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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
SA2 SA2 '(3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(' non-polymer 41 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SA2
#
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
SA2 O8 O O 0.000 0.000 0.000 0.000
SA2 C7 C C1 0.000 -1.054 0.320 0.511
SA2 H7 H H 0.000 -1.067 0.733 1.506
SA2 C6 C C1 0.000 -2.255 0.151 -0.194
SA2 H62 H H 0.000 -2.242 -0.262 -1.188
SA2 C5 C C1 0.000 -3.431 0.508 0.376
SA2 H52 H H 0.000 -3.445 0.921 1.370
SA2 N4 N NH1 0.000 -4.598 0.343 -0.309
SA2 HN4 H H 0.000 -4.586 -0.045 -1.242
SA2 C3 C CH1 0.000 -5.870 0.729 0.307
SA2 H3 H H 0.000 -5.830 0.527 1.386
SA2 C9 C C 0.000 -6.112 2.199 0.080
SA2 O11 O OC -0.500 -5.277 2.880 -0.555
SA2 O10 O OC -0.500 -7.149 2.738 0.527
SA2 C2 C CT 0.000 -7.007 -0.078 -0.322
SA2 C21 C CH3 0.000 -6.984 0.107 -1.842
SA2 H213 H H 0.000 -6.056 -0.232 -2.226
SA2 H212 H H 0.000 -7.771 -0.452 -2.279
SA2 H211 H H 0.000 -7.108 1.132 -2.076
SA2 S1 S S3 0.000 -6.794 -1.835 0.076
SA2 O12 O O 0.000 -8.006 -2.530 -0.185
SA2 O13 O OH1 0.000 -6.850 -1.769 1.596
SA2 HO13 H H 0.000 -6.761 -2.580 2.074
SA2 C14 C CH2 0.000 -8.347 0.412 0.230
SA2 H141 H H 0.000 -8.441 1.473 -0.009
SA2 H142 H H 0.000 -8.330 0.285 1.315
SA2 O15 O O2 -0.500 -9.513 -0.336 -0.344
SA2 C16 C C 0.000 -10.700 -0.096 -0.029
SA2 O24 O O -0.500 -10.956 0.804 0.802
SA2 C17 C CH2 0.000 -11.819 -0.891 -0.649
SA2 H171 H H 0.000 -11.690 -1.949 -0.411
SA2 H172 H H 0.000 -11.802 -0.759 -1.733
SA2 C18 C CH2 0.000 -13.159 -0.402 -0.095
SA2 H181 H H 0.000 -13.287 0.656 -0.334
SA2 H182 H H 0.000 -13.175 -0.534 0.988
SA2 C19 C CH2 0.000 -14.296 -1.210 -0.725
SA2 H191 H H 0.000 -14.168 -2.267 -0.485
SA2 H192 H H 0.000 -14.278 -1.079 -1.809
SA2 C20 C C 0.000 -15.617 -0.727 -0.181
SA2 O23 O OC -0.500 -16.683 -1.255 -0.566
SA2 O22 O OC -0.500 -15.646 0.202 0.656
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
SA2 O8 n/a C7 START
SA2 C7 O8 C6 .
SA2 H7 C7 . .
SA2 C6 C7 C5 .
SA2 H62 C6 . .
SA2 C5 C6 N4 .
SA2 H52 C5 . .
SA2 N4 C5 C3 .
SA2 HN4 N4 . .
SA2 C3 N4 C2 .
SA2 H3 C3 . .
SA2 C9 C3 O10 .
SA2 O11 C9 . .
SA2 O10 C9 . .
SA2 C2 C3 C14 .
SA2 C21 C2 H211 .
SA2 H213 C21 . .
SA2 H212 C21 . .
SA2 H211 C21 . .
SA2 S1 C2 O13 .
SA2 O12 S1 . .
SA2 O13 S1 HO13 .
SA2 HO13 O13 . .
SA2 C14 C2 O15 .
SA2 H141 C14 . .
SA2 H142 C14 . .
SA2 O15 C14 C16 .
SA2 C16 O15 C17 .
SA2 O24 C16 . .
SA2 C17 C16 C18 .
SA2 H171 C17 . .
SA2 H172 C17 . .
SA2 C18 C17 C19 .
SA2 H181 C18 . .
SA2 H182 C18 . .
SA2 C19 C18 C20 .
SA2 H191 C19 . .
SA2 H192 C19 . .
SA2 C20 C19 O22 .
SA2 O23 C20 . .
SA2 O22 C20 . 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
SA2 O23 C20 deloc 1.250 0.020
SA2 O22 C20 deloc 1.250 0.020
SA2 C20 C19 single 1.510 0.020
SA2 C19 C18 single 1.524 0.020
SA2 H191 C19 single 1.092 0.020
SA2 H192 C19 single 1.092 0.020
SA2 C18 C17 single 1.524 0.020
SA2 H181 C18 single 1.092 0.020
SA2 H182 C18 single 1.092 0.020
SA2 C17 C16 single 1.510 0.020
SA2 H171 C17 single 1.092 0.020
SA2 H172 C17 single 1.092 0.020
SA2 O24 C16 deloc 1.220 0.020
SA2 C16 O15 deloc 1.454 0.020
SA2 O15 C14 single 1.426 0.020
SA2 C14 C2 single 1.524 0.020
SA2 H141 C14 single 1.092 0.020
SA2 H142 C14 single 1.092 0.020
SA2 S1 C2 single 1.707 0.020
SA2 C21 C2 single 1.524 0.020
SA2 C2 C3 single 1.524 0.020
SA2 O13 S1 single 1.679 0.020
SA2 O12 S1 double 1.480 0.020
SA2 HO13 O13 single 0.967 0.020
SA2 H211 C21 single 1.059 0.020
SA2 H212 C21 single 1.059 0.020
SA2 H213 C21 single 1.059 0.020
SA2 C9 C3 single 1.500 0.020
SA2 C3 N4 single 1.450 0.020
SA2 H3 C3 single 1.099 0.020
SA2 O10 C9 deloc 1.250 0.020
SA2 O11 C9 deloc 1.250 0.020
SA2 N4 C5 single 1.330 0.020
SA2 HN4 N4 single 1.010 0.020
SA2 C5 C6 double 1.330 0.020
SA2 H52 C5 single 1.077 0.020
SA2 C6 C7 single 1.460 0.020
SA2 H62 C6 single 1.077 0.020
SA2 C7 O8 double 1.220 0.020
SA2 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
SA2 O8 C7 H7 123.000 3.000
SA2 O8 C7 C6 120.000 3.000
SA2 H7 C7 C6 120.000 3.000
SA2 C7 C6 H62 120.000 3.000
SA2 C7 C6 C5 120.000 3.000
SA2 H62 C6 C5 120.000 3.000
SA2 C6 C5 H52 120.000 3.000
SA2 C6 C5 N4 120.000 3.000
SA2 H52 C5 N4 120.000 3.000
SA2 C5 N4 HN4 120.000 3.000
SA2 C5 N4 C3 120.000 3.000
SA2 HN4 N4 C3 118.500 3.000
SA2 N4 C3 H3 108.550 3.000
SA2 N4 C3 C9 111.600 3.000
SA2 N4 C3 C2 110.000 3.000
SA2 H3 C3 C9 108.810 3.000
SA2 H3 C3 C2 108.340 3.000
SA2 C9 C3 C2 109.470 3.000
SA2 C3 C9 O11 118.500 3.000
SA2 C3 C9 O10 118.500 3.000
SA2 O11 C9 O10 123.000 3.000
SA2 C3 C2 S1 109.500 3.000
SA2 C3 C2 C21 111.000 3.000
SA2 C3 C2 C14 111.000 3.000
SA2 S1 C2 C21 109.500 3.000
SA2 S1 C2 C14 109.500 3.000
SA2 C21 C2 C14 111.000 3.000
SA2 C2 S1 O12 109.477 3.000
SA2 C2 S1 O13 99.948 3.000
SA2 O12 S1 O13 100.002 3.000
SA2 S1 O13 HO13 120.000 3.000
SA2 C2 C21 H213 109.470 3.000
SA2 C2 C21 H212 109.470 3.000
SA2 C2 C21 H211 109.470 3.000
SA2 H213 C21 H212 109.470 3.000
SA2 H213 C21 H211 109.470 3.000
SA2 H212 C21 H211 109.470 3.000
SA2 C2 C14 H141 109.470 3.000
SA2 C2 C14 H142 109.470 3.000
SA2 C2 C14 O15 109.500 3.000
SA2 H141 C14 H142 107.900 3.000
SA2 H141 C14 O15 109.470 3.000
SA2 H142 C14 O15 109.470 3.000
SA2 C14 O15 C16 120.000 3.000
SA2 O15 C16 O24 119.000 3.000
SA2 O15 C16 C17 120.000 3.000
SA2 O24 C16 C17 120.500 3.000
SA2 C16 C17 H171 109.470 3.000
SA2 C16 C17 H172 109.470 3.000
SA2 C16 C17 C18 109.470 3.000
SA2 H171 C17 H172 107.900 3.000
SA2 H171 C17 C18 109.470 3.000
SA2 H172 C17 C18 109.470 3.000
SA2 C17 C18 H181 109.470 3.000
SA2 C17 C18 H182 109.470 3.000
SA2 C17 C18 C19 111.000 3.000
SA2 H181 C18 H182 107.900 3.000
SA2 H181 C18 C19 109.470 3.000
SA2 H182 C18 C19 109.470 3.000
SA2 C18 C19 H191 109.470 3.000
SA2 C18 C19 H192 109.470 3.000
SA2 C18 C19 C20 109.470 3.000
SA2 H191 C19 H192 107.900 3.000
SA2 H191 C19 C20 109.470 3.000
SA2 H192 C19 C20 109.470 3.000
SA2 C19 C20 O23 118.500 3.000
SA2 C19 C20 O22 118.500 3.000
SA2 O23 C20 O22 123.000 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
SA2 var_1 O8 C7 C6 C5 -179.992 20.000 1
SA2 CONST_1 C7 C6 C5 N4 -179.971 0.000 0
SA2 var_2 C6 C5 N4 C3 -179.977 20.000 1
SA2 var_3 C5 N4 C3 C2 -154.987 20.000 3
SA2 var_4 N4 C3 C9 O10 179.987 20.000 3
SA2 var_5 N4 C3 C2 C14 -174.987 20.000 1
SA2 var_6 C3 C2 S1 O13 60.022 20.000 1
SA2 var_7 C2 S1 O13 HO13 179.986 20.000 1
SA2 var_8 C3 C2 C21 H211 -60.017 20.000 1
SA2 var_9 C3 C2 C14 O15 179.968 20.000 1
SA2 var_10 C2 C14 O15 C16 179.977 20.000 1
SA2 var_11 C14 O15 C16 C17 179.987 20.000 1
SA2 var_12 O15 C16 C17 C18 179.969 20.000 3
SA2 var_13 C16 C17 C18 C19 -179.985 20.000 3
SA2 var_14 C17 C18 C19 C20 -179.930 20.000 3
SA2 var_15 C18 C19 C20 O22 -0.061 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
SA2 chir_01 C2 C14 S1 C21 negativ
SA2 chir_02 S1 C2 O13 O12 negativ
SA2 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
SA2 plan-1 C20 0.020
SA2 plan-1 O23 0.020
SA2 plan-1 O22 0.020
SA2 plan-1 C19 0.020
SA2 plan-2 C16 0.020
SA2 plan-2 C17 0.020
SA2 plan-2 O24 0.020
SA2 plan-2 O15 0.020
SA2 plan-3 C9 0.020
SA2 plan-3 C3 0.020
SA2 plan-3 O10 0.020
SA2 plan-3 O11 0.020
SA2 plan-4 N4 0.020
SA2 plan-4 C3 0.020
SA2 plan-4 C5 0.020
SA2 plan-4 HN4 0.020
SA2 plan-4 H52 0.020
SA2 plan-5 C5 0.020
SA2 plan-5 N4 0.020
SA2 plan-5 C6 0.020
SA2 plan-5 H52 0.020
SA2 plan-5 C7 0.020
SA2 plan-5 H62 0.020
SA2 plan-5 HN4 0.020
SA2 plan-5 H7 0.020
SA2 plan-6 C7 0.020
SA2 plan-6 C6 0.020
SA2 plan-6 O8 0.020
SA2 plan-6 H7 0.020
SA2 plan-6 H62 0.020
# ------------------------------------------------------
|
