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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
KLS KLS '1-METHYL-3-(N-PHENYLCARBAMIMIDOYL)UR' non-polymer 26 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KLS
#
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
KLS OAJ O O 0.000 0.000 0.000 0.000
KLS CAK C C 0.000 -0.946 -0.752 0.130
KLS NAL N NH1 0.000 -0.739 -2.072 0.306
KLS HAL H H 0.000 -1.525 -2.697 0.415
KLS CAM C CH3 0.000 0.628 -2.600 0.340
KLS HAM3 H H 0.000 1.115 -2.386 -0.577
KLS HAM2 H H 0.000 1.165 -2.150 1.135
KLS HAM1 H H 0.000 0.601 -3.650 0.485
KLS NAN N NH1 0.000 -2.203 -0.265 0.098
KLS HAN H H 0.000 -2.989 -0.890 0.206
KLS CAB C C 0.000 -2.416 1.087 -0.081
KLS NAA N N 0.000 -1.402 1.893 -0.220
KLS HAA H H 0.000 -1.536 2.837 -0.346
KLS NAC N NH1 0.000 -3.698 1.583 -0.113
KLS HAC H H 0.000 -3.853 2.581 -0.157
KLS CAD C CR6 0.000 -4.788 0.707 -0.085
KLS CAI C CR16 0.000 -4.754 -0.469 -0.822
KLS HAI H H 0.000 -3.885 -0.707 -1.423
KLS CAH C CR16 0.000 -5.829 -1.335 -0.788
KLS HAH H H 0.000 -5.799 -2.258 -1.356
KLS CAG C CR16 0.000 -6.945 -1.026 -0.030
KLS HAG H H 0.000 -7.789 -1.704 -0.008
KLS CAF C CR16 0.000 -6.983 0.148 0.700
KLS HAF H H 0.000 -7.857 0.388 1.293
KLS CAE C CR16 0.000 -5.909 1.015 0.674
KLS HAE H H 0.000 -5.941 1.934 1.246
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
KLS OAJ n/a CAK START
KLS CAK OAJ NAN .
KLS NAL CAK CAM .
KLS HAL NAL . .
KLS CAM NAL HAM1 .
KLS HAM3 CAM . .
KLS HAM2 CAM . .
KLS HAM1 CAM . .
KLS NAN CAK CAB .
KLS HAN NAN . .
KLS CAB NAN NAC .
KLS NAA CAB HAA .
KLS HAA NAA . .
KLS NAC CAB CAD .
KLS HAC NAC . .
KLS CAD NAC CAI .
KLS CAI CAD CAH .
KLS HAI CAI . .
KLS CAH CAI CAG .
KLS HAH CAH . .
KLS CAG CAH CAF .
KLS HAG CAG . .
KLS CAF CAG CAE .
KLS HAF CAF . .
KLS CAE CAF HAE .
KLS HAE CAE . END
KLS CAD CAE . 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
KLS CAM NAL single 1.450 0.020
KLS NAL CAK single 1.330 0.020
KLS CAK OAJ double 1.220 0.020
KLS NAN CAK single 1.330 0.020
KLS CAB NAN single 1.330 0.020
KLS NAA CAB double 1.260 0.020
KLS NAC CAB single 1.330 0.020
KLS CAD NAC single 1.350 0.020
KLS CAD CAE single 1.390 0.020
KLS CAI CAD double 1.390 0.020
KLS CAE CAF double 1.390 0.020
KLS CAF CAG single 1.390 0.020
KLS CAG CAH double 1.390 0.020
KLS CAH CAI single 1.390 0.020
KLS HAM1 CAM single 1.059 0.020
KLS HAM2 CAM single 1.059 0.020
KLS HAM3 CAM single 1.059 0.020
KLS HAL NAL single 1.010 0.020
KLS HAN NAN single 1.010 0.020
KLS HAA NAA single 0.954 0.020
KLS HAC NAC single 1.010 0.020
KLS HAE CAE single 1.083 0.020
KLS HAI CAI single 1.083 0.020
KLS HAF CAF single 1.083 0.020
KLS HAG CAG single 1.083 0.020
KLS HAH CAH 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
KLS OAJ CAK NAL 123.000 3.000
KLS OAJ CAK NAN 123.000 3.000
KLS NAL CAK NAN 120.000 3.000
KLS CAK NAL HAL 120.000 3.000
KLS CAK NAL CAM 121.500 3.000
KLS HAL NAL CAM 118.500 3.000
KLS NAL CAM HAM3 109.470 3.000
KLS NAL CAM HAM2 109.470 3.000
KLS NAL CAM HAM1 109.470 3.000
KLS HAM3 CAM HAM2 109.470 3.000
KLS HAM3 CAM HAM1 109.470 3.000
KLS HAM2 CAM HAM1 109.470 3.000
KLS CAK NAN HAN 120.000 3.000
KLS CAK NAN CAB 120.000 3.000
KLS HAN NAN CAB 120.000 3.000
KLS NAN CAB NAA 120.000 3.000
KLS NAN CAB NAC 120.000 3.000
KLS NAA CAB NAC 120.000 3.000
KLS CAB NAA HAA 120.000 3.000
KLS CAB NAC HAC 120.000 3.000
KLS CAB NAC CAD 120.000 3.000
KLS HAC NAC CAD 120.000 3.000
KLS NAC CAD CAI 120.000 3.000
KLS NAC CAD CAE 120.000 3.000
KLS CAI CAD CAE 120.000 3.000
KLS CAD CAI HAI 120.000 3.000
KLS CAD CAI CAH 120.000 3.000
KLS HAI CAI CAH 120.000 3.000
KLS CAI CAH HAH 120.000 3.000
KLS CAI CAH CAG 120.000 3.000
KLS HAH CAH CAG 120.000 3.000
KLS CAH CAG HAG 120.000 3.000
KLS CAH CAG CAF 120.000 3.000
KLS HAG CAG CAF 120.000 3.000
KLS CAG CAF HAF 120.000 3.000
KLS CAG CAF CAE 120.000 3.000
KLS HAF CAF CAE 120.000 3.000
KLS CAF CAE HAE 120.000 3.000
KLS CAF CAE CAD 120.000 3.000
KLS HAE CAE CAD 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
KLS CONST_1 OAJ CAK NAL CAM 0.000 0.000 0
KLS var_1 CAK NAL CAM HAM1 -179.996 20.000 1
KLS CONST_2 OAJ CAK NAN CAB 0.000 0.000 0
KLS CONST_3 CAK NAN CAB NAC 180.000 0.000 0
KLS CONST_4 NAN CAB NAA HAA 180.000 0.000 0
KLS CONST_5 NAN CAB NAC CAD 0.000 0.000 0
KLS var_2 CAB NAC CAD CAI -40.885 20.000 1
KLS CONST_6 NAC CAD CAE CAF 180.000 0.000 0
KLS CONST_7 NAC CAD CAI CAH 180.000 0.000 0
KLS CONST_8 CAD CAI CAH CAG 0.000 0.000 0
KLS CONST_9 CAI CAH CAG CAF 0.000 0.000 0
KLS CONST_10 CAH CAG CAF CAE 0.000 0.000 0
KLS CONST_11 CAG CAF CAE CAD 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
KLS plan-1 NAL 0.020
KLS plan-1 CAM 0.020
KLS plan-1 CAK 0.020
KLS plan-1 HAL 0.020
KLS plan-2 CAK 0.020
KLS plan-2 NAL 0.020
KLS plan-2 OAJ 0.020
KLS plan-2 NAN 0.020
KLS plan-2 HAL 0.020
KLS plan-2 HAN 0.020
KLS plan-3 NAN 0.020
KLS plan-3 CAK 0.020
KLS plan-3 CAB 0.020
KLS plan-3 HAN 0.020
KLS plan-4 CAB 0.020
KLS plan-4 NAN 0.020
KLS plan-4 NAA 0.020
KLS plan-4 NAC 0.020
KLS plan-4 HAA 0.020
KLS plan-4 HAN 0.020
KLS plan-4 HAC 0.020
KLS plan-5 NAC 0.020
KLS plan-5 CAB 0.020
KLS plan-5 CAD 0.020
KLS plan-5 HAC 0.020
KLS plan-6 CAD 0.020
KLS plan-6 NAC 0.020
KLS plan-6 CAE 0.020
KLS plan-6 CAI 0.020
KLS plan-6 CAF 0.020
KLS plan-6 CAG 0.020
KLS plan-6 CAH 0.020
KLS plan-6 HAE 0.020
KLS plan-6 HAF 0.020
KLS plan-6 HAG 0.020
KLS plan-6 HAH 0.020
KLS plan-6 HAI 0.020
KLS plan-6 HAC 0.020
# ------------------------------------------------------
|
