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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
AR2 AR2 'ARGINYL-BENZOTHIAZOLE-6-CARBOXYLIC A' non-polymer 39 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AR2
#
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
AR2 O O O 0.000 0.000 0.000 0.000
AR2 C C C 0.000 -1.149 0.188 0.338
AR2 CA C CH1 0.000 -1.875 1.429 -0.116
AR2 HA H H 0.000 -2.416 1.868 0.734
AR2 CB C CH2 0.000 -2.868 1.064 -1.220
AR2 HB1 H H 0.000 -3.534 0.275 -0.864
AR2 HB2 H H 0.000 -2.323 0.710 -2.097
AR2 CG C CH2 0.000 -3.692 2.298 -1.593
AR2 HG1 H H 0.000 -3.025 3.086 -1.947
AR2 HG2 H H 0.000 -4.236 2.651 -0.714
AR2 CD C CH2 0.000 -4.686 1.934 -2.698
AR2 HD1 H H 0.000 -5.352 1.145 -2.342
AR2 HD2 H H 0.000 -4.140 1.580 -3.575
AR2 NE N NH1 0.000 -5.474 3.117 -3.055
AR2 HE H H 0.000 -5.310 3.995 -2.584
AR2 CZ C C 0.000 -6.438 3.029 -4.031
AR2 NH2 N NH2 0.000 -7.177 4.139 -4.366
AR2 HH22 H H 0.000 -7.894 4.089 -5.088
AR2 HH21 H H 0.000 -7.021 5.030 -3.899
AR2 NH1 N N 0.000 -6.650 1.896 -4.640
AR2 HH11 H H 0.000 -7.322 1.823 -5.324
AR2 N N NH2 0.000 -0.904 2.402 -0.633
AR2 HN2 H H 0.000 -0.818 3.316 -0.205
AR2 H H H 0.000 -0.313 2.165 -1.421
AR2 C5 C CR5 0.000 -1.837 -0.796 1.191
AR2 S5 S S2 0.000 -1.116 -2.283 1.792
AR2 C62 C CR56 0.000 -2.620 -2.687 2.618
AR2 C63 C CR16 0.000 -2.970 -3.782 3.404
AR2 H63 H H 0.000 -2.250 -4.569 3.590
AR2 C64 C CR6 0.000 -4.246 -3.863 3.950
AR2 C1 C C 0.000 -4.622 -5.021 4.783
AR2 O2 O OC -0.500 -5.771 -5.092 5.273
AR2 O1 O OC -0.500 -3.793 -5.932 5.000
AR2 C65 C CR16 0.000 -5.174 -2.839 3.704
AR2 H65 H H 0.000 -6.168 -2.905 4.130
AR2 C66 C CR16 0.000 -4.842 -1.770 2.941
AR2 H66 H H 0.000 -5.572 -0.991 2.764
AR2 C61 C CR56 0.000 -3.548 -1.661 2.372
AR2 N5 N NRD5 0.000 -3.056 -0.691 1.605
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
AR2 O n/a C START
AR2 C O C5 .
AR2 CA C N .
AR2 HA CA . .
AR2 CB CA CG .
AR2 HB1 CB . .
AR2 HB2 CB . .
AR2 CG CB CD .
AR2 HG1 CG . .
AR2 HG2 CG . .
AR2 CD CG NE .
AR2 HD1 CD . .
AR2 HD2 CD . .
AR2 NE CD CZ .
AR2 HE NE . .
AR2 CZ NE NH1 .
AR2 NH2 CZ HH21 .
AR2 HH22 NH2 . .
AR2 HH21 NH2 . .
AR2 NH1 CZ HH11 .
AR2 HH11 NH1 . .
AR2 N CA H .
AR2 HN2 N . .
AR2 H N . .
AR2 C5 C S5 .
AR2 S5 C5 C62 .
AR2 C62 S5 C63 .
AR2 C63 C62 C64 .
AR2 H63 C63 . .
AR2 C64 C63 C65 .
AR2 C1 C64 O1 .
AR2 O2 C1 . .
AR2 O1 C1 . .
AR2 C65 C64 C66 .
AR2 H65 C65 . .
AR2 C66 C65 C61 .
AR2 H66 C66 . .
AR2 C61 C66 N5 .
AR2 N5 C61 . END
AR2 N5 C5 . ADD
AR2 C61 C62 . 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
AR2 N CA single 1.450 0.020
AR2 H N single 1.010 0.020
AR2 HN2 N single 1.010 0.020
AR2 CB CA single 1.524 0.020
AR2 CA C single 1.500 0.020
AR2 HA CA single 1.099 0.020
AR2 CG CB single 1.524 0.020
AR2 HB1 CB single 1.092 0.020
AR2 HB2 CB single 1.092 0.020
AR2 CD CG single 1.524 0.020
AR2 HG1 CG single 1.092 0.020
AR2 HG2 CG single 1.092 0.020
AR2 NE CD single 1.450 0.020
AR2 HD1 CD single 1.092 0.020
AR2 HD2 CD single 1.092 0.020
AR2 CZ NE single 1.330 0.020
AR2 HE NE single 1.010 0.020
AR2 NH1 CZ double 1.260 0.020
AR2 NH2 CZ single 1.332 0.020
AR2 HH11 NH1 single 0.954 0.020
AR2 HH21 NH2 single 1.010 0.020
AR2 HH22 NH2 single 1.010 0.020
AR2 N5 C5 double 1.350 0.020
AR2 N5 C61 single 1.350 0.020
AR2 S5 C5 single 1.745 0.020
AR2 C62 S5 single 1.695 0.020
AR2 C5 C single 1.490 0.020
AR2 C61 C62 double 1.490 0.020
AR2 C61 C66 single 1.390 0.020
AR2 C63 C62 single 1.390 0.020
AR2 C64 C63 double 1.390 0.020
AR2 H63 C63 single 1.083 0.020
AR2 C65 C64 single 1.390 0.020
AR2 C1 C64 single 1.500 0.020
AR2 C66 C65 double 1.390 0.020
AR2 H65 C65 single 1.083 0.020
AR2 H66 C66 single 1.083 0.020
AR2 O1 C1 deloc 1.250 0.020
AR2 O2 C1 deloc 1.250 0.020
AR2 C O double 1.220 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
AR2 O C CA 120.500 3.000
AR2 O C C5 120.500 3.000
AR2 CA C C5 120.000 3.000
AR2 C CA HA 108.810 3.000
AR2 C CA CB 109.470 3.000
AR2 C CA N 109.470 3.000
AR2 HA CA CB 108.340 3.000
AR2 HA CA N 109.470 3.000
AR2 CB CA N 109.470 3.000
AR2 CA CB HB1 109.470 3.000
AR2 CA CB HB2 109.470 3.000
AR2 CA CB CG 111.000 3.000
AR2 HB1 CB HB2 107.900 3.000
AR2 HB1 CB CG 109.470 3.000
AR2 HB2 CB CG 109.470 3.000
AR2 CB CG HG1 109.470 3.000
AR2 CB CG HG2 109.470 3.000
AR2 CB CG CD 111.000 3.000
AR2 HG1 CG HG2 107.900 3.000
AR2 HG1 CG CD 109.470 3.000
AR2 HG2 CG CD 109.470 3.000
AR2 CG CD HD1 109.470 3.000
AR2 CG CD HD2 109.470 3.000
AR2 CG CD NE 112.000 3.000
AR2 HD1 CD HD2 107.900 3.000
AR2 HD1 CD NE 109.470 3.000
AR2 HD2 CD NE 109.470 3.000
AR2 CD NE HE 118.500 3.000
AR2 CD NE CZ 121.500 3.000
AR2 HE NE CZ 120.000 3.000
AR2 NE CZ NH2 120.000 3.000
AR2 NE CZ NH1 120.000 3.000
AR2 NH2 CZ NH1 120.000 3.000
AR2 CZ NH2 HH22 120.000 3.000
AR2 CZ NH2 HH21 120.000 3.000
AR2 HH22 NH2 HH21 120.000 3.000
AR2 CZ NH1 HH11 120.000 3.000
AR2 CA N HN2 120.000 3.000
AR2 CA N H 120.000 3.000
AR2 HN2 N H 120.000 3.000
AR2 C C5 S5 108.000 3.000
AR2 C C5 N5 126.000 3.000
AR2 S5 C5 N5 108.000 3.000
AR2 C5 S5 C62 90.237 3.000
AR2 S5 C62 C63 120.000 3.000
AR2 S5 C62 C61 120.000 3.000
AR2 C63 C62 C61 120.000 3.000
AR2 C62 C63 H63 120.000 3.000
AR2 C62 C63 C64 120.000 3.000
AR2 H63 C63 C64 120.000 3.000
AR2 C63 C64 C1 120.000 3.000
AR2 C63 C64 C65 120.000 3.000
AR2 C1 C64 C65 120.000 3.000
AR2 C64 C1 O2 120.000 3.000
AR2 C64 C1 O1 120.000 3.000
AR2 O2 C1 O1 123.000 3.000
AR2 C64 C65 H65 120.000 3.000
AR2 C64 C65 C66 120.000 3.000
AR2 H65 C65 C66 120.000 3.000
AR2 C65 C66 H66 120.000 3.000
AR2 C65 C66 C61 120.000 3.000
AR2 H66 C66 C61 120.000 3.000
AR2 C66 C61 N5 132.000 3.000
AR2 C66 C61 C62 120.000 3.000
AR2 N5 C61 C62 108.000 3.000
AR2 C61 N5 C5 108.000 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
AR2 var_1 O C CA N -15.025 20.000 3
AR2 var_2 C CA CB CG 174.988 20.000 3
AR2 var_3 CA CB CG CD 179.993 20.000 3
AR2 var_4 CB CG CD NE -179.975 20.000 3
AR2 var_5 CG CD NE CZ -179.980 20.000 3
AR2 CONST_1 CD NE CZ NH1 0.000 0.000 0
AR2 CONST_2 NE CZ NH2 HH21 0.000 0.000 0
AR2 CONST_3 NE CZ NH1 HH11 180.000 0.000 0
AR2 var_6 C CA N H 59.997 20.000 1
AR2 var_7 O C C5 S5 0.025 20.000 1
AR2 CONST_4 C C5 S5 C62 180.000 0.000 0
AR2 CONST_5 C5 S5 C62 C63 180.000 0.000 0
AR2 CONST_6 S5 C62 C63 C64 180.000 0.000 0
AR2 CONST_7 C62 C63 C64 C65 0.000 0.000 0
AR2 var_8 C63 C64 C1 O1 0.023 20.000 1
AR2 CONST_8 C63 C64 C65 C66 0.000 0.000 0
AR2 CONST_9 C64 C65 C66 C61 0.000 0.000 0
AR2 CONST_10 C65 C66 C61 N5 180.000 0.000 0
AR2 CONST_11 C66 C61 C62 S5 180.000 0.000 0
AR2 CONST_12 C66 C61 N5 C5 180.000 0.000 0
AR2 CONST_13 C61 N5 C5 C 180.000 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
AR2 chir_01 CA N CB C 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
AR2 plan-1 N 0.020
AR2 plan-1 CA 0.020
AR2 plan-1 H 0.020
AR2 plan-1 HN2 0.020
AR2 plan-2 NE 0.020
AR2 plan-2 CD 0.020
AR2 plan-2 CZ 0.020
AR2 plan-2 HE 0.020
AR2 plan-3 CZ 0.020
AR2 plan-3 NE 0.020
AR2 plan-3 NH1 0.020
AR2 plan-3 NH2 0.020
AR2 plan-3 HH11 0.020
AR2 plan-3 HE 0.020
AR2 plan-3 HH22 0.020
AR2 plan-3 HH21 0.020
AR2 plan-4 NH2 0.020
AR2 plan-4 CZ 0.020
AR2 plan-4 HH21 0.020
AR2 plan-4 HH22 0.020
AR2 plan-5 N5 0.020
AR2 plan-5 C5 0.020
AR2 plan-5 C61 0.020
AR2 plan-5 S5 0.020
AR2 plan-5 C 0.020
AR2 plan-5 C62 0.020
AR2 plan-5 C66 0.020
AR2 plan-5 C63 0.020
AR2 plan-5 C64 0.020
AR2 plan-5 C65 0.020
AR2 plan-5 H63 0.020
AR2 plan-5 C1 0.020
AR2 plan-5 H65 0.020
AR2 plan-5 H66 0.020
AR2 plan-6 C1 0.020
AR2 plan-6 C64 0.020
AR2 plan-6 O1 0.020
AR2 plan-6 O2 0.020
AR2 plan-7 C 0.020
AR2 plan-7 CA 0.020
AR2 plan-7 C5 0.020
AR2 plan-7 O 0.020
# ------------------------------------------------------
|
