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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
LY1 LY1 '8,9-DICHLORO-2,3,4,5-TETRAHYDRO-1H-B' non-polymer 24 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LY1
#
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
LY1 CL2 CL CL 0.000 0.000 0.000 0.000
LY1 C8 C CR6 0.000 -1.430 0.018 0.984
LY1 C7 C CR6 0.000 -1.314 0.031 2.360
LY1 CL1 CL CL 0.000 0.256 0.029 3.099
LY1 C6 C CR16 0.000 -2.451 0.051 3.147
LY1 HC61 H H 0.000 -2.365 0.059 4.227
LY1 C5 C CR16 0.000 -3.694 0.061 2.550
LY1 HC51 H H 0.000 -4.586 0.080 3.164
LY1 C8A C CR6 0.000 -2.683 0.015 0.380
LY1 C1 C CH2 0.000 -2.719 -0.025 -1.131
LY1 HC12 H H 0.000 -2.724 -1.070 -1.447
LY1 HC11 H H 0.000 -1.819 0.464 -1.509
LY1 C4A C CR6 0.000 -3.809 0.047 1.168
LY1 C4 C CH2 0.000 -5.186 0.081 0.561
LY1 HC41 H H 0.000 -5.358 1.061 0.111
LY1 HC42 H H 0.000 -5.929 -0.097 1.341
LY1 C3 C CH2 0.000 -5.303 -1.004 -0.515
LY1 HC31 H H 0.000 -6.326 -1.384 -0.559
LY1 HC32 H H 0.000 -4.619 -1.827 -0.297
LY1 C2 C CH2 0.000 -4.935 -0.377 -1.847
LY1 HC21 H H 0.000 -5.828 0.072 -2.286
LY1 HC22 H H 0.000 -4.555 -1.155 -2.513
LY1 N1 N NH1 0.000 -3.906 0.655 -1.661
LY1 HN11 H H 0.000 -3.998 1.641 -1.859
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
LY1 CL2 n/a C8 START
LY1 C8 CL2 C8A .
LY1 C7 C8 C6 .
LY1 CL1 C7 . .
LY1 C6 C7 C5 .
LY1 HC61 C6 . .
LY1 C5 C6 HC51 .
LY1 HC51 C5 . .
LY1 C8A C8 C4A .
LY1 C1 C8A HC11 .
LY1 HC12 C1 . .
LY1 HC11 C1 . .
LY1 C4A C8A C4 .
LY1 C4 C4A C3 .
LY1 HC41 C4 . .
LY1 HC42 C4 . .
LY1 C3 C4 C2 .
LY1 HC31 C3 . .
LY1 HC32 C3 . .
LY1 C2 C3 N1 .
LY1 HC21 C2 . .
LY1 HC22 C2 . .
LY1 N1 C2 HN11 .
LY1 HN11 N1 . END
LY1 C1 N1 . ADD
LY1 C4A 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
LY1 C1 N1 single 1.450 0.020
LY1 C1 C8A single 1.511 0.020
LY1 HC11 C1 single 1.092 0.020
LY1 HC12 C1 single 1.092 0.020
LY1 N1 C2 single 1.450 0.020
LY1 HN11 N1 single 1.010 0.020
LY1 C2 C3 single 1.524 0.020
LY1 HC21 C2 single 1.092 0.020
LY1 HC22 C2 single 1.092 0.020
LY1 C3 C4 single 1.524 0.020
LY1 HC31 C3 single 1.092 0.020
LY1 HC32 C3 single 1.092 0.020
LY1 C4 C4A single 1.511 0.020
LY1 HC41 C4 single 1.092 0.020
LY1 HC42 C4 single 1.092 0.020
LY1 C4A C5 double 1.390 0.020
LY1 C4A C8A single 1.487 0.020
LY1 C5 C6 single 1.390 0.020
LY1 HC51 C5 single 1.083 0.020
LY1 C6 C7 double 1.390 0.020
LY1 HC61 C6 single 1.083 0.020
LY1 C7 C8 single 1.487 0.020
LY1 CL1 C7 single 1.795 0.020
LY1 C8A C8 double 1.487 0.020
LY1 C8 CL2 single 1.795 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
LY1 CL2 C8 C7 120.000 3.000
LY1 CL2 C8 C8A 120.000 3.000
LY1 C7 C8 C8A 120.000 3.000
LY1 C8 C7 CL1 120.000 3.000
LY1 C8 C7 C6 120.000 3.000
LY1 CL1 C7 C6 120.000 3.000
LY1 C7 C6 HC61 120.000 3.000
LY1 C7 C6 C5 120.000 3.000
LY1 HC61 C6 C5 120.000 3.000
LY1 C6 C5 HC51 120.000 3.000
LY1 C6 C5 C4A 120.000 3.000
LY1 HC51 C5 C4A 120.000 3.000
LY1 C8 C8A C1 120.000 3.000
LY1 C8 C8A C4A 120.000 3.000
LY1 C1 C8A C4A 120.000 3.000
LY1 C8A C1 HC12 109.470 3.000
LY1 C8A C1 HC11 109.470 3.000
LY1 C8A C1 N1 109.500 3.000
LY1 HC12 C1 HC11 107.900 3.000
LY1 HC12 C1 N1 109.470 3.000
LY1 HC11 C1 N1 109.470 3.000
LY1 C8A C4A C4 120.000 3.000
LY1 C8A C4A C5 120.000 3.000
LY1 C4 C4A C5 120.000 3.000
LY1 C4A C4 HC41 109.470 3.000
LY1 C4A C4 HC42 109.470 3.000
LY1 C4A C4 C3 109.470 3.000
LY1 HC41 C4 HC42 107.900 3.000
LY1 HC41 C4 C3 109.470 3.000
LY1 HC42 C4 C3 109.470 3.000
LY1 C4 C3 HC31 109.470 3.000
LY1 C4 C3 HC32 109.470 3.000
LY1 C4 C3 C2 111.000 3.000
LY1 HC31 C3 HC32 107.900 3.000
LY1 HC31 C3 C2 109.470 3.000
LY1 HC32 C3 C2 109.470 3.000
LY1 C3 C2 HC21 109.470 3.000
LY1 C3 C2 HC22 109.470 3.000
LY1 C3 C2 N1 112.000 3.000
LY1 HC21 C2 HC22 107.900 3.000
LY1 HC21 C2 N1 109.470 3.000
LY1 HC22 C2 N1 109.470 3.000
LY1 C2 N1 HN11 118.500 3.000
LY1 C2 N1 C1 120.000 3.000
LY1 HN11 N1 C1 118.500 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
LY1 CONST_1 CL2 C8 C7 C6 180.000 0.000 0
LY1 CONST_2 C8 C7 C6 C5 0.000 0.000 0
LY1 CONST_3 C7 C6 C5 C4A 0.000 0.000 0
LY1 CONST_4 CL2 C8 C8A C4A 180.000 0.000 0
LY1 var_1 C8 C8A C1 N1 -150.037 20.000 2
LY1 var_2 C8A C1 N1 C2 -93.600 20.000 3
LY1 CONST_5 C8 C8A C4A C4 180.000 0.000 0
LY1 CONST_6 C8A C4A C5 C6 0.000 0.000 0
LY1 var_3 C8A C4A C4 C3 48.736 20.000 2
LY1 var_4 C4A C4 C3 C2 -92.492 20.000 3
LY1 var_5 C4 C3 C2 N1 33.264 20.000 3
LY1 var_6 C3 C2 N1 C1 62.648 20.000 3
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
LY1 plan-1 N1 0.020
LY1 plan-1 C1 0.020
LY1 plan-1 C2 0.020
LY1 plan-1 HN11 0.020
LY1 plan-2 C4A 0.020
LY1 plan-2 C4 0.020
LY1 plan-2 C5 0.020
LY1 plan-2 C8A 0.020
LY1 plan-2 C6 0.020
LY1 plan-2 C7 0.020
LY1 plan-2 C8 0.020
LY1 plan-2 HC51 0.020
LY1 plan-2 HC61 0.020
LY1 plan-2 CL1 0.020
LY1 plan-2 CL2 0.020
LY1 plan-2 C1 0.020
# ------------------------------------------------------
|
