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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
DC2 DC2 'N-acetyl-S-[(1S)-1,2-dichloroethyl]-' non-polymer 24 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DC2
#
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
DC2 OXT O OC -0.500 0.000 0.000 0.000
DC2 C2 C C 0.000 -0.965 -0.257 0.754
DC2 O1 O OC -0.500 -0.773 -0.436 1.977
DC2 C4 C CH1 0.000 -2.359 -0.345 0.189
DC2 H4 H H 0.000 -2.398 -1.141 -0.568
DC2 N N NH1 0.000 -3.304 -0.648 1.267
DC2 H2 H H 0.000 -3.799 0.101 1.731
DC2 C6 C C 0.000 -3.514 -1.927 1.639
DC2 C8 C CH3 0.000 -4.486 -2.239 2.748
DC2 H8B H H 0.000 -4.178 -3.119 3.252
DC2 H8A H H 0.000 -4.512 -1.432 3.434
DC2 H8 H H 0.000 -5.453 -2.386 2.341
DC2 O7 O O 0.000 -2.920 -2.825 1.083
DC2 C9 C CH2 0.000 -2.734 0.991 -0.456
DC2 H9 H H 0.000 -2.028 1.217 -1.258
DC2 H9A H H 0.000 -2.693 1.781 0.297
DC2 S10 S S2 0.000 -4.412 0.886 -1.136
DC2 C11 C CH1 0.000 -4.669 2.534 -1.845
DC2 H11 H H 0.000 -5.340 3.112 -1.194
DC2 CL1 CL CL 0.000 -3.085 3.384 -1.980
DC2 C12 C CH2 0.000 -5.296 2.400 -3.235
DC2 H12A H H 0.000 -5.452 3.394 -3.661
DC2 H12 H H 0.000 -6.256 1.886 -3.152
DC2 CL2 CL CL 0.000 -4.194 1.453 -4.301
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
DC2 OXT n/a C2 START
DC2 C2 OXT C4 .
DC2 O1 C2 . .
DC2 C4 C2 C9 .
DC2 H4 C4 . .
DC2 N C4 C6 .
DC2 H2 N . .
DC2 C6 N O7 .
DC2 C8 C6 H8 .
DC2 H8B C8 . .
DC2 H8A C8 . .
DC2 H8 C8 . .
DC2 O7 C6 . .
DC2 C9 C4 S10 .
DC2 H9 C9 . .
DC2 H9A C9 . .
DC2 S10 C9 C11 .
DC2 C11 S10 C12 .
DC2 H11 C11 . .
DC2 CL1 C11 . .
DC2 C12 C11 CL2 .
DC2 H12A C12 . .
DC2 H12 C12 . .
DC2 CL2 C12 . END
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
DC2 O1 C2 deloc 1.250 0.020
DC2 CL1 C11 single 1.790 0.020
DC2 C2 OXT deloc 1.250 0.020
DC2 C4 C2 single 1.500 0.020
DC2 CL2 C12 single 1.790 0.020
DC2 C9 C4 single 1.524 0.020
DC2 N C4 single 1.450 0.020
DC2 H4 C4 single 1.099 0.020
DC2 C6 N single 1.330 0.020
DC2 H2 N single 1.010 0.020
DC2 O7 C6 double 1.220 0.020
DC2 C8 C6 single 1.500 0.020
DC2 H8 C8 single 1.059 0.020
DC2 H8A C8 single 1.059 0.020
DC2 H8B C8 single 1.059 0.020
DC2 S10 C9 single 1.762 0.020
DC2 H9 C9 single 1.092 0.020
DC2 H9A C9 single 1.092 0.020
DC2 C11 S10 single 1.765 0.020
DC2 C12 C11 single 1.524 0.020
DC2 H11 C11 single 1.099 0.020
DC2 H12 C12 single 1.092 0.020
DC2 H12A C12 single 1.092 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
DC2 OXT C2 O1 123.000 3.000
DC2 OXT C2 C4 118.500 3.000
DC2 O1 C2 C4 118.500 3.000
DC2 C2 C4 H4 108.810 3.000
DC2 C2 C4 N 111.600 3.000
DC2 C2 C4 C9 109.470 3.000
DC2 H4 C4 N 108.550 3.000
DC2 H4 C4 C9 108.340 3.000
DC2 N C4 C9 110.000 3.000
DC2 C4 N H2 118.500 3.000
DC2 C4 N C6 121.500 3.000
DC2 H2 N C6 120.000 3.000
DC2 N C6 C8 116.500 3.000
DC2 N C6 O7 123.000 3.000
DC2 C8 C6 O7 123.000 3.000
DC2 C6 C8 H8B 109.470 3.000
DC2 C6 C8 H8A 109.470 3.000
DC2 C6 C8 H8 109.470 3.000
DC2 H8B C8 H8A 109.470 3.000
DC2 H8B C8 H8 109.470 3.000
DC2 H8A C8 H8 109.470 3.000
DC2 C4 C9 H9 109.470 3.000
DC2 C4 C9 H9A 109.470 3.000
DC2 C4 C9 S10 109.500 3.000
DC2 H9 C9 H9A 107.900 3.000
DC2 H9 C9 S10 109.500 3.000
DC2 H9A C9 S10 109.500 3.000
DC2 C9 S10 C11 102.995 3.000
DC2 S10 C11 H11 109.500 3.000
DC2 S10 C11 CL1 109.500 3.000
DC2 S10 C11 C12 109.500 3.000
DC2 H11 C11 CL1 109.470 3.000
DC2 H11 C11 C12 108.340 3.000
DC2 CL1 C11 C12 109.500 3.000
DC2 C11 C12 H12A 109.470 3.000
DC2 C11 C12 H12 109.470 3.000
DC2 C11 C12 CL2 109.500 3.000
DC2 H12A C12 H12 107.900 3.000
DC2 H12A C12 CL2 109.500 3.000
DC2 H12 C12 CL2 109.500 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
DC2 var_1 OXT C2 C4 C9 -59.779 20.000 3
DC2 var_2 C2 C4 N C6 -85.033 20.000 3
DC2 CONST_1 C4 N C6 O7 0.000 0.000 0
DC2 var_3 N C6 C8 H8 90.030 20.000 1
DC2 var_4 C2 C4 C9 S10 -179.976 20.000 3
DC2 var_5 C4 C9 S10 C11 -179.961 20.000 1
DC2 var_6 C9 S10 C11 C12 135.027 20.000 1
DC2 var_7 S10 C11 C12 CL2 -60.053 20.000 3
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
DC2 chir_01 C4 C2 N C9 negativ
DC2 chir_02 C11 CL1 S10 C12 positiv
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
DC2 plan-1 C2 0.020
DC2 plan-1 O1 0.020
DC2 plan-1 C4 0.020
DC2 plan-1 OXT 0.020
DC2 plan-2 N 0.020
DC2 plan-2 C4 0.020
DC2 plan-2 C6 0.020
DC2 plan-2 H2 0.020
DC2 plan-3 C6 0.020
DC2 plan-3 N 0.020
DC2 plan-3 O7 0.020
DC2 plan-3 C8 0.020
DC2 plan-3 H2 0.020
# ------------------------------------------------------
|
