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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
KSM KSM 'N-(2-chloro-6-methylphenyl)-8-[(3S)-' non-polymer 52 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KSM
#
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
KSM CL24 CL CL 0.000 0.000 0.000 0.000
KSM C12 C CR6 0.000 -0.352 0.703 1.547
KSM C11 C CR6 0.000 -1.244 0.076 2.410
KSM C16 C CR6 0.000 -1.519 0.639 3.650
KSM C20 C CH3 0.000 -2.479 -0.042 4.591
KSM H20B H H 0.000 -2.445 -1.089 4.435
KSM H20A H H 0.000 -2.207 0.176 5.591
KSM H20 H H 0.000 -3.462 0.310 4.408
KSM C15 C CR16 0.000 -0.914 1.825 4.017
KSM H15 H H 0.000 -1.131 2.267 4.982
KSM C14 C CR16 0.000 -0.031 2.449 3.155
KSM H14 H H 0.000 0.442 3.379 3.446
KSM C13 C CR16 0.000 0.249 1.890 1.922
KSM H13 H H 0.000 0.941 2.382 1.250
KSM N10 N NH1 0.000 -1.860 -1.121 2.033
KSM HN10 H H 0.000 -1.422 -2.005 2.251
KSM C9 C CR6 0.000 -3.069 -1.096 1.360
KSM N8 N NRD6 0.000 -3.627 0.053 1.051
KSM C7 C CR66 0.000 -4.815 0.111 0.391
KSM C6 C CR66 0.000 -5.488 -1.064 0.016
KSM N3 N NR56 0.000 -4.939 -2.303 0.326
KSM C2 C CR15 0.000 -5.322 -3.575 0.120
KSM H2 H H 0.000 -6.230 -3.882 -0.383
KSM N1 N NRD5 0.000 -4.424 -4.384 0.623
KSM C5 C CR15 0.000 -3.433 -3.676 1.171
KSM H5 H H 0.000 -2.555 -4.077 1.662
KSM C4 C CR56 0.000 -3.731 -2.348 0.999
KSM C26 C CR16 0.000 -6.698 -0.983 -0.655
KSM H26 H H 0.000 -7.219 -1.887 -0.944
KSM C29 C CR6 0.000 -7.242 0.257 -0.958
KSM C28 C CR16 0.000 -6.577 1.422 -0.587
KSM H28 H H 0.000 -7.008 2.387 -0.826
KSM C27 C CR16 0.000 -5.376 1.355 0.079
KSM H27 H H 0.000 -4.864 2.266 0.363
KSM N30 N NT 0.000 -8.463 0.335 -1.635
KSM C31 C CH2 0.000 -8.857 1.735 -1.848
KSM H31 H H 0.000 -8.068 2.257 -2.393
KSM H31A H H 0.000 -9.014 2.220 -0.883
KSM C32 C CH1 0.000 -10.153 1.778 -2.660
KSM H32 H H 0.000 -9.987 1.314 -3.642
KSM C43 C CH3 0.000 -10.589 3.233 -2.849
KSM H43B H H 0.000 -9.833 3.765 -3.367
KSM H43A H H 0.000 -11.488 3.264 -3.408
KSM H43 H H 0.000 -10.748 3.681 -1.902
KSM N33 N NH1 0.000 -11.203 1.042 -1.941
KSM HN33 H H 0.000 -12.078 1.444 -1.635
KSM C34 C CH2 0.000 -10.809 -0.357 -1.728
KSM H34 H H 0.000 -10.652 -0.843 -2.693
KSM H34A H H 0.000 -11.599 -0.879 -1.183
KSM C35 C CH2 0.000 -9.512 -0.401 -0.916
KSM H35A H H 0.000 -9.202 -1.439 -0.780
KSM H35 H H 0.000 -9.677 0.059 0.060
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
KSM CL24 n/a C12 START
KSM C12 CL24 C11 .
KSM C11 C12 N10 .
KSM C16 C11 C15 .
KSM C20 C16 H20 .
KSM H20B C20 . .
KSM H20A C20 . .
KSM H20 C20 . .
KSM C15 C16 C14 .
KSM H15 C15 . .
KSM C14 C15 C13 .
KSM H14 C14 . .
KSM C13 C14 H13 .
KSM H13 C13 . .
KSM N10 C11 C9 .
KSM HN10 N10 . .
KSM C9 N10 N8 .
KSM N8 C9 C7 .
KSM C7 N8 C6 .
KSM C6 C7 C26 .
KSM N3 C6 C4 .
KSM C2 N3 N1 .
KSM H2 C2 . .
KSM N1 C2 C5 .
KSM C5 N1 H5 .
KSM H5 C5 . .
KSM C4 N3 . .
KSM C26 C6 C29 .
KSM H26 C26 . .
KSM C29 C26 N30 .
KSM C28 C29 C27 .
KSM H28 C28 . .
KSM C27 C28 H27 .
KSM H27 C27 . .
KSM N30 C29 C31 .
KSM C31 N30 C32 .
KSM H31 C31 . .
KSM H31A C31 . .
KSM C32 C31 N33 .
KSM H32 C32 . .
KSM C43 C32 H43 .
KSM H43B C43 . .
KSM H43A C43 . .
KSM H43 C43 . .
KSM N33 C32 C34 .
KSM HN33 N33 . .
KSM C34 N33 C35 .
KSM H34 C34 . .
KSM H34A C34 . .
KSM C35 C34 H35 .
KSM H35A C35 . .
KSM H35 C35 . END
KSM C12 C13 . ADD
KSM C9 C4 . ADD
KSM C4 C5 . ADD
KSM C7 C27 . ADD
KSM N30 C35 . 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
KSM C12 CL24 single 1.795 0.020
KSM C12 C13 double 1.390 0.020
KSM C11 C12 single 1.487 0.020
KSM C13 C14 single 1.390 0.020
KSM C14 C15 double 1.390 0.020
KSM C15 C16 single 1.390 0.020
KSM C20 C16 single 1.506 0.020
KSM C16 C11 double 1.487 0.020
KSM N10 C11 single 1.350 0.020
KSM C9 N10 single 1.350 0.020
KSM C9 C4 single 1.490 0.020
KSM N8 C9 double 1.350 0.020
KSM C4 C5 double 1.440 0.020
KSM C4 N3 single 1.337 0.020
KSM C5 N1 single 1.350 0.020
KSM N1 C2 double 1.350 0.020
KSM C7 N8 single 1.350 0.020
KSM C7 C27 double 1.390 0.020
KSM C6 C7 single 1.490 0.020
KSM C27 C28 single 1.390 0.020
KSM C28 C29 double 1.390 0.020
KSM C29 C26 single 1.390 0.020
KSM N30 C29 single 1.405 0.020
KSM C26 C6 double 1.390 0.020
KSM N3 C6 single 1.395 0.020
KSM C2 N3 single 1.337 0.020
KSM N30 C35 single 1.469 0.020
KSM C31 N30 single 1.469 0.020
KSM C35 C34 single 1.524 0.020
KSM C34 N33 single 1.450 0.020
KSM N33 C32 single 1.450 0.020
KSM C43 C32 single 1.524 0.020
KSM C32 C31 single 1.524 0.020
KSM H13 C13 single 1.083 0.020
KSM H14 C14 single 1.083 0.020
KSM H15 C15 single 1.083 0.020
KSM H20 C20 single 1.059 0.020
KSM H20A C20 single 1.059 0.020
KSM H20B C20 single 1.059 0.020
KSM HN10 N10 single 1.010 0.020
KSM H5 C5 single 1.083 0.020
KSM H27 C27 single 1.083 0.020
KSM H28 C28 single 1.083 0.020
KSM H26 C26 single 1.083 0.020
KSM H2 C2 single 1.083 0.020
KSM H35 C35 single 1.092 0.020
KSM H35A C35 single 1.092 0.020
KSM H34 C34 single 1.092 0.020
KSM H34A C34 single 1.092 0.020
KSM HN33 N33 single 1.010 0.020
KSM H32 C32 single 1.099 0.020
KSM H43 C43 single 1.059 0.020
KSM H43A C43 single 1.059 0.020
KSM H43B C43 single 1.059 0.020
KSM H31 C31 single 1.092 0.020
KSM H31A C31 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
KSM CL24 C12 C11 120.000 3.000
KSM CL24 C12 C13 120.000 3.000
KSM C11 C12 C13 120.000 3.000
KSM C12 C11 C16 120.000 3.000
KSM C12 C11 N10 120.000 3.000
KSM C16 C11 N10 120.000 3.000
KSM C11 C16 C20 120.000 3.000
KSM C11 C16 C15 120.000 3.000
KSM C20 C16 C15 120.000 3.000
KSM C16 C20 H20B 109.470 3.000
KSM C16 C20 H20A 109.470 3.000
KSM C16 C20 H20 109.470 3.000
KSM H20B C20 H20A 109.470 3.000
KSM H20B C20 H20 109.470 3.000
KSM H20A C20 H20 109.470 3.000
KSM C16 C15 H15 120.000 3.000
KSM C16 C15 C14 120.000 3.000
KSM H15 C15 C14 120.000 3.000
KSM C15 C14 H14 120.000 3.000
KSM C15 C14 C13 120.000 3.000
KSM H14 C14 C13 120.000 3.000
KSM C14 C13 H13 120.000 3.000
KSM C14 C13 C12 120.000 3.000
KSM H13 C13 C12 120.000 3.000
KSM C11 N10 HN10 120.000 3.000
KSM C11 N10 C9 120.000 3.000
KSM HN10 N10 C9 120.000 3.000
KSM N10 C9 N8 120.000 3.000
KSM N10 C9 C4 120.000 3.000
KSM N8 C9 C4 120.000 3.000
KSM C9 N8 C7 120.000 3.000
KSM N8 C7 C6 120.000 3.000
KSM N8 C7 C27 120.000 3.000
KSM C6 C7 C27 120.000 3.000
KSM C7 C6 N3 120.000 3.000
KSM C7 C6 C26 120.000 3.000
KSM N3 C6 C26 120.000 3.000
KSM C6 N3 C2 120.000 3.000
KSM C6 N3 C4 120.000 3.000
KSM C2 N3 C4 108.000 3.000
KSM N3 C2 H2 108.000 3.000
KSM N3 C2 N1 108.000 3.000
KSM H2 C2 N1 126.000 3.000
KSM C2 N1 C5 108.000 3.000
KSM N1 C5 H5 126.000 3.000
KSM N1 C5 C4 108.000 3.000
KSM H5 C5 C4 108.000 3.000
KSM N3 C4 C9 120.000 3.000
KSM N3 C4 C5 108.000 3.000
KSM C9 C4 C5 132.000 3.000
KSM C6 C26 H26 120.000 3.000
KSM C6 C26 C29 120.000 3.000
KSM H26 C26 C29 120.000 3.000
KSM C26 C29 C28 120.000 3.000
KSM C26 C29 N30 120.000 3.000
KSM C28 C29 N30 120.000 3.000
KSM C29 C28 H28 120.000 3.000
KSM C29 C28 C27 120.000 3.000
KSM H28 C28 C27 120.000 3.000
KSM C28 C27 H27 120.000 3.000
KSM C28 C27 C7 120.000 3.000
KSM H27 C27 C7 120.000 3.000
KSM C29 N30 C31 109.500 3.000
KSM C29 N30 C35 109.500 3.000
KSM C31 N30 C35 109.470 3.000
KSM N30 C31 H31 109.470 3.000
KSM N30 C31 H31A 109.470 3.000
KSM N30 C31 C32 109.500 3.000
KSM H31 C31 H31A 107.900 3.000
KSM H31 C31 C32 109.470 3.000
KSM H31A C31 C32 109.470 3.000
KSM C31 C32 H32 108.340 3.000
KSM C31 C32 C43 111.000 3.000
KSM C31 C32 N33 110.000 3.000
KSM H32 C32 C43 108.340 3.000
KSM H32 C32 N33 108.550 3.000
KSM C43 C32 N33 110.000 3.000
KSM C32 C43 H43B 109.470 3.000
KSM C32 C43 H43A 109.470 3.000
KSM C32 C43 H43 109.470 3.000
KSM H43B C43 H43A 109.470 3.000
KSM H43B C43 H43 109.470 3.000
KSM H43A C43 H43 109.470 3.000
KSM C32 N33 HN33 118.500 3.000
KSM C32 N33 C34 120.000 3.000
KSM HN33 N33 C34 118.500 3.000
KSM N33 C34 H34 109.470 3.000
KSM N33 C34 H34A 109.470 3.000
KSM N33 C34 C35 112.000 3.000
KSM H34 C34 H34A 107.900 3.000
KSM H34 C34 C35 109.470 3.000
KSM H34A C34 C35 109.470 3.000
KSM C34 C35 H35A 109.470 3.000
KSM C34 C35 H35 109.470 3.000
KSM C34 C35 N30 109.470 3.000
KSM H35A C35 H35 107.900 3.000
KSM H35A C35 N30 109.470 3.000
KSM H35 C35 N30 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
KSM CONST_1 CL24 C12 C13 C14 180.000 0.000 0
KSM CONST_2 CL24 C12 C11 N10 0.000 0.000 0
KSM CONST_3 C12 C11 C16 C15 0.000 0.000 0
KSM var_1 C11 C16 C20 H20 -89.774 20.000 1
KSM CONST_4 C11 C16 C15 C14 0.000 0.000 0
KSM CONST_5 C16 C15 C14 C13 0.000 0.000 0
KSM CONST_6 C15 C14 C13 C12 0.000 0.000 0
KSM var_2 C12 C11 N10 C9 -90.017 20.000 1
KSM var_3 C11 N10 C9 N8 1.412 20.000 1
KSM CONST_7 N10 C9 C4 N3 180.000 0.000 0
KSM CONST_8 N10 C9 N8 C7 180.000 0.000 0
KSM CONST_9 C9 N8 C7 C6 0.000 0.000 0
KSM CONST_10 N8 C7 C27 C28 180.000 0.000 0
KSM CONST_11 N8 C7 C6 C26 180.000 0.000 0
KSM CONST_12 C7 C6 N3 C4 0.000 0.000 0
KSM CONST_13 C6 N3 C2 N1 180.000 0.000 0
KSM CONST_14 N3 C2 N1 C5 0.000 0.000 0
KSM CONST_15 C2 N1 C5 C4 0.000 0.000 0
KSM CONST_16 C6 N3 C4 C9 0.000 0.000 0
KSM CONST_17 N3 C4 C5 N1 0.000 0.000 0
KSM CONST_18 C7 C6 C26 C29 0.000 0.000 0
KSM CONST_19 C6 C26 C29 N30 180.000 0.000 0
KSM CONST_20 C26 C29 C28 C27 0.000 0.000 0
KSM CONST_21 C29 C28 C27 C7 0.000 0.000 0
KSM var_4 C26 C29 N30 C31 179.773 20.000 1
KSM var_5 C29 N30 C35 C34 180.000 20.000 1
KSM var_6 C29 N30 C31 C32 180.000 20.000 1
KSM var_7 N30 C31 C32 N33 60.000 20.000 3
KSM var_8 C31 C32 C43 H43 -59.865 20.000 3
KSM var_9 C31 C32 N33 C34 -60.000 20.000 3
KSM var_10 C32 N33 C34 C35 60.000 20.000 3
KSM var_11 N33 C34 C35 N30 -60.000 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
KSM chir_01 N30 C29 C35 C31 negativ
KSM chir_02 C32 N33 C43 C31 negativ
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
KSM plan-1 C12 0.020
KSM plan-1 CL24 0.020
KSM plan-1 C13 0.020
KSM plan-1 C11 0.020
KSM plan-1 C14 0.020
KSM plan-1 C15 0.020
KSM plan-1 C16 0.020
KSM plan-1 H13 0.020
KSM plan-1 H14 0.020
KSM plan-1 H15 0.020
KSM plan-1 C20 0.020
KSM plan-1 N10 0.020
KSM plan-1 HN10 0.020
KSM plan-2 N10 0.020
KSM plan-2 C11 0.020
KSM plan-2 C9 0.020
KSM plan-2 HN10 0.020
KSM plan-3 C9 0.020
KSM plan-3 N10 0.020
KSM plan-3 C4 0.020
KSM plan-3 N8 0.020
KSM plan-3 C5 0.020
KSM plan-3 N3 0.020
KSM plan-3 N1 0.020
KSM plan-3 C2 0.020
KSM plan-3 H5 0.020
KSM plan-3 C7 0.020
KSM plan-3 C27 0.020
KSM plan-3 C6 0.020
KSM plan-3 C28 0.020
KSM plan-3 C29 0.020
KSM plan-3 C26 0.020
KSM plan-3 H27 0.020
KSM plan-3 H28 0.020
KSM plan-3 N30 0.020
KSM plan-3 H26 0.020
KSM plan-3 H2 0.020
KSM plan-3 HN10 0.020
KSM plan-4 N33 0.020
KSM plan-4 C34 0.020
KSM plan-4 C32 0.020
KSM plan-4 HN33 0.020
# ------------------------------------------------------
|
