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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
KSS KSS '7-(3,4-dimethoxyphenyl)-5-(ethylsulf' non-polymer 39 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KSS
#
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
KSS C36 C CH3 0.000 0.000 0.000 0.000
KSS H36 H H 0.000 1.059 0.036 -0.001
KSS H36A H H 0.000 -0.335 -0.509 0.867
KSS H36B H H 0.000 -0.336 -0.514 -0.863
KSS O31 O O2 0.000 -0.522 1.330 -0.004
KSS C25 C CR6 0.000 -1.876 1.461 -0.004
KSS C24 C CR6 0.000 -2.454 2.729 -0.008
KSS O30 O O2 0.000 -1.662 3.834 -0.013
KSS C32 C CH3 0.000 -2.320 5.103 -0.018
KSS H32B H H 0.000 -2.926 5.191 0.847
KSS H32A H H 0.000 -1.596 5.877 -0.021
KSS H32 H H 0.000 -2.926 5.184 -0.882
KSS C23 C CR16 0.000 -3.833 2.865 -0.008
KSS H23 H H 0.000 -4.279 3.852 -0.012
KSS C22 C CR16 0.000 -4.640 1.746 -0.005
KSS H22 H H 0.000 -5.718 1.855 -0.005
KSS C26 C CR16 0.000 -2.679 0.336 0.006
KSS H26 H H 0.000 -2.232 -0.650 0.019
KSS C21 C CR6 0.000 -4.069 0.474 0.000
KSS C7 C CR6 0.000 -4.934 -0.728 0.003
KSS N8 N NRD6 0.000 -4.379 -1.952 0.007
KSS C9 C CR6 0.000 -5.112 -3.042 0.006
KSS S12 S S2 0.000 -4.322 -4.616 0.012
KSS C13 C CH2 0.000 -2.588 -4.097 0.003
KSS H13 H H 0.000 -2.385 -3.494 0.891
KSS H13A H H 0.000 -2.391 -3.504 -0.892
KSS C14 C CH3 0.000 -1.685 -5.333 0.007
KSS H14B H H 0.000 -0.668 -5.033 0.002
KSS H14A H H 0.000 -1.875 -5.912 0.875
KSS H14 H H 0.000 -1.880 -5.921 -0.854
KSS N2 N NR56 0.000 -6.477 -2.975 0.010
KSS C6 C CR16 0.000 -6.308 -0.588 0.002
KSS H6 H H 0.000 -6.765 0.394 -0.001
KSS C1 C CR56 0.000 -7.103 -1.751 0.006
KSS N5 N NRD5 0.000 -8.409 -1.957 0.011
KSS C4 C CR15 0.000 -8.646 -3.273 0.020
KSS H4 H H 0.000 -9.624 -3.738 0.026
KSS C3 C CR15 0.000 -7.466 -3.927 0.019
KSS H3 H H 0.000 -7.325 -5.000 0.024
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
KSS C36 n/a O31 START
KSS H36 C36 . .
KSS H36A C36 . .
KSS H36B C36 . .
KSS O31 C36 C25 .
KSS C25 O31 C26 .
KSS C24 C25 C23 .
KSS O30 C24 C32 .
KSS C32 O30 H32 .
KSS H32B C32 . .
KSS H32A C32 . .
KSS H32 C32 . .
KSS C23 C24 C22 .
KSS H23 C23 . .
KSS C22 C23 H22 .
KSS H22 C22 . .
KSS C26 C25 C21 .
KSS H26 C26 . .
KSS C21 C26 C7 .
KSS C7 C21 C6 .
KSS N8 C7 C9 .
KSS C9 N8 N2 .
KSS S12 C9 C13 .
KSS C13 S12 C14 .
KSS H13 C13 . .
KSS H13A C13 . .
KSS C14 C13 H14 .
KSS H14B C14 . .
KSS H14A C14 . .
KSS H14 C14 . .
KSS N2 C9 . .
KSS C6 C7 C1 .
KSS H6 C6 . .
KSS C1 C6 N5 .
KSS N5 C1 C4 .
KSS C4 N5 C3 .
KSS H4 C4 . .
KSS C3 C4 H3 .
KSS H3 C3 . END
KSS C1 N2 . ADD
KSS N2 C3 . ADD
KSS C21 C22 . 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
KSS C1 N2 single 1.337 0.020
KSS N5 C1 double 1.350 0.020
KSS C1 C6 single 1.390 0.020
KSS N2 C3 single 1.337 0.020
KSS N2 C9 single 1.337 0.020
KSS C3 C4 double 1.380 0.020
KSS C4 N5 single 1.350 0.020
KSS C6 C7 double 1.390 0.020
KSS N8 C7 single 1.350 0.020
KSS C7 C21 single 1.487 0.020
KSS C9 N8 double 1.350 0.020
KSS S12 C9 single 1.695 0.020
KSS C13 S12 single 1.762 0.020
KSS C14 C13 single 1.513 0.020
KSS C21 C22 double 1.390 0.020
KSS C21 C26 single 1.390 0.020
KSS C22 C23 single 1.390 0.020
KSS C23 C24 double 1.390 0.020
KSS C24 C25 single 1.487 0.020
KSS O30 C24 single 1.370 0.020
KSS C26 C25 double 1.390 0.020
KSS C25 O31 single 1.370 0.020
KSS C32 O30 single 1.426 0.020
KSS O31 C36 single 1.426 0.020
KSS H3 C3 single 1.083 0.020
KSS H4 C4 single 1.083 0.020
KSS H6 C6 single 1.083 0.020
KSS H13 C13 single 1.092 0.020
KSS H13A C13 single 1.092 0.020
KSS H14 C14 single 1.059 0.020
KSS H14A C14 single 1.059 0.020
KSS H14B C14 single 1.059 0.020
KSS H22 C22 single 1.083 0.020
KSS H23 C23 single 1.083 0.020
KSS H26 C26 single 1.083 0.020
KSS H32 C32 single 1.059 0.020
KSS H32A C32 single 1.059 0.020
KSS H32B C32 single 1.059 0.020
KSS H36 C36 single 1.059 0.020
KSS H36A C36 single 1.059 0.020
KSS H36B C36 single 1.059 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
KSS H36 C36 H36A 109.470 3.000
KSS H36 C36 H36B 109.470 3.000
KSS H36A C36 H36B 109.470 3.000
KSS H36 C36 O31 109.470 3.000
KSS H36A C36 O31 109.470 3.000
KSS H36B C36 O31 109.470 3.000
KSS C36 O31 C25 120.000 3.000
KSS O31 C25 C24 120.000 3.000
KSS O31 C25 C26 120.000 3.000
KSS C24 C25 C26 120.000 3.000
KSS C25 C24 O30 120.000 3.000
KSS C25 C24 C23 120.000 3.000
KSS O30 C24 C23 120.000 3.000
KSS C24 O30 C32 120.000 3.000
KSS O30 C32 H32B 109.470 3.000
KSS O30 C32 H32A 109.470 3.000
KSS O30 C32 H32 109.470 3.000
KSS H32B C32 H32A 109.470 3.000
KSS H32B C32 H32 109.470 3.000
KSS H32A C32 H32 109.470 3.000
KSS C24 C23 H23 120.000 3.000
KSS C24 C23 C22 120.000 3.000
KSS H23 C23 C22 120.000 3.000
KSS C23 C22 H22 120.000 3.000
KSS C23 C22 C21 120.000 3.000
KSS H22 C22 C21 120.000 3.000
KSS C25 C26 H26 120.000 3.000
KSS C25 C26 C21 120.000 3.000
KSS H26 C26 C21 120.000 3.000
KSS C26 C21 C7 120.000 3.000
KSS C26 C21 C22 120.000 3.000
KSS C7 C21 C22 120.000 3.000
KSS C21 C7 N8 120.000 3.000
KSS C21 C7 C6 120.000 3.000
KSS N8 C7 C6 120.000 3.000
KSS C7 N8 C9 120.000 3.000
KSS N8 C9 S12 120.000 3.000
KSS N8 C9 N2 120.000 3.000
KSS S12 C9 N2 120.000 3.000
KSS C9 S12 C13 99.999 3.000
KSS S12 C13 H13 109.500 3.000
KSS S12 C13 H13A 109.500 3.000
KSS S12 C13 C14 109.500 3.000
KSS H13 C13 H13A 107.900 3.000
KSS H13 C13 C14 109.470 3.000
KSS H13A C13 C14 109.470 3.000
KSS C13 C14 H14B 109.470 3.000
KSS C13 C14 H14A 109.470 3.000
KSS C13 C14 H14 109.470 3.000
KSS H14B C14 H14A 109.470 3.000
KSS H14B C14 H14 109.470 3.000
KSS H14A C14 H14 109.470 3.000
KSS C9 N2 C1 120.000 3.000
KSS C9 N2 C3 132.000 3.000
KSS C1 N2 C3 108.000 3.000
KSS C7 C6 H6 120.000 3.000
KSS C7 C6 C1 120.000 3.000
KSS H6 C6 C1 120.000 3.000
KSS C6 C1 N5 132.000 3.000
KSS C6 C1 N2 120.000 3.000
KSS N5 C1 N2 108.000 3.000
KSS C1 N5 C4 108.000 3.000
KSS N5 C4 H4 126.000 3.000
KSS N5 C4 C3 108.000 3.000
KSS H4 C4 C3 126.000 3.000
KSS C4 C3 H3 126.000 3.000
KSS C4 C3 N2 108.000 3.000
KSS H3 C3 N2 108.000 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
KSS var_1 H36B C36 O31 C25 60.026 20.000 1
KSS var_2 C36 O31 C25 C26 0.243 20.000 1
KSS CONST_1 O31 C25 C24 C23 180.000 0.000 0
KSS var_3 C25 C24 O30 C32 179.957 20.000 1
KSS var_4 C24 O30 C32 H32 -59.979 20.000 1
KSS CONST_2 C25 C24 C23 C22 0.000 0.000 0
KSS CONST_3 C24 C23 C22 C21 0.000 0.000 0
KSS CONST_4 O31 C25 C26 C21 180.000 0.000 0
KSS CONST_5 C25 C26 C21 C7 180.000 0.000 0
KSS CONST_6 C26 C21 C22 C23 0.000 0.000 0
KSS CONST_7 C26 C21 C7 C6 180.000 0.000 0
KSS CONST_8 C21 C7 N8 C9 180.000 0.000 0
KSS CONST_9 C7 N8 C9 N2 0.000 0.000 0
KSS var_5 N8 C9 S12 C13 -0.433 20.000 1
KSS var_6 C9 S12 C13 C14 179.992 20.000 1
KSS var_7 S12 C13 C14 H14 60.023 20.000 3
KSS CONST_10 N8 C9 N2 C1 0.000 0.000 0
KSS CONST_11 C9 N2 C3 C4 180.000 0.000 0
KSS CONST_12 C21 C7 C6 C1 180.000 0.000 0
KSS CONST_13 C7 C6 C1 N5 180.000 0.000 0
KSS CONST_14 C6 C1 N2 C9 0.000 0.000 0
KSS CONST_15 C6 C1 N5 C4 180.000 0.000 0
KSS CONST_16 C1 N5 C4 C3 0.000 0.000 0
KSS CONST_17 N5 C4 C3 N2 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
KSS plan-1 C1 0.020
KSS plan-1 N2 0.020
KSS plan-1 N5 0.020
KSS plan-1 C6 0.020
KSS plan-1 C7 0.020
KSS plan-1 N8 0.020
KSS plan-1 C9 0.020
KSS plan-1 C3 0.020
KSS plan-1 C4 0.020
KSS plan-1 H3 0.020
KSS plan-1 H4 0.020
KSS plan-1 H6 0.020
KSS plan-1 C21 0.020
KSS plan-1 S12 0.020
KSS plan-2 C21 0.020
KSS plan-2 C7 0.020
KSS plan-2 C22 0.020
KSS plan-2 C26 0.020
KSS plan-2 C23 0.020
KSS plan-2 C24 0.020
KSS plan-2 C25 0.020
KSS plan-2 H22 0.020
KSS plan-2 H23 0.020
KSS plan-2 O30 0.020
KSS plan-2 O31 0.020
KSS plan-2 H26 0.020
# ------------------------------------------------------
|
