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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
KSL KSL 'N-(2,6-dimethylphenyl)-5-phenylimida' non-polymer 42 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KSL
#
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
KSL C1 C CH3 0.000 0.000 0.000 0.000
KSL H1 H H 0.000 -0.314 -0.806 -0.611
KSL H1A H H 0.000 -0.359 0.910 -0.405
KSL H1B H H 0.000 1.058 0.023 0.038
KSL C2 C CR6 0.000 -0.549 -0.181 1.392
KSL C3 C CR16 0.000 0.132 -0.959 2.307
KSL H3 H H 0.000 1.060 -1.440 2.023
KSL C4 C CR16 0.000 -0.371 -1.125 3.586
KSL H4 H H 0.000 0.165 -1.736 4.302
KSL C5 C CR16 0.000 -1.555 -0.513 3.951
KSL H5 H H 0.000 -1.946 -0.645 4.952
KSL C6 C CR6 0.000 -1.742 0.431 1.754
KSL C7 C CR6 0.000 -2.241 0.268 3.040
KSL C8 C CH3 0.000 -3.531 0.935 3.440
KSL H8B H H 0.000 -4.156 1.032 2.590
KSL H8A H H 0.000 -4.021 0.347 4.172
KSL H8 H H 0.000 -3.324 1.895 3.838
KSL N9 N NH1 0.000 -2.436 1.215 0.829
KSL HN9 H H 0.000 -2.459 2.219 0.934
KSL C10 C CR6 0.000 -3.093 0.615 -0.232
KSL N11 N NRD6 0.000 -2.982 -0.686 -0.430
KSL C12 C CR16 0.000 -3.607 -1.294 -1.442
KSL H12 H H 0.000 -3.497 -2.364 -1.566
KSL C13 C CR6 0.000 -4.379 -0.598 -2.319
KSL N14 N NR56 0.000 -4.529 0.770 -2.163
KSL C15 C CR15 0.000 -5.199 1.721 -2.833
KSL H15 H H 0.000 -5.808 1.557 -3.713
KSL N16 N NRD5 0.000 -5.000 2.881 -2.254
KSL C17 C CR15 0.000 -4.201 2.729 -1.197
KSL H17 H H 0.000 -3.865 3.512 -0.529
KSL C18 C CR56 0.000 -3.882 1.392 -1.110
KSL C19 C CR6 0.000 -5.055 -1.298 -3.430
KSL C20 C CR16 0.000 -4.705 -1.015 -4.753
KSL H20 H H 0.000 -3.941 -0.278 -4.966
KSL C21 C CR16 0.000 -5.336 -1.677 -5.785
KSL H21 H H 0.000 -5.060 -1.466 -6.811
KSL C22 C CR16 0.000 -6.322 -2.610 -5.514
KSL H22 H H 0.000 -6.817 -3.123 -6.329
KSL C23 C CR16 0.000 -6.677 -2.891 -4.207
KSL H23 H H 0.000 -7.449 -3.622 -4.002
KSL C24 C CR16 0.000 -6.051 -2.242 -3.164
KSL H24 H H 0.000 -6.330 -2.462 -2.141
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
KSL C1 n/a C2 START
KSL H1 C1 . .
KSL H1A C1 . .
KSL H1B C1 . .
KSL C2 C1 C6 .
KSL C3 C2 C4 .
KSL H3 C3 . .
KSL C4 C3 C5 .
KSL H4 C4 . .
KSL C5 C4 H5 .
KSL H5 C5 . .
KSL C6 C2 N9 .
KSL C7 C6 C8 .
KSL C8 C7 H8 .
KSL H8B C8 . .
KSL H8A C8 . .
KSL H8 C8 . .
KSL N9 C6 C10 .
KSL HN9 N9 . .
KSL C10 N9 N11 .
KSL N11 C10 C12 .
KSL C12 N11 C13 .
KSL H12 C12 . .
KSL C13 C12 C19 .
KSL N14 C13 C18 .
KSL C15 N14 N16 .
KSL H15 C15 . .
KSL N16 C15 C17 .
KSL C17 N16 H17 .
KSL H17 C17 . .
KSL C18 N14 . .
KSL C19 C13 C20 .
KSL C20 C19 C21 .
KSL H20 C20 . .
KSL C21 C20 C22 .
KSL H21 C21 . .
KSL C22 C21 C23 .
KSL H22 C22 . .
KSL C23 C22 C24 .
KSL H23 C23 . .
KSL C24 C23 H24 .
KSL H24 C24 . END
KSL C7 C5 . ADD
KSL C10 C18 . ADD
KSL C18 C17 . ADD
KSL C19 C24 . 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
KSL C8 C7 single 1.506 0.020
KSL C7 C5 double 1.390 0.020
KSL C7 C6 single 1.487 0.020
KSL C5 C4 single 1.390 0.020
KSL C4 C3 double 1.390 0.020
KSL C3 C2 single 1.390 0.020
KSL C6 C2 double 1.487 0.020
KSL N9 C6 single 1.350 0.020
KSL C2 C1 single 1.506 0.020
KSL C10 N9 single 1.350 0.020
KSL C10 C18 single 1.490 0.020
KSL N11 C10 double 1.350 0.020
KSL C18 C17 double 1.440 0.020
KSL C18 N14 single 1.337 0.020
KSL C17 N16 single 1.350 0.020
KSL N16 C15 double 1.350 0.020
KSL C15 N14 single 1.337 0.020
KSL N14 C13 single 1.337 0.020
KSL C13 C12 double 1.390 0.020
KSL C19 C13 single 1.487 0.020
KSL C12 N11 single 1.337 0.020
KSL C19 C24 double 1.390 0.020
KSL C20 C19 single 1.390 0.020
KSL C24 C23 single 1.390 0.020
KSL C23 C22 double 1.390 0.020
KSL C22 C21 single 1.390 0.020
KSL C21 C20 double 1.390 0.020
KSL H8 C8 single 1.059 0.020
KSL H8A C8 single 1.059 0.020
KSL H8B C8 single 1.059 0.020
KSL H5 C5 single 1.083 0.020
KSL H4 C4 single 1.083 0.020
KSL H3 C3 single 1.083 0.020
KSL H1 C1 single 1.059 0.020
KSL H1A C1 single 1.059 0.020
KSL H1B C1 single 1.059 0.020
KSL HN9 N9 single 1.010 0.020
KSL H17 C17 single 1.083 0.020
KSL H15 C15 single 1.083 0.020
KSL H12 C12 single 1.083 0.020
KSL H24 C24 single 1.083 0.020
KSL H23 C23 single 1.083 0.020
KSL H22 C22 single 1.083 0.020
KSL H21 C21 single 1.083 0.020
KSL H20 C20 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
KSL H1 C1 H1A 109.470 3.000
KSL H1 C1 H1B 109.470 3.000
KSL H1A C1 H1B 109.470 3.000
KSL H1 C1 C2 109.470 3.000
KSL H1A C1 C2 109.470 3.000
KSL H1B C1 C2 109.470 3.000
KSL C1 C2 C3 120.000 3.000
KSL C1 C2 C6 120.000 3.000
KSL C3 C2 C6 120.000 3.000
KSL C2 C3 H3 120.000 3.000
KSL C2 C3 C4 120.000 3.000
KSL H3 C3 C4 120.000 3.000
KSL C3 C4 H4 120.000 3.000
KSL C3 C4 C5 120.000 3.000
KSL H4 C4 C5 120.000 3.000
KSL C4 C5 H5 120.000 3.000
KSL C4 C5 C7 120.000 3.000
KSL H5 C5 C7 120.000 3.000
KSL C2 C6 C7 120.000 3.000
KSL C2 C6 N9 120.000 3.000
KSL C7 C6 N9 120.000 3.000
KSL C6 C7 C8 120.000 3.000
KSL C6 C7 C5 120.000 3.000
KSL C8 C7 C5 120.000 3.000
KSL C7 C8 H8B 109.470 3.000
KSL C7 C8 H8A 109.470 3.000
KSL C7 C8 H8 109.470 3.000
KSL H8B C8 H8A 109.470 3.000
KSL H8B C8 H8 109.470 3.000
KSL H8A C8 H8 109.470 3.000
KSL C6 N9 HN9 120.000 3.000
KSL C6 N9 C10 120.000 3.000
KSL HN9 N9 C10 120.000 3.000
KSL N9 C10 N11 120.000 3.000
KSL N9 C10 C18 120.000 3.000
KSL N11 C10 C18 120.000 3.000
KSL C10 N11 C12 120.000 3.000
KSL N11 C12 H12 120.000 3.000
KSL N11 C12 C13 120.000 3.000
KSL H12 C12 C13 120.000 3.000
KSL C12 C13 N14 120.000 3.000
KSL C12 C13 C19 120.000 3.000
KSL N14 C13 C19 120.000 3.000
KSL C13 N14 C15 132.000 3.000
KSL C13 N14 C18 120.000 3.000
KSL C15 N14 C18 108.000 3.000
KSL N14 C15 H15 108.000 3.000
KSL N14 C15 N16 108.000 3.000
KSL H15 C15 N16 126.000 3.000
KSL C15 N16 C17 108.000 3.000
KSL N16 C17 H17 126.000 3.000
KSL N16 C17 C18 108.000 3.000
KSL H17 C17 C18 108.000 3.000
KSL N14 C18 C10 120.000 3.000
KSL N14 C18 C17 108.000 3.000
KSL C10 C18 C17 132.000 3.000
KSL C13 C19 C20 120.000 3.000
KSL C13 C19 C24 120.000 3.000
KSL C20 C19 C24 120.000 3.000
KSL C19 C20 H20 120.000 3.000
KSL C19 C20 C21 120.000 3.000
KSL H20 C20 C21 120.000 3.000
KSL C20 C21 H21 120.000 3.000
KSL C20 C21 C22 120.000 3.000
KSL H21 C21 C22 120.000 3.000
KSL C21 C22 H22 120.000 3.000
KSL C21 C22 C23 120.000 3.000
KSL H22 C22 C23 120.000 3.000
KSL C22 C23 H23 120.000 3.000
KSL C22 C23 C24 120.000 3.000
KSL H23 C23 C24 120.000 3.000
KSL C23 C24 H24 120.000 3.000
KSL C23 C24 C19 120.000 3.000
KSL H24 C24 C19 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
KSL var_1 H1B C1 C2 C6 145.489 20.000 1
KSL CONST_1 C1 C2 C3 C4 180.000 0.000 0
KSL CONST_2 C2 C3 C4 C5 0.000 0.000 0
KSL CONST_3 C3 C4 C5 C7 0.000 0.000 0
KSL CONST_4 C1 C2 C6 N9 0.000 0.000 0
KSL CONST_5 C2 C6 C7 C8 180.000 0.000 0
KSL CONST_6 C6 C7 C5 C4 0.000 0.000 0
KSL var_2 C6 C7 C8 H8 -90.317 20.000 1
KSL var_3 C2 C6 N9 C10 71.856 20.000 1
KSL var_4 C6 N9 C10 N11 -5.143 20.000 1
KSL CONST_7 N9 C10 C18 N14 180.000 0.000 0
KSL CONST_8 N9 C10 N11 C12 180.000 0.000 0
KSL CONST_9 C10 N11 C12 C13 0.000 0.000 0
KSL CONST_10 N11 C12 C13 C19 180.000 0.000 0
KSL CONST_11 C12 C13 N14 C18 0.000 0.000 0
KSL CONST_12 C13 N14 C15 N16 180.000 0.000 0
KSL CONST_13 N14 C15 N16 C17 0.000 0.000 0
KSL CONST_14 C15 N16 C17 C18 0.000 0.000 0
KSL CONST_15 C13 N14 C18 C10 0.000 0.000 0
KSL CONST_16 N14 C18 C17 N16 0.000 0.000 0
KSL CONST_17 C12 C13 C19 C20 180.000 0.000 0
KSL CONST_18 C13 C19 C24 C23 180.000 0.000 0
KSL CONST_19 C13 C19 C20 C21 180.000 0.000 0
KSL CONST_20 C19 C20 C21 C22 0.000 0.000 0
KSL CONST_21 C20 C21 C22 C23 0.000 0.000 0
KSL CONST_22 C21 C22 C23 C24 0.000 0.000 0
KSL CONST_23 C22 C23 C24 C19 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
KSL plan-1 C7 0.020
KSL plan-1 C8 0.020
KSL plan-1 C5 0.020
KSL plan-1 C6 0.020
KSL plan-1 C4 0.020
KSL plan-1 C3 0.020
KSL plan-1 C2 0.020
KSL plan-1 H5 0.020
KSL plan-1 H4 0.020
KSL plan-1 H3 0.020
KSL plan-1 N9 0.020
KSL plan-1 C1 0.020
KSL plan-1 HN9 0.020
KSL plan-2 N9 0.020
KSL plan-2 C6 0.020
KSL plan-2 C10 0.020
KSL plan-2 HN9 0.020
KSL plan-3 C10 0.020
KSL plan-3 N9 0.020
KSL plan-3 C18 0.020
KSL plan-3 N11 0.020
KSL plan-3 C13 0.020
KSL plan-3 C12 0.020
KSL plan-3 C17 0.020
KSL plan-3 N14 0.020
KSL plan-3 N16 0.020
KSL plan-3 C15 0.020
KSL plan-3 H17 0.020
KSL plan-3 H15 0.020
KSL plan-3 C19 0.020
KSL plan-3 H12 0.020
KSL plan-3 HN9 0.020
KSL plan-4 C19 0.020
KSL plan-4 C13 0.020
KSL plan-4 C24 0.020
KSL plan-4 C20 0.020
KSL plan-4 C23 0.020
KSL plan-4 C22 0.020
KSL plan-4 C21 0.020
KSL plan-4 H24 0.020
KSL plan-4 H23 0.020
KSL plan-4 H22 0.020
KSL plan-4 H21 0.020
KSL plan-4 H20 0.020
# ------------------------------------------------------
|
