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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
KPC KPC '(2-[2-KETOPROPYLTHIO]ETHANESULFONATE' non-polymer 21 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KPC
#
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
KPC OAB O OS 0.000 0.000 0.000 0.000
KPC SAE S ST 0.000 -0.637 -1.083 0.662
KPC OAD O OS 0.000 -0.929 -2.306 -0.001
KPC OAL O OH1 0.000 0.396 -1.500 1.698
KPC HAL1 H H 0.000 1.231 -1.836 1.391
KPC CAF C CH2 0.000 -2.034 -0.521 1.672
KPC HAF1 H H 0.000 -1.713 0.311 2.303
KPC HAF2 H H 0.000 -2.379 -1.342 2.303
KPC CAG C CH2 0.000 -3.173 -0.062 0.761
KPC HAG1 H H 0.000 -3.490 -0.895 0.130
KPC HAG2 H H 0.000 -2.824 0.759 0.130
KPC SAH S S2 0.000 -4.569 0.501 1.771
KPC CAI C CH2 0.000 -5.734 0.970 0.464
KPC HAI1 H H 0.000 -5.956 0.099 -0.155
KPC HAI2 H H 0.000 -5.290 1.752 -0.155
KPC CAJ C C 0.000 -7.007 1.483 1.087
KPC OAC O O 0.000 -7.116 1.527 2.288
KPC CAK C CH3 0.000 -8.144 1.941 0.211
KPC HAK3 H H 0.000 -7.820 2.743 -0.402
KPC HAK2 H H 0.000 -8.466 1.138 -0.402
KPC HAK1 H H 0.000 -8.951 2.266 0.817
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
KPC OAB n/a SAE START
KPC SAE OAB CAF .
KPC OAD SAE . .
KPC OAL SAE HAL1 .
KPC HAL1 OAL . .
KPC CAF SAE CAG .
KPC HAF1 CAF . .
KPC HAF2 CAF . .
KPC CAG CAF SAH .
KPC HAG1 CAG . .
KPC HAG2 CAG . .
KPC SAH CAG CAI .
KPC CAI SAH CAJ .
KPC HAI1 CAI . .
KPC HAI2 CAI . .
KPC CAJ CAI CAK .
KPC OAC CAJ . .
KPC CAK CAJ HAK1 .
KPC HAK3 CAK . .
KPC HAK2 CAK . .
KPC HAK1 CAK . 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
KPC CAK CAJ single 1.500 0.020
KPC HAK1 CAK single 1.059 0.020
KPC HAK2 CAK single 1.059 0.020
KPC HAK3 CAK single 1.059 0.020
KPC OAC CAJ double 1.220 0.020
KPC CAJ CAI single 1.510 0.020
KPC CAI SAH single 1.762 0.020
KPC HAI1 CAI single 1.092 0.020
KPC HAI2 CAI single 1.092 0.020
KPC SAH CAG single 1.762 0.020
KPC CAG CAF single 1.524 0.020
KPC HAG1 CAG single 1.092 0.020
KPC HAG2 CAG single 1.092 0.020
KPC CAF SAE single 1.662 0.020
KPC HAF1 CAF single 1.092 0.020
KPC HAF2 CAF single 1.092 0.020
KPC OAD SAE double 1.436 0.020
KPC OAL SAE single 1.635 0.020
KPC SAE OAB double 1.436 0.020
KPC HAL1 OAL single 0.967 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
KPC OAB SAE OAD 109.500 3.000
KPC OAB SAE OAL 109.500 3.000
KPC OAB SAE CAF 109.500 3.000
KPC OAD SAE OAL 109.500 3.000
KPC OAD SAE CAF 109.500 3.000
KPC OAL SAE CAF 109.500 3.000
KPC SAE OAL HAL1 120.000 3.000
KPC SAE CAF HAF1 109.500 3.000
KPC SAE CAF HAF2 109.500 3.000
KPC SAE CAF CAG 109.500 3.000
KPC HAF1 CAF HAF2 107.900 3.000
KPC HAF1 CAF CAG 109.470 3.000
KPC HAF2 CAF CAG 109.470 3.000
KPC CAF CAG HAG1 109.470 3.000
KPC CAF CAG HAG2 109.470 3.000
KPC CAF CAG SAH 109.500 3.000
KPC HAG1 CAG HAG2 107.900 3.000
KPC HAG1 CAG SAH 109.500 3.000
KPC HAG2 CAG SAH 109.500 3.000
KPC CAG SAH CAI 100.030 3.000
KPC SAH CAI HAI1 109.500 3.000
KPC SAH CAI HAI2 109.500 3.000
KPC SAH CAI CAJ 109.500 3.000
KPC HAI1 CAI HAI2 107.900 3.000
KPC HAI1 CAI CAJ 109.470 3.000
KPC HAI2 CAI CAJ 109.470 3.000
KPC CAI CAJ OAC 120.500 3.000
KPC CAI CAJ CAK 120.000 3.000
KPC OAC CAJ CAK 123.000 3.000
KPC CAJ CAK HAK3 109.470 3.000
KPC CAJ CAK HAK2 109.470 3.000
KPC CAJ CAK HAK1 109.470 3.000
KPC HAK3 CAK HAK2 109.470 3.000
KPC HAK3 CAK HAK1 109.470 3.000
KPC HAK2 CAK HAK1 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
KPC var_1 OAB SAE OAL HAL1 -63.813 20.000 1
KPC var_2 OAB SAE CAF CAG 70.256 20.000 1
KPC var_3 SAE CAF CAG SAH 180.000 20.000 3
KPC var_4 CAF CAG SAH CAI 180.000 20.000 1
KPC var_5 CAG SAH CAI CAJ 180.000 20.000 1
KPC var_6 SAH CAI CAJ CAK 180.000 20.000 3
KPC var_7 CAI CAJ CAK HAK1 180.000 20.000 1
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
KPC chir_01 SAE CAF OAD OAL 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
KPC plan-1 CAJ 0.020
KPC plan-1 CAK 0.000
KPC plan-1 OAC 0.000
KPC plan-1 CAI 0.000
# ------------------------------------------------------
|
