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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
2CM 2CM '2-CHLORO-6-METHYL-ANILINE ' non-polymer 17 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2CM
#
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
2CM CL8 CL CL 0.000 0.000 0.000 0.000
2CM C3 C CR6 0.000 -1.714 0.280 -0.001
2CM C1 C CR6 0.000 -2.595 -0.796 0.003
2CM N4 N NH2 0.000 -2.102 -2.104 0.002
2CM HN42 H H 0.000 -2.737 -2.900 0.005
2CM HN41 H H 0.000 -1.100 -2.284 -0.001
2CM C7 C CR16 0.000 -2.204 1.571 0.000
2CM HC7 H H 0.000 -1.519 2.409 0.000
2CM C9 C CR16 0.000 -3.569 1.794 0.000
2CM HC9 H H 0.000 -3.951 2.808 0.001
2CM C5 C CR16 0.000 -4.447 0.726 -0.002
2CM HC5 H H 0.000 -5.515 0.904 -0.003
2CM C2 C CR6 0.000 -3.964 -0.568 -0.003
2CM C6 C CH3 0.000 -4.922 -1.731 -0.006
2CM HC63 H H 0.000 -4.480 -2.555 0.493
2CM HC62 H H 0.000 -5.815 -1.455 0.493
2CM HC61 H H 0.000 -5.146 -2.002 -1.005
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
2CM CL8 n/a C3 START
2CM C3 CL8 C7 .
2CM C1 C3 N4 .
2CM N4 C1 HN41 .
2CM HN42 N4 . .
2CM HN41 N4 . .
2CM C7 C3 C9 .
2CM HC7 C7 . .
2CM C9 C7 C5 .
2CM HC9 C9 . .
2CM C5 C9 C2 .
2CM HC5 C5 . .
2CM C2 C5 C6 .
2CM C6 C2 HC61 .
2CM HC63 C6 . .
2CM HC62 C6 . .
2CM HC61 C6 . END
2CM C1 C2 . 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
2CM C1 C2 single 1.487 0.020
2CM C1 C3 double 1.487 0.020
2CM N4 C1 single 1.355 0.020
2CM C2 C5 double 1.390 0.020
2CM C6 C2 single 1.506 0.020
2CM C7 C3 single 1.390 0.020
2CM C3 CL8 single 1.795 0.020
2CM HN41 N4 single 1.010 0.020
2CM HN42 N4 single 1.010 0.020
2CM C5 C9 single 1.390 0.020
2CM HC5 C5 single 1.083 0.020
2CM HC61 C6 single 1.059 0.020
2CM HC62 C6 single 1.059 0.020
2CM HC63 C6 single 1.059 0.020
2CM C9 C7 double 1.390 0.020
2CM HC7 C7 single 1.083 0.020
2CM HC9 C9 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
2CM CL8 C3 C1 120.000 3.000
2CM CL8 C3 C7 120.000 3.000
2CM C1 C3 C7 120.000 3.000
2CM C3 C1 N4 120.000 3.000
2CM C3 C1 C2 120.000 3.000
2CM N4 C1 C2 120.000 3.000
2CM C1 N4 HN42 120.000 3.000
2CM C1 N4 HN41 120.000 3.000
2CM HN42 N4 HN41 120.000 3.000
2CM C3 C7 HC7 120.000 3.000
2CM C3 C7 C9 120.000 3.000
2CM HC7 C7 C9 120.000 3.000
2CM C7 C9 HC9 120.000 3.000
2CM C7 C9 C5 120.000 3.000
2CM HC9 C9 C5 120.000 3.000
2CM C9 C5 HC5 120.000 3.000
2CM C9 C5 C2 120.000 3.000
2CM HC5 C5 C2 120.000 3.000
2CM C5 C2 C6 120.000 3.000
2CM C5 C2 C1 120.000 3.000
2CM C6 C2 C1 120.000 3.000
2CM C2 C6 HC63 109.470 3.000
2CM C2 C6 HC62 109.470 3.000
2CM C2 C6 HC61 109.470 3.000
2CM HC63 C6 HC62 109.470 3.000
2CM HC63 C6 HC61 109.470 3.000
2CM HC62 C6 HC61 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
2CM CONST_1 CL8 C3 C1 N4 0.000 0.000 0
2CM CONST_2 C3 C1 C2 C5 0.000 0.000 0
2CM CONST_3 C3 C1 N4 HN41 0.013 0.000 0
2CM CONST_4 CL8 C3 C7 C9 180.000 0.000 0
2CM CONST_5 C3 C7 C9 C5 0.000 0.000 0
2CM CONST_6 C7 C9 C5 C2 0.000 0.000 0
2CM CONST_7 C9 C5 C2 C6 180.000 0.000 0
2CM var_1 C5 C2 C6 HC61 89.952 20.000 1
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
2CM plan-1 C1 0.020
2CM plan-1 C2 0.020
2CM plan-1 C3 0.020
2CM plan-1 N4 0.020
2CM plan-1 C5 0.020
2CM plan-1 C7 0.020
2CM plan-1 C9 0.020
2CM plan-1 C6 0.020
2CM plan-1 CL8 0.020
2CM plan-1 HC5 0.020
2CM plan-1 HC7 0.020
2CM plan-1 HC9 0.020
2CM plan-1 HN42 0.020
2CM plan-1 HN41 0.020
2CM plan-2 N4 0.020
2CM plan-2 C1 0.020
2CM plan-2 HN41 0.020
2CM plan-2 HN42 0.020
# ------------------------------------------------------
|
