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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
SLA SLA '(3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-' non-polymer 32 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SLA
#
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
SLA O10 O O 0.000 0.000 0.000 0.000
SLA C3 C C 0.000 -1.116 0.171 -0.444
SLA C2 C CH1 0.000 -1.469 0.202 -1.915
SLA H2 H H 0.000 -1.503 -0.818 -2.324
SLA C9 C CH3 0.000 -0.463 1.057 -2.688
SLA H9B H H 0.000 0.493 0.600 -2.651
SLA H9A H H 0.000 -0.773 1.142 -3.698
SLA H9 H H 0.000 -0.410 2.021 -2.254
SLA N4 N NH1 0.000 -2.220 0.358 0.301
SLA HN4 H H 0.000 -2.229 0.382 1.310
SLA C5 C CT 0.000 -3.410 0.523 -0.543
SLA C6 C C 0.000 -4.258 1.659 -0.032
SLA O7 O OC -0.500 -3.734 2.581 0.632
SLA OXT O OC -0.500 -5.485 1.681 -0.273
SLA C1 C CH1 0.000 -2.873 0.848 -1.954
SLA H1 H H 0.000 -3.498 0.383 -2.729
SLA O8 O OH1 0.000 -2.780 2.260 -2.153
SLA HO8 H H 0.000 -2.353 2.438 -3.002
SLA C11 C CH1 0.000 -4.221 -0.774 -0.571
SLA H11 H H 0.000 -5.150 -0.612 -1.137
SLA O12 O OH1 0.000 -3.454 -1.803 -1.199
SLA HO12 H H 0.000 -2.638 -1.945 -0.701
SLA C13 C CH1 0.000 -4.563 -1.193 0.859
SLA H13 H H 0.000 -3.643 -1.232 1.459
SLA C15 C CH3 0.000 -5.220 -2.575 0.843
SLA H15B H H 0.000 -4.522 -3.295 0.501
SLA H15A H H 0.000 -5.536 -2.829 1.822
SLA H15 H H 0.000 -6.058 -2.562 0.195
SLA C14 C CH3 0.000 -5.529 -0.177 1.473
SLA H14B H H 0.000 -5.915 -0.559 2.382
SLA H14A H H 0.000 -5.016 0.731 1.662
SLA H14 H H 0.000 -6.327 0.005 0.800
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
SLA O10 n/a C3 START
SLA C3 O10 N4 .
SLA C2 C3 C9 .
SLA H2 C2 . .
SLA C9 C2 H9 .
SLA H9B C9 . .
SLA H9A C9 . .
SLA H9 C9 . .
SLA N4 C3 C5 .
SLA HN4 N4 . .
SLA C5 N4 C11 .
SLA C6 C5 OXT .
SLA O7 C6 . .
SLA OXT C6 . .
SLA C1 C5 O8 .
SLA H1 C1 . .
SLA O8 C1 HO8 .
SLA HO8 O8 . .
SLA C11 C5 C13 .
SLA H11 C11 . .
SLA O12 C11 HO12 .
SLA HO12 O12 . .
SLA C13 C11 C14 .
SLA H13 C13 . .
SLA C15 C13 H15 .
SLA H15B C15 . .
SLA H15A C15 . .
SLA H15 C15 . .
SLA C14 C13 H14 .
SLA H14B C14 . .
SLA H14A C14 . .
SLA H14 C14 . END
SLA C1 C2 . 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
SLA OXT C6 deloc 1.250 0.020
SLA O8 C1 single 1.432 0.020
SLA C1 C5 single 1.524 0.020
SLA C1 C2 single 1.524 0.020
SLA H1 C1 single 1.099 0.020
SLA C9 C2 single 1.524 0.020
SLA C2 C3 single 1.500 0.020
SLA H2 C2 single 1.099 0.020
SLA N4 C3 single 1.330 0.020
SLA C3 O10 double 1.220 0.020
SLA C5 N4 single 1.450 0.020
SLA HN4 N4 single 1.010 0.020
SLA C6 C5 single 1.507 0.020
SLA C11 C5 single 1.524 0.020
SLA O7 C6 deloc 1.250 0.020
SLA HO8 O8 single 0.967 0.020
SLA H9 C9 single 1.059 0.020
SLA H9A C9 single 1.059 0.020
SLA H9B C9 single 1.059 0.020
SLA C13 C11 single 1.524 0.020
SLA O12 C11 single 1.432 0.020
SLA H11 C11 single 1.099 0.020
SLA HO12 O12 single 0.967 0.020
SLA C14 C13 single 1.524 0.020
SLA C15 C13 single 1.524 0.020
SLA H13 C13 single 1.099 0.020
SLA H14 C14 single 1.059 0.020
SLA H14A C14 single 1.059 0.020
SLA H14B C14 single 1.059 0.020
SLA H15 C15 single 1.059 0.020
SLA H15A C15 single 1.059 0.020
SLA H15B C15 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
SLA O10 C3 C2 120.500 3.000
SLA O10 C3 N4 123.000 3.000
SLA C2 C3 N4 116.500 3.000
SLA C3 C2 H2 108.810 3.000
SLA C3 C2 C9 109.470 3.000
SLA C3 C2 C1 109.470 3.000
SLA H2 C2 C9 108.340 3.000
SLA H2 C2 C1 108.340 3.000
SLA C9 C2 C1 111.000 3.000
SLA C2 C9 H9B 109.470 3.000
SLA C2 C9 H9A 109.470 3.000
SLA C2 C9 H9 109.470 3.000
SLA H9B C9 H9A 109.470 3.000
SLA H9B C9 H9 109.470 3.000
SLA H9A C9 H9 109.470 3.000
SLA C3 N4 HN4 120.000 3.000
SLA C3 N4 C5 121.500 3.000
SLA HN4 N4 C5 118.500 3.000
SLA N4 C5 C6 111.600 3.000
SLA N4 C5 C1 110.000 3.000
SLA N4 C5 C11 110.000 3.000
SLA C6 C5 C1 109.470 3.000
SLA C6 C5 C11 109.470 3.000
SLA C1 C5 C11 111.000 3.000
SLA C5 C6 O7 118.500 3.000
SLA C5 C6 OXT 118.500 3.000
SLA O7 C6 OXT 123.000 3.000
SLA C5 C1 H1 108.340 3.000
SLA C5 C1 O8 109.470 3.000
SLA C5 C1 C2 111.000 3.000
SLA H1 C1 O8 109.470 3.000
SLA H1 C1 C2 108.340 3.000
SLA O8 C1 C2 109.470 3.000
SLA C1 O8 HO8 109.470 3.000
SLA C5 C11 H11 108.340 3.000
SLA C5 C11 O12 109.470 3.000
SLA C5 C11 C13 111.000 3.000
SLA H11 C11 O12 109.470 3.000
SLA H11 C11 C13 108.340 3.000
SLA O12 C11 C13 109.470 3.000
SLA C11 O12 HO12 109.470 3.000
SLA C11 C13 H13 108.340 3.000
SLA C11 C13 C15 111.000 3.000
SLA C11 C13 C14 111.000 3.000
SLA H13 C13 C15 108.340 3.000
SLA H13 C13 C14 108.340 3.000
SLA C15 C13 C14 111.000 3.000
SLA C13 C15 H15B 109.470 3.000
SLA C13 C15 H15A 109.470 3.000
SLA C13 C15 H15 109.470 3.000
SLA H15B C15 H15A 109.470 3.000
SLA H15B C15 H15 109.470 3.000
SLA H15A C15 H15 109.470 3.000
SLA C13 C14 H14B 109.470 3.000
SLA C13 C14 H14A 109.470 3.000
SLA C13 C14 H14 109.470 3.000
SLA H14B C14 H14A 109.470 3.000
SLA H14B C14 H14 109.470 3.000
SLA H14A C14 H14 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
SLA var_1 O10 C3 C2 C9 -60.000 20.000 3
SLA var_2 C3 C2 C9 H9 -54.787 20.000 3
SLA CONST_1 O10 C3 N4 C5 180.000 0.000 0
SLA var_3 C3 N4 C5 C11 90.000 20.000 1
SLA var_4 N4 C5 C6 OXT -154.751 20.000 1
SLA var_5 N4 C5 C1 O8 -90.000 20.000 1
SLA var_6 C5 C1 C2 C3 -30.000 20.000 3
SLA var_7 C5 C1 O8 HO8 173.853 20.000 1
SLA var_8 N4 C5 C11 C13 55.388 20.000 1
SLA var_9 C5 C11 O12 HO12 60.000 20.000 1
SLA var_10 C5 C11 C13 C14 67.029 20.000 3
SLA var_11 C11 C13 C15 H15 -54.931 20.000 3
SLA var_12 C11 C13 C14 H14 48.897 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
SLA chir_01 C1 C2 C5 O8 negativ
SLA chir_02 C2 C1 C3 C9 positiv
SLA chir_03 C5 C1 N4 C6 negativ
SLA chir_04 C11 C5 O12 C13 negativ
SLA chir_05 C13 C11 C14 C15 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
SLA plan-1 C3 0.020
SLA plan-1 C2 0.020
SLA plan-1 N4 0.020
SLA plan-1 O10 0.020
SLA plan-1 HN4 0.020
SLA plan-2 N4 0.020
SLA plan-2 C3 0.020
SLA plan-2 C5 0.020
SLA plan-2 HN4 0.020
SLA plan-3 C6 0.020
SLA plan-3 OXT 0.020
SLA plan-3 C5 0.020
SLA plan-3 O7 0.020
# ------------------------------------------------------
|
