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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
SG2 SG2 '1-METHYL-3-OXO-1,3-DIHYDRO-BENZO[C]I' non-polymer 23 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SG2
#
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
SG2 O14 O OS 0.000 0.000 0.000 0.000
SG2 S1 S ST 0.000 -0.382 0.469 1.285
SG2 O13 O OS 0.000 0.177 0.038 2.518
SG2 N12 N NH2 0.000 -0.173 2.111 1.245
SG2 H122 H H 0.000 -0.972 2.741 1.291
SG2 H121 H H 0.000 0.759 2.518 1.174
SG2 C2 C CR6 0.000 -2.113 0.161 1.410
SG2 C11 C CR16 0.000 -2.863 0.026 0.284
SG2 H111 H H 0.000 -2.390 0.109 -0.687
SG2 C10 C CR56 0.000 -4.249 -0.222 0.366
SG2 C5 C CR56 0.000 -4.857 -0.322 1.615
SG2 C4 C CR16 0.000 -4.054 -0.180 2.766
SG2 H41 H H 0.000 -4.507 -0.261 3.746
SG2 C3 C CR16 0.000 -2.710 0.059 2.659
SG2 H31 H H 0.000 -2.109 0.170 3.554
SG2 C8 C CR5 0.000 -5.180 -0.391 -0.776
SG2 O9 O O 0.000 -4.934 -0.350 -1.969
SG2 S7 S S2 0.000 -6.699 -0.661 0.001
SG2 N N NR5 0.000 -6.221 -0.571 1.630
SG2 C6 C CH3 0.000 -7.077 -0.720 2.810
SG2 H63 H H 0.000 -6.732 -1.534 3.389
SG2 H62 H H 0.000 -7.037 0.168 3.383
SG2 H61 H H 0.000 -8.071 -0.899 2.498
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
SG2 O14 n/a S1 START
SG2 S1 O14 C2 .
SG2 O13 S1 . .
SG2 N12 S1 H121 .
SG2 H122 N12 . .
SG2 H121 N12 . .
SG2 C2 S1 C11 .
SG2 C11 C2 C10 .
SG2 H111 C11 . .
SG2 C10 C11 C8 .
SG2 C5 C10 C4 .
SG2 C4 C5 C3 .
SG2 H41 C4 . .
SG2 C3 C4 H31 .
SG2 H31 C3 . .
SG2 C8 C10 S7 .
SG2 O9 C8 . .
SG2 S7 C8 N .
SG2 N S7 C6 .
SG2 C6 N H61 .
SG2 H63 C6 . .
SG2 H62 C6 . .
SG2 H61 C6 . END
SG2 C2 C3 . ADD
SG2 C5 N . 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
SG2 C2 S1 single 1.595 0.020
SG2 N12 S1 single 1.600 0.020
SG2 O13 S1 double 1.436 0.020
SG2 S1 O14 double 1.436 0.020
SG2 C2 C3 double 1.390 0.020
SG2 C11 C2 single 1.390 0.020
SG2 C3 C4 single 1.390 0.020
SG2 H31 C3 single 1.083 0.020
SG2 C4 C5 double 1.390 0.020
SG2 H41 C4 single 1.083 0.020
SG2 C5 N single 1.337 0.020
SG2 C5 C10 single 1.490 0.020
SG2 C6 N single 1.485 0.020
SG2 N S7 single 1.700 0.020
SG2 H61 C6 single 1.059 0.020
SG2 H62 C6 single 1.059 0.020
SG2 H63 C6 single 1.059 0.020
SG2 S7 C8 single 1.745 0.020
SG2 O9 C8 double 1.285 0.020
SG2 C8 C10 single 1.490 0.020
SG2 C10 C11 double 1.390 0.020
SG2 H111 C11 single 1.083 0.020
SG2 H121 N12 single 1.010 0.020
SG2 H122 N12 single 1.010 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
SG2 O14 S1 O13 109.500 3.000
SG2 O14 S1 N12 109.500 3.000
SG2 O14 S1 C2 109.500 3.000
SG2 O13 S1 N12 109.500 3.000
SG2 O13 S1 C2 109.500 3.000
SG2 N12 S1 C2 109.500 3.000
SG2 S1 N12 H122 120.000 3.000
SG2 S1 N12 H121 120.000 3.000
SG2 H122 N12 H121 120.000 3.000
SG2 S1 C2 C11 120.000 3.000
SG2 S1 C2 C3 120.000 3.000
SG2 C11 C2 C3 120.000 3.000
SG2 C2 C11 H111 120.000 3.000
SG2 C2 C11 C10 120.000 3.000
SG2 H111 C11 C10 120.000 3.000
SG2 C11 C10 C5 120.000 3.000
SG2 C11 C10 C8 126.000 3.000
SG2 C5 C10 C8 108.000 3.000
SG2 C10 C5 C4 120.000 3.000
SG2 C10 C5 N 108.000 3.000
SG2 C4 C5 N 132.000 3.000
SG2 C5 C4 H41 120.000 3.000
SG2 C5 C4 C3 120.000 3.000
SG2 H41 C4 C3 120.000 3.000
SG2 C4 C3 H31 120.000 3.000
SG2 C4 C3 C2 120.000 3.000
SG2 H31 C3 C2 120.000 3.000
SG2 C10 C8 O9 108.000 3.000
SG2 C10 C8 S7 108.000 3.000
SG2 O9 C8 S7 108.000 3.000
SG2 C8 S7 N 100.107 3.000
SG2 S7 N C6 108.000 3.000
SG2 S7 N C5 108.000 3.000
SG2 C6 N C5 126.000 3.000
SG2 N C6 H63 109.470 3.000
SG2 N C6 H62 109.470 3.000
SG2 N C6 H61 109.470 3.000
SG2 H63 C6 H62 109.470 3.000
SG2 H63 C6 H61 109.470 3.000
SG2 H62 C6 H61 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
SG2 var_1 O14 S1 N12 H121 -67.457 20.000 1
SG2 var_2 O14 S1 C2 C11 -22.623 20.000 1
SG2 CONST_1 S1 C2 C3 C4 180.000 0.000 0
SG2 CONST_2 S1 C2 C11 C10 180.000 0.000 0
SG2 CONST_3 C2 C11 C10 C8 180.000 0.000 0
SG2 CONST_4 C11 C10 C5 C4 0.000 0.000 0
SG2 CONST_5 C10 C5 N S7 0.000 0.000 0
SG2 CONST_6 C10 C5 C4 C3 0.000 0.000 0
SG2 CONST_7 C5 C4 C3 C2 0.000 0.000 0
SG2 CONST_8 C11 C10 C8 S7 180.000 0.000 0
SG2 CONST_9 C10 C8 S7 N 0.000 0.000 0
SG2 CONST_10 C8 S7 N C6 180.000 0.000 0
SG2 var_3 S7 N C6 H61 0.049 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
SG2 chir_01 S1 C2 N12 O13 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
SG2 plan-1 C2 0.020
SG2 plan-1 S1 0.020
SG2 plan-1 C3 0.020
SG2 plan-1 C11 0.020
SG2 plan-1 C4 0.020
SG2 plan-1 H31 0.020
SG2 plan-1 C5 0.020
SG2 plan-1 H41 0.020
SG2 plan-1 N 0.020
SG2 plan-1 C10 0.020
SG2 plan-1 S7 0.020
SG2 plan-1 C8 0.020
SG2 plan-1 C6 0.020
SG2 plan-1 O9 0.020
SG2 plan-1 H111 0.020
SG2 plan-2 N12 0.020
SG2 plan-2 S1 0.020
SG2 plan-2 H121 0.020
SG2 plan-2 H122 0.020
# ------------------------------------------------------
|
