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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
TSL TSL 'TRANS-ENAMINE INTERMEDIATE OF SULBAC' non-polymer 27 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TSL
#
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
TSL O8 O O 0.000 0.000 0.000 0.000
TSL C7 C C1 0.000 -1.088 -0.213 -0.497
TSL H7 H H 0.000 -1.155 -0.652 -1.479
TSL C6 C C1 0.000 -2.256 0.113 0.206
TSL H6 H H 0.000 -2.189 0.553 1.187
TSL C5 C C1 0.000 -3.470 -0.125 -0.348
TSL H5 H H 0.000 -3.537 -0.564 -1.329
TSL N4 N NH1 0.000 -4.605 0.191 0.337
TSL HN4 H H 0.000 -4.542 0.602 1.257
TSL C3 C CH1 0.000 -5.916 -0.066 -0.263
TSL H3 H H 0.000 -5.862 0.099 -1.348
TSL C9 C C 0.000 -6.323 -1.491 0.009
TSL O10 O OC -0.500 -5.566 -2.243 0.662
TSL O11 O OC -0.500 -7.418 -1.921 -0.417
TSL C2 C CT 0.000 -6.950 0.885 0.346
TSL C14 C CH3 0.000 -7.026 0.656 1.857
TSL H143 H H 0.000 -7.311 -0.346 2.050
TSL H142 H H 0.000 -6.077 0.841 2.292
TSL H141 H H 0.000 -7.741 1.313 2.280
TSL C20 C CH3 0.000 -6.538 2.332 0.070
TSL H203 H H 0.000 -6.486 2.492 -0.976
TSL H202 H H 0.000 -7.253 2.990 0.491
TSL H201 H H 0.000 -5.589 2.519 0.503
TSL S1 S S3 0.000 -8.575 0.566 -0.396
TSL O13 O O 0.000 -8.612 1.113 -1.707
TSL O12 O OH1 0.000 -9.410 1.600 0.346
TSL H12 H H 0.000 -10.332 1.649 0.139
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
TSL O8 n/a C7 START
TSL C7 O8 C6 .
TSL H7 C7 . .
TSL C6 C7 C5 .
TSL H6 C6 . .
TSL C5 C6 N4 .
TSL H5 C5 . .
TSL N4 C5 C3 .
TSL HN4 N4 . .
TSL C3 N4 C2 .
TSL H3 C3 . .
TSL C9 C3 O11 .
TSL O10 C9 . .
TSL O11 C9 . .
TSL C2 C3 S1 .
TSL C14 C2 H141 .
TSL H143 C14 . .
TSL H142 C14 . .
TSL H141 C14 . .
TSL C20 C2 H201 .
TSL H203 C20 . .
TSL H202 C20 . .
TSL H201 C20 . .
TSL S1 C2 O12 .
TSL O13 S1 . .
TSL O12 S1 H12 .
TSL H12 O12 . 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
TSL C14 C2 single 1.524 0.020
TSL H141 C14 single 1.059 0.020
TSL H142 C14 single 1.059 0.020
TSL H143 C14 single 1.059 0.020
TSL S1 C2 single 1.707 0.020
TSL C20 C2 single 1.524 0.020
TSL C2 C3 single 1.524 0.020
TSL O12 S1 single 1.679 0.020
TSL O13 S1 double 1.480 0.020
TSL H12 O12 single 0.967 0.020
TSL H201 C20 single 1.059 0.020
TSL H202 C20 single 1.059 0.020
TSL H203 C20 single 1.059 0.020
TSL C9 C3 single 1.500 0.020
TSL C3 N4 single 1.450 0.020
TSL H3 C3 single 1.099 0.020
TSL O11 C9 deloc 1.250 0.020
TSL O10 C9 deloc 1.250 0.020
TSL N4 C5 single 1.330 0.020
TSL HN4 N4 single 1.010 0.020
TSL C5 C6 double 1.330 0.020
TSL H5 C5 single 1.077 0.020
TSL C6 C7 single 1.460 0.020
TSL H6 C6 single 1.077 0.020
TSL C7 O8 double 1.220 0.020
TSL H7 C7 single 1.077 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
TSL O8 C7 H7 123.000 3.000
TSL O8 C7 C6 120.000 3.000
TSL H7 C7 C6 120.000 3.000
TSL C7 C6 H6 120.000 3.000
TSL C7 C6 C5 120.000 3.000
TSL H6 C6 C5 120.000 3.000
TSL C6 C5 H5 120.000 3.000
TSL C6 C5 N4 120.000 3.000
TSL H5 C5 N4 120.000 3.000
TSL C5 N4 HN4 120.000 3.000
TSL C5 N4 C3 120.000 3.000
TSL HN4 N4 C3 118.500 3.000
TSL N4 C3 H3 108.550 3.000
TSL N4 C3 C9 111.600 3.000
TSL N4 C3 C2 110.000 3.000
TSL H3 C3 C9 108.810 3.000
TSL H3 C3 C2 108.340 3.000
TSL C9 C3 C2 109.470 3.000
TSL C3 C9 O10 118.500 3.000
TSL C3 C9 O11 118.500 3.000
TSL O10 C9 O11 123.000 3.000
TSL C3 C2 C14 111.000 3.000
TSL C3 C2 C20 111.000 3.000
TSL C3 C2 S1 109.500 3.000
TSL C14 C2 C20 111.000 3.000
TSL C14 C2 S1 109.500 3.000
TSL C20 C2 S1 109.500 3.000
TSL C2 C14 H143 109.470 3.000
TSL C2 C14 H142 109.470 3.000
TSL C2 C14 H141 109.470 3.000
TSL H143 C14 H142 109.470 3.000
TSL H143 C14 H141 109.470 3.000
TSL H142 C14 H141 109.470 3.000
TSL C2 C20 H203 109.470 3.000
TSL C2 C20 H202 109.470 3.000
TSL C2 C20 H201 109.470 3.000
TSL H203 C20 H202 109.470 3.000
TSL H203 C20 H201 109.470 3.000
TSL H202 C20 H201 109.470 3.000
TSL C2 S1 O13 109.490 3.000
TSL C2 S1 O12 99.961 3.000
TSL O13 S1 O12 100.004 3.000
TSL S1 O12 H12 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
TSL var_1 O8 C7 C6 C5 -179.946 20.000 1
TSL CONST_1 C7 C6 C5 N4 179.973 0.000 0
TSL var_2 C6 C5 N4 C3 179.952 20.000 1
TSL var_3 C5 N4 C3 C2 -154.968 20.000 3
TSL var_4 N4 C3 C9 O11 179.984 20.000 3
TSL var_5 N4 C3 C2 S1 -179.977 20.000 1
TSL var_6 C3 C2 C14 H141 -179.986 20.000 1
TSL var_7 C3 C2 C20 H201 -59.988 20.000 1
TSL var_8 C3 C2 S1 O12 179.973 20.000 1
TSL var_9 C2 S1 O12 H12 179.964 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
TSL chir_01 C2 C14 S1 C20 negativ
TSL chir_02 S1 C2 O12 O13 negativ
TSL chir_03 C3 C2 C9 N4 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
TSL plan-1 C9 0.020
TSL plan-1 C3 0.020
TSL plan-1 O11 0.020
TSL plan-1 O10 0.020
TSL plan-2 N4 0.020
TSL plan-2 C3 0.020
TSL plan-2 C5 0.020
TSL plan-2 HN4 0.020
TSL plan-2 H5 0.020
TSL plan-3 C5 0.020
TSL plan-3 N4 0.020
TSL plan-3 C6 0.020
TSL plan-3 H5 0.020
TSL plan-3 C7 0.020
TSL plan-3 H6 0.020
TSL plan-3 HN4 0.020
TSL plan-3 H7 0.020
TSL plan-4 C7 0.020
TSL plan-4 C6 0.020
TSL plan-4 O8 0.020
TSL plan-4 H7 0.020
TSL plan-4 H6 0.020
# ------------------------------------------------------
|
