121 0.020
DVR plan-7 H122 0.020
DVR plan-8 C4A 0.020
DVR plan-8 C4 0.020
DVR plan-8 O4A 0.020
DVR plan-8 O4B 0.020
# ------------------------------------------------------
|
