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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
TCC TCC '2-(2,4-DICHLORO-PHENYLAMINO)-PHENOL ' non-polymer 25 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TCC
#
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
TCC CL1 CL CL 0.000 0.000 0.000 0.000
TCC C9 C CR6 0.000 -1.535 -0.245 -0.772
TCC C10 C CR16 0.000 -1.648 -0.116 -2.144
TCC H10C H H 0.000 -0.778 0.138 -2.737
TCC C11 C CR6 0.000 -2.871 -0.311 -2.760
TCC CL2 CL CL 0.000 -3.010 -0.141 -4.482
TCC C8 C CR6 0.000 -2.650 -0.582 -0.014
TCC C7 C CR16 0.000 -3.876 -0.776 -0.635
TCC HC7 H H 0.000 -4.747 -1.035 -0.046
TCC C12 C CR16 0.000 -3.983 -0.641 -2.006
TCC H12C H H 0.000 -4.939 -0.793 -2.491
TCC N1 N NH1 0.000 -2.537 -0.718 1.372
TCC HN1 H H 0.000 -1.757 -1.223 1.768
TCC C4 C CR6 0.000 -3.504 -0.155 2.211
TCC C3 C CR6 0.000 -3.487 -0.424 3.578
TCC O1 O OH1 0.000 -2.526 -1.231 4.101
TCC HO1 H H 0.000 -2.836 -2.147 4.093
TCC C2 C CR16 0.000 -4.446 0.136 4.404
TCC HC2 H H 0.000 -4.431 -0.068 5.468
TCC C1 C CR16 0.000 -5.423 0.957 3.872
TCC HC1 H H 0.000 -6.173 1.395 4.519
TCC C6 C CR16 0.000 -5.446 1.220 2.514
TCC HC6 H H 0.000 -6.213 1.863 2.102
TCC C5 C CR16 0.000 -4.492 0.664 1.683
TCC HC5 H H 0.000 -4.515 0.868 0.620
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
TCC CL1 n/a C9 START
TCC C9 CL1 C8 .
TCC C10 C9 C11 .
TCC H10C C10 . .
TCC C11 C10 CL2 .
TCC CL2 C11 . .
TCC C8 C9 N1 .
TCC C7 C8 C12 .
TCC HC7 C7 . .
TCC C12 C7 H12C .
TCC H12C C12 . .
TCC N1 C8 C4 .
TCC HN1 N1 . .
TCC C4 N1 C3 .
TCC C3 C4 C2 .
TCC O1 C3 HO1 .
TCC HO1 O1 . .
TCC C2 C3 C1 .
TCC HC2 C2 . .
TCC C1 C2 C6 .
TCC HC1 C1 . .
TCC C6 C1 C5 .
TCC HC6 C6 . .
TCC C5 C6 HC5 .
TCC HC5 C5 . END
TCC C12 C11 . ADD
TCC C4 C5 . 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
TCC C12 C11 double 1.390 0.020
TCC C12 C7 single 1.390 0.020
TCC H12C C12 single 1.083 0.020
TCC CL2 C11 single 1.795 0.020
TCC C11 C10 single 1.390 0.020
TCC C10 C9 double 1.390 0.020
TCC H10C C10 single 1.083 0.020
TCC C9 CL1 single 1.795 0.020
TCC C8 C9 single 1.487 0.020
TCC N1 C8 single 1.350 0.020
TCC C7 C8 double 1.390 0.020
TCC C4 N1 single 1.350 0.020
TCC HN1 N1 single 1.010 0.020
TCC C4 C5 double 1.390 0.020
TCC C3 C4 single 1.487 0.020
TCC C5 C6 single 1.390 0.020
TCC HC5 C5 single 1.083 0.020
TCC C6 C1 double 1.390 0.020
TCC HC6 C6 single 1.083 0.020
TCC C1 C2 single 1.390 0.020
TCC HC1 C1 single 1.083 0.020
TCC C2 C3 double 1.390 0.020
TCC HC2 C2 single 1.083 0.020
TCC O1 C3 single 1.362 0.020
TCC HO1 O1 single 0.967 0.020
TCC HC7 C7 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
TCC CL1 C9 C10 120.000 3.000
TCC CL1 C9 C8 120.000 3.000
TCC C10 C9 C8 120.000 3.000
TCC C9 C10 H10C 120.000 3.000
TCC C9 C10 C11 120.000 3.000
TCC H10C C10 C11 120.000 3.000
TCC C10 C11 CL2 120.000 3.000
TCC C10 C11 C12 120.000 3.000
TCC CL2 C11 C12 120.000 3.000
TCC C9 C8 C7 120.000 3.000
TCC C9 C8 N1 120.000 3.000
TCC C7 C8 N1 120.000 3.000
TCC C8 C7 HC7 120.000 3.000
TCC C8 C7 C12 120.000 3.000
TCC HC7 C7 C12 120.000 3.000
TCC C7 C12 H12C 120.000 3.000
TCC C7 C12 C11 120.000 3.000
TCC H12C C12 C11 120.000 3.000
TCC C8 N1 HN1 120.000 3.000
TCC C8 N1 C4 120.000 3.000
TCC HN1 N1 C4 120.000 3.000
TCC N1 C4 C3 120.000 3.000
TCC N1 C4 C5 120.000 3.000
TCC C3 C4 C5 120.000 3.000
TCC C4 C3 O1 120.000 3.000
TCC C4 C3 C2 120.000 3.000
TCC O1 C3 C2 120.000 3.000
TCC C3 O1 HO1 109.470 3.000
TCC C3 C2 HC2 120.000 3.000
TCC C3 C2 C1 120.000 3.000
TCC HC2 C2 C1 120.000 3.000
TCC C2 C1 HC1 120.000 3.000
TCC C2 C1 C6 120.000 3.000
TCC HC1 C1 C6 120.000 3.000
TCC C1 C6 HC6 120.000 3.000
TCC C1 C6 C5 120.000 3.000
TCC HC6 C6 C5 120.000 3.000
TCC C6 C5 HC5 120.000 3.000
TCC C6 C5 C4 120.000 3.000
TCC HC5 C5 C4 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
TCC CONST_1 CL1 C9 C10 C11 180.000 0.000 0
TCC CONST_2 C9 C10 C11 CL2 180.000 0.000 0
TCC CONST_3 CL1 C9 C8 N1 0.000 0.000 0
TCC CONST_4 C9 C8 C7 C12 0.000 0.000 0
TCC CONST_5 C8 C7 C12 C11 0.000 0.000 0
TCC CONST_6 C7 C12 C11 C10 0.000 0.000 0
TCC var_1 C9 C8 N1 C4 135.447 20.000 1
TCC var_2 C8 N1 C4 C3 172.187 20.000 1
TCC CONST_7 N1 C4 C5 C6 180.000 0.000 0
TCC CONST_8 N1 C4 C3 C2 180.000 0.000 0
TCC var_3 C4 C3 O1 HO1 -90.306 20.000 1
TCC CONST_9 C4 C3 C2 C1 0.000 0.000 0
TCC CONST_10 C3 C2 C1 C6 0.000 0.000 0
TCC CONST_11 C2 C1 C6 C5 0.000 0.000 0
TCC CONST_12 C1 C6 C5 C4 0.000 0.000 0
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
TCC plan-1 C12 0.020
TCC plan-1 C11 0.020
TCC plan-1 C7 0.020
TCC plan-1 H12C 0.020
TCC plan-1 C10 0.020
TCC plan-1 C9 0.020
TCC plan-1 C8 0.020
TCC plan-1 CL2 0.020
TCC plan-1 H10C 0.020
TCC plan-1 CL1 0.020
TCC plan-1 N1 0.020
TCC plan-1 HC7 0.020
TCC plan-1 HN1 0.020
TCC plan-2 N1 0.020
TCC plan-2 C8 0.020
TCC plan-2 C4 0.020
TCC plan-2 HN1 0.020
TCC plan-3 C4 0.020
TCC plan-3 N1 0.020
TCC plan-3 C5 0.020
TCC plan-3 C3 0.020
TCC plan-3 C6 0.020
TCC plan-3 C1 0.020
TCC plan-3 C2 0.020
TCC plan-3 HC5 0.020
TCC plan-3 HC6 0.020
TCC plan-3 HC1 0.020
TCC plan-3 HC2 0.020
TCC plan-3 O1 0.020
TCC plan-3 HN1 0.020
# ------------------------------------------------------
|
