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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
I7C I7C '4-AMINO-6-(TRIFLUOROMETHYL)BENZENE-1' non-polymer 27 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_I7C
#
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
I7C F3 F F 0.000 0.000 0.000 0.000
I7C C7 C CT 0.000 -0.802 -0.654 0.942
I7C F1 F F 0.000 -0.599 -0.085 2.203
I7C F2 F F 0.000 -0.463 -2.011 0.981
I7C C4 C CR6 0.000 -2.251 -0.510 0.553
I7C C3 C CR6 0.000 -2.815 0.748 0.443
I7C S2 S ST 0.000 -1.839 2.179 0.763
I7C O3 O OS 0.000 -0.633 2.016 0.029
I7C O4 O OS 0.000 -2.701 3.297 0.601
I7C N2 N NH2 0.000 -1.421 2.139 2.365
I7C HN22 H H 0.000 -0.851 2.878 2.775
I7C HN21 H H 0.000 -1.727 1.376 2.966
I7C C2 C CR16 0.000 -4.146 0.884 0.093
I7C H2 H H 0.000 -4.587 1.870 0.016
I7C C5 C CR16 0.000 -3.013 -1.635 0.302
I7C H5 H H 0.000 -2.570 -2.619 0.384
I7C C6 C CR6 0.000 -4.349 -1.500 -0.056
I7C N3 N NH2 0.000 -5.122 -2.636 -0.309
I7C HN32 H H 0.000 -4.718 -3.568 -0.235
I7C HN31 H H 0.000 -6.101 -2.551 -0.572
I7C C1 C CR6 0.000 -4.913 -0.236 -0.160
I7C S1 S ST 0.000 -6.607 -0.060 -0.613
I7C O1 O OS 0.000 -7.338 -0.957 0.213
I7C O2 O OS 0.000 -6.866 1.336 -0.665
I7C N1 N NH2 0.000 -6.760 -0.622 -2.163
I7C HN12 H H 0.000 -5.986 -0.558 -2.821
I7C HN11 H H 0.000 -7.632 -1.042 -2.482
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
I7C F3 n/a C7 START
I7C C7 F3 C4 .
I7C F1 C7 . .
I7C F2 C7 . .
I7C C4 C7 C5 .
I7C C3 C4 C2 .
I7C S2 C3 N2 .
I7C O3 S2 . .
I7C O4 S2 . .
I7C N2 S2 HN21 .
I7C HN22 N2 . .
I7C HN21 N2 . .
I7C C2 C3 H2 .
I7C H2 C2 . .
I7C C5 C4 C6 .
I7C H5 C5 . .
I7C C6 C5 C1 .
I7C N3 C6 HN31 .
I7C HN32 N3 . .
I7C HN31 N3 . .
I7C C1 C6 S1 .
I7C S1 C1 N1 .
I7C O1 S1 . .
I7C O2 S1 . .
I7C N1 S1 HN11 .
I7C HN12 N1 . .
I7C HN11 N1 . END
I7C C2 C1 . 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
I7C O4 S2 double 1.436 0.020
I7C O3 S2 double 1.436 0.020
I7C N2 S2 single 1.600 0.020
I7C S2 C3 single 1.595 0.020
I7C F1 C7 single 1.320 0.020
I7C C7 F3 single 1.320 0.020
I7C F2 C7 single 1.320 0.020
I7C C4 C7 single 1.500 0.020
I7C C3 C4 double 1.487 0.020
I7C C2 C3 single 1.390 0.020
I7C C5 C4 single 1.390 0.020
I7C C2 C1 double 1.390 0.020
I7C C6 C5 double 1.390 0.020
I7C C1 C6 single 1.487 0.020
I7C S1 C1 single 1.595 0.020
I7C N1 S1 single 1.600 0.020
I7C N3 C6 single 1.355 0.020
I7C O2 S1 double 1.436 0.020
I7C O1 S1 double 1.436 0.020
I7C H2 C2 single 1.083 0.020
I7C H5 C5 single 1.083 0.020
I7C HN11 N1 single 1.010 0.020
I7C HN12 N1 single 1.010 0.020
I7C HN21 N2 single 1.010 0.020
I7C HN22 N2 single 1.010 0.020
I7C HN31 N3 single 1.010 0.020
I7C HN32 N3 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
I7C F3 C7 F1 109.470 3.000
I7C F3 C7 F2 109.470 3.000
I7C F3 C7 C4 109.470 3.000
I7C F1 C7 F2 109.470 3.000
I7C F1 C7 C4 109.470 3.000
I7C F2 C7 C4 109.470 3.000
I7C C7 C4 C3 120.000 3.000
I7C C7 C4 C5 120.000 3.000
I7C C3 C4 C5 120.000 3.000
I7C C4 C3 S2 120.000 3.000
I7C C4 C3 C2 120.000 3.000
I7C S2 C3 C2 120.000 3.000
I7C C3 S2 O3 109.500 3.000
I7C C3 S2 O4 109.500 3.000
I7C C3 S2 N2 109.500 3.000
I7C O3 S2 O4 109.500 3.000
I7C O3 S2 N2 109.500 3.000
I7C O4 S2 N2 109.500 3.000
I7C S2 N2 HN22 120.000 3.000
I7C S2 N2 HN21 120.000 3.000
I7C HN22 N2 HN21 120.000 3.000
I7C C3 C2 H2 120.000 3.000
I7C C3 C2 C1 120.000 3.000
I7C H2 C2 C1 120.000 3.000
I7C C4 C5 H5 120.000 3.000
I7C C4 C5 C6 120.000 3.000
I7C H5 C5 C6 120.000 3.000
I7C C5 C6 N3 120.000 3.000
I7C C5 C6 C1 120.000 3.000
I7C N3 C6 C1 120.000 3.000
I7C C6 N3 HN32 120.000 3.000
I7C C6 N3 HN31 120.000 3.000
I7C HN32 N3 HN31 120.000 3.000
I7C C6 C1 S1 120.000 3.000
I7C C6 C1 C2 120.000 3.000
I7C S1 C1 C2 120.000 3.000
I7C C1 S1 O1 109.500 3.000
I7C C1 S1 O2 109.500 3.000
I7C C1 S1 N1 109.500 3.000
I7C O1 S1 O2 109.500 3.000
I7C O1 S1 N1 109.500 3.000
I7C O2 S1 N1 109.500 3.000
I7C S1 N1 HN12 120.000 3.000
I7C S1 N1 HN11 120.000 3.000
I7C HN12 N1 HN11 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
I7C var_1 F3 C7 C4 C5 119.954 20.000 1
I7C CONST_1 C7 C4 C3 C2 180.000 0.000 0
I7C var_2 C4 C3 S2 N2 -65.044 20.000 1
I7C var_3 C3 S2 N2 HN21 0.066 20.000 1
I7C CONST_2 C4 C3 C2 C1 0.000 0.000 0
I7C CONST_3 C3 C2 C1 C6 0.000 0.000 0
I7C CONST_4 C7 C4 C5 C6 180.000 0.000 0
I7C CONST_5 C4 C5 C6 C1 0.000 0.000 0
I7C CONST_6 C5 C6 N3 HN31 -179.991 0.000 0
I7C CONST_7 C5 C6 C1 S1 180.000 0.000 0
I7C var_4 C6 C1 S1 N1 -64.959 20.000 1
I7C var_5 C1 S1 N1 HN11 149.992 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
I7C chir_01 S1 C1 N1 O1 negativ
I7C chir_02 S2 C3 N2 O3 negativ
I7C chir_03 C7 C4 F1 F2 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
I7C plan-1 C2 0.020
I7C plan-1 C1 0.020
I7C plan-1 C3 0.020
I7C plan-1 H2 0.020
I7C plan-1 C6 0.020
I7C plan-1 C5 0.020
I7C plan-1 C4 0.020
I7C plan-1 S1 0.020
I7C plan-1 N3 0.020
I7C plan-1 H5 0.020
I7C plan-1 C7 0.020
I7C plan-1 S2 0.020
I7C plan-1 HN32 0.020
I7C plan-1 HN31 0.020
I7C plan-2 N1 0.020
I7C plan-2 S1 0.020
I7C plan-2 HN11 0.020
I7C plan-2 HN12 0.020
I7C plan-3 N2 0.020
I7C plan-3 S2 0.020
I7C plan-3 HN21 0.020
I7C plan-3 HN22 0.020
I7C plan-4 N3 0.020
I7C plan-4 C6 0.020
I7C plan-4 HN31 0.020
I7C plan-4 HN32 0.020
# ------------------------------------------------------
|
