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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
S14 S14 '6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAM' non-polymer 56 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_S14
#
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
S14 F53 F F 0.000 0.000 0.000 0.000
S14 C44 C CH1 0.000 -0.530 -1.104 0.676
S14 H44 H H 0.000 -0.004 -2.024 0.386
S14 C43 C CH2 0.000 -2.045 -1.238 0.414
S14 H432 H H 0.000 -2.237 -2.000 -0.344
S14 H431 H H 0.000 -2.463 -0.285 0.084
S14 C45 C CH2 0.000 -0.458 -0.894 2.212
S14 H451 H H 0.000 -0.641 0.139 2.514
S14 H452 H H 0.000 0.480 -1.240 2.650
S14 C46 C CH2 0.000 -1.622 -1.790 2.704
S14 H461 H H 0.000 -2.003 -1.462 3.672
S14 H462 H H 0.000 -1.324 -2.839 2.768
S14 N27 N N 0.000 -2.673 -1.638 1.682
S14 C26 C C 0.000 -3.992 -1.838 1.876
S14 O32 O O 0.000 -4.390 -2.274 2.936
S14 C25 C CH1 0.000 -4.972 -1.518 0.777
S14 H25 H H 0.000 -4.424 -1.272 -0.143
S14 N30 N NH2 0.000 -5.835 -2.684 0.537
S14 H302 H H 0.000 -6.843 -2.589 0.563
S14 H301 H H 0.000 -5.426 -3.591 0.343
S14 C24 C CH1 0.000 -5.833 -0.324 1.192
S14 H24 H H 0.000 -6.311 -0.535 2.159
S14 C28 C C 0.000 -4.966 0.901 1.317
S14 N34 N N 0.000 -5.352 1.922 2.108
S14 C39 C CH3 0.000 -6.615 1.840 2.845
S14 H393 H H 0.000 -6.425 1.913 3.885
S14 H392 H H 0.000 -7.252 2.634 2.548
S14 H391 H H 0.000 -7.088 0.915 2.638
S14 C35 C CH3 0.000 -4.508 3.114 2.230
S14 H353 H H 0.000 -3.559 2.840 2.612
S14 H352 H H 0.000 -4.386 3.562 1.277
S14 H351 H H 0.000 -4.965 3.808 2.888
S14 O33 O O 0.000 -3.920 0.968 0.707
S14 C17 C CR6 0.000 -6.895 -0.084 0.150
S14 C16 C CR16 0.000 -8.232 -0.151 0.499
S14 H16 H H 0.000 -8.513 -0.376 1.521
S14 C15 C CR16 0.000 -9.208 0.068 -0.451
S14 H15 H H 0.000 -10.254 0.015 -0.177
S14 C18 C CR16 0.000 -6.529 0.209 -1.152
S14 H18 H H 0.000 -5.481 0.268 -1.418
S14 C19 C CR16 0.000 -7.497 0.425 -2.111
S14 H19 H H 0.000 -7.210 0.646 -3.132
S14 C14 C CR6 0.000 -8.845 0.358 -1.764
S14 C4 C CR6 0.000 -9.891 0.595 -2.792
S14 C3 C CR16 0.000 -10.764 -0.451 -3.165
S14 H3 H H 0.000 -10.674 -1.427 -2.705
S14 C2 C CR16 0.000 -11.717 -0.224 -4.106
S14 H2 H H 0.000 -12.393 -1.017 -4.402
S14 C5 C CR16 0.000 -10.013 1.822 -3.371
S14 H5 H H 0.000 -9.349 2.625 -3.075
S14 N6 N NR56 0.000 -10.963 2.046 -4.315
S14 N7 N NRD5 0.000 -11.316 3.175 -5.069
S14 C8 C CR15 0.000 -12.324 2.827 -5.834
S14 H8 H H 0.000 -12.827 3.479 -6.538
S14 N9 N NRD5 0.000 -12.631 1.556 -5.615
S14 C1 C CR56 0.000 -11.819 1.052 -4.694
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
S14 F53 n/a C44 START
S14 C44 F53 C45 .
S14 H44 C44 . .
S14 C43 C44 H431 .
S14 H432 C43 . .
S14 H431 C43 . .
S14 C45 C44 C46 .
S14 H451 C45 . .
S14 H452 C45 . .
S14 C46 C45 N27 .
S14 H461 C46 . .
S14 H462 C46 . .
S14 N27 C46 C26 .
S14 C26 N27 C25 .
S14 O32 C26 . .
S14 C25 C26 C24 .
S14 H25 C25 . .
S14 N30 C25 H301 .
S14 H302 N30 . .
S14 H301 N30 . .
S14 C24 C25 C17 .
S14 H24 C24 . .
S14 C28 C24 O33 .
S14 N34 C28 C35 .
S14 C39 N34 H391 .
S14 H393 C39 . .
S14 H392 C39 . .
S14 H391 C39 . .
S14 C35 N34 H351 .
S14 H353 C35 . .
S14 H352 C35 . .
S14 H351 C35 . .
S14 O33 C28 . .
S14 C17 C24 C18 .
S14 C16 C17 C15 .
S14 H16 C16 . .
S14 C15 C16 H15 .
S14 H15 C15 . .
S14 C18 C17 C19 .
S14 H18 C18 . .
S14 C19 C18 C14 .
S14 H19 C19 . .
S14 C14 C19 C4 .
S14 C4 C14 C5 .
S14 C3 C4 C2 .
S14 H3 C3 . .
S14 C2 C3 H2 .
S14 H2 C2 . .
S14 C5 C4 N6 .
S14 H5 C5 . .
S14 N6 C5 N7 .
S14 N7 N6 C8 .
S14 C8 N7 N9 .
S14 H8 C8 . .
S14 N9 C8 C1 .
S14 C1 N9 . END
S14 C1 C2 . ADD
S14 C1 N6 . ADD
S14 C14 C15 . ADD
S14 N27 C43 . 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
S14 C1 C2 single 1.390 0.020
S14 C1 N6 single 1.337 0.020
S14 C1 N9 double 1.350 0.020
S14 C2 C3 double 1.390 0.020
S14 H2 C2 single 1.083 0.020
S14 C3 C4 single 1.390 0.020
S14 H3 C3 single 1.083 0.020
S14 C5 C4 double 1.390 0.020
S14 C4 C14 single 1.487 0.020
S14 N6 C5 single 1.337 0.020
S14 H5 C5 single 1.083 0.020
S14 N7 N6 single 1.402 0.020
S14 C8 N7 double 1.350 0.020
S14 N9 C8 single 1.350 0.020
S14 H8 C8 single 1.083 0.020
S14 C14 C15 double 1.390 0.020
S14 C14 C19 single 1.390 0.020
S14 C15 C16 single 1.390 0.020
S14 H15 C15 single 1.083 0.020
S14 C16 C17 double 1.390 0.020
S14 H16 C16 single 1.083 0.020
S14 C18 C17 single 1.390 0.020
S14 C17 C24 single 1.480 0.020
S14 C19 C18 double 1.390 0.020
S14 H18 C18 single 1.083 0.020
S14 H19 C19 single 1.083 0.020
S14 C24 C25 single 1.524 0.020
S14 C28 C24 single 1.500 0.020
S14 H24 C24 single 1.099 0.020
S14 C25 C26 single 1.500 0.020
S14 N30 C25 single 1.450 0.020
S14 H25 C25 single 1.099 0.020
S14 C26 N27 single 1.330 0.020
S14 O32 C26 double 1.220 0.020
S14 N27 C43 single 1.455 0.020
S14 N27 C46 single 1.455 0.020
S14 O33 C28 double 1.220 0.020
S14 N34 C28 single 1.330 0.020
S14 H301 N30 single 1.010 0.020
S14 H302 N30 single 1.010 0.020
S14 C35 N34 single 1.455 0.020
S14 C39 N34 single 1.455 0.020
S14 H351 C35 single 1.059 0.020
S14 H352 C35 single 1.059 0.020
S14 H353 C35 single 1.059 0.020
S14 H391 C39 single 1.059 0.020
S14 H392 C39 single 1.059 0.020
S14 H393 C39 single 1.059 0.020
S14 C43 C44 single 1.524 0.020
S14 H431 C43 single 1.092 0.020
S14 H432 C43 single 1.092 0.020
S14 C45 C44 single 1.524 0.020
S14 C44 F53 single 1.370 0.020
S14 H44 C44 single 1.099 0.020
S14 C46 C45 single 1.524 0.020
S14 H451 C45 single 1.092 0.020
S14 H452 C45 single 1.092 0.020
S14 H461 C46 single 1.092 0.020
S14 H462 C46 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
S14 F53 C44 H44 109.500 3.000
S14 F53 C44 C43 109.500 3.000
S14 F53 C44 C45 109.500 3.000
S14 H44 C44 C43 108.340 3.000
S14 H44 C44 C45 108.340 3.000
S14 C43 C44 C45 109.470 3.000
S14 C44 C43 H432 109.470 3.000
S14 C44 C43 H431 109.470 3.000
S14 C44 C43 N27 105.000 3.000
S14 H432 C43 H431 107.900 3.000
S14 H432 C43 N27 109.470 3.000
S14 H431 C43 N27 109.470 3.000
S14 C44 C45 H451 109.470 3.000
S14 C44 C45 H452 109.470 3.000
S14 C44 C45 C46 111.000 3.000
S14 H451 C45 H452 107.900 3.000
S14 H451 C45 C46 109.470 3.000
S14 H452 C45 C46 109.470 3.000
S14 C45 C46 H461 109.470 3.000
S14 C45 C46 H462 109.470 3.000
S14 C45 C46 N27 105.000 3.000
S14 H461 C46 H462 107.900 3.000
S14 H461 C46 N27 109.470 3.000
S14 H462 C46 N27 109.470 3.000
S14 C46 N27 C26 127.000 3.000
S14 C46 N27 C43 120.000 3.000
S14 C26 N27 C43 127.000 3.000
S14 N27 C26 O32 123.000 3.000
S14 N27 C26 C25 116.500 3.000
S14 O32 C26 C25 120.500 3.000
S14 C26 C25 H25 108.810 3.000
S14 C26 C25 N30 109.470 3.000
S14 C26 C25 C24 109.470 3.000
S14 H25 C25 N30 109.470 3.000
S14 H25 C25 C24 108.340 3.000
S14 N30 C25 C24 109.470 3.000
S14 C25 N30 H302 120.000 3.000
S14 C25 N30 H301 120.000 3.000
S14 H302 N30 H301 120.000 3.000
S14 C25 C24 H24 108.340 3.000
S14 C25 C24 C28 109.470 3.000
S14 C25 C24 C17 109.470 3.000
S14 H24 C24 C28 108.810 3.000
S14 H24 C24 C17 109.470 3.000
S14 C28 C24 C17 109.500 3.000
S14 C24 C28 N34 116.500 3.000
S14 C24 C28 O33 120.500 3.000
S14 N34 C28 O33 123.000 3.000
S14 C28 N34 C39 127.000 3.000
S14 C28 N34 C35 127.000 3.000
S14 C39 N34 C35 120.000 3.000
S14 N34 C39 H393 109.470 3.000
S14 N34 C39 H392 109.470 3.000
S14 N34 C39 H391 109.470 3.000
S14 H393 C39 H392 109.470 3.000
S14 H393 C39 H391 109.470 3.000
S14 H392 C39 H391 109.470 3.000
S14 N34 C35 H353 109.470 3.000
S14 N34 C35 H352 109.470 3.000
S14 N34 C35 H351 109.470 3.000
S14 H353 C35 H352 109.470 3.000
S14 H353 C35 H351 109.470 3.000
S14 H352 C35 H351 109.470 3.000
S14 C24 C17 C16 120.000 3.000
S14 C24 C17 C18 120.000 3.000
S14 C16 C17 C18 120.000 3.000
S14 C17 C16 H16 120.000 3.000
S14 C17 C16 C15 120.000 3.000
S14 H16 C16 C15 120.000 3.000
S14 C16 C15 H15 120.000 3.000
S14 C16 C15 C14 120.000 3.000
S14 H15 C15 C14 120.000 3.000
S14 C17 C18 H18 120.000 3.000
S14 C17 C18 C19 120.000 3.000
S14 H18 C18 C19 120.000 3.000
S14 C18 C19 H19 120.000 3.000
S14 C18 C19 C14 120.000 3.000
S14 H19 C19 C14 120.000 3.000
S14 C19 C14 C4 120.000 3.000
S14 C19 C14 C15 120.000 3.000
S14 C4 C14 C15 120.000 3.000
S14 C14 C4 C3 120.000 3.000
S14 C14 C4 C5 120.000 3.000
S14 C3 C4 C5 120.000 3.000
S14 C4 C3 H3 120.000 3.000
S14 C4 C3 C2 120.000 3.000
S14 H3 C3 C2 120.000 3.000
S14 C3 C2 H2 120.000 3.000
S14 C3 C2 C1 120.000 3.000
S14 H2 C2 C1 120.000 3.000
S14 C4 C5 H5 120.000 3.000
S14 C4 C5 N6 120.000 3.000
S14 H5 C5 N6 120.000 3.000
S14 C5 N6 N7 120.000 3.000
S14 C5 N6 C1 120.000 3.000
S14 N7 N6 C1 120.000 3.000
S14 N6 N7 C8 108.000 3.000
S14 N7 C8 H8 126.000 3.000
S14 N7 C8 N9 108.000 3.000
S14 H8 C8 N9 126.000 3.000
S14 C8 N9 C1 108.000 3.000
S14 N9 C1 C2 132.000 3.000
S14 N9 C1 N6 108.000 3.000
S14 C2 C1 N6 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
S14 var_1 F53 C44 C43 N27 -150.000 20.000 3
S14 var_2 F53 C44 C45 C46 150.000 20.000 3
S14 var_3 C44 C45 C46 N27 -30.000 20.000 3
S14 var_4 C45 C46 N27 C26 -150.000 20.000 1
S14 var_5 C46 N27 C43 C44 0.000 20.000 1
S14 CONST_1 C46 N27 C26 C25 180.000 0.000 0
S14 var_6 N27 C26 C25 C24 -112.102 20.000 3
S14 var_7 C26 C25 N30 H301 -53.802 20.000 1
S14 var_8 C26 C25 C24 C17 -174.893 20.000 3
S14 var_9 C25 C24 C28 O33 24.166 20.000 3
S14 CONST_2 C24 C28 N34 C35 180.000 0.000 0
S14 var_10 C28 N34 C39 H391 0.045 20.000 1
S14 var_11 C28 N34 C35 H351 -179.965 20.000 1
S14 var_12 C25 C24 C17 C18 -60.287 20.000 1
S14 CONST_3 C24 C17 C16 C15 180.000 0.000 0
S14 CONST_4 C17 C16 C15 C14 0.000 0.000 0
S14 CONST_5 C24 C17 C18 C19 180.000 0.000 0
S14 CONST_6 C17 C18 C19 C14 0.000 0.000 0
S14 CONST_7 C18 C19 C14 C4 180.000 0.000 0
S14 CONST_8 C19 C14 C15 C16 0.000 0.000 0
S14 CONST_9 C19 C14 C4 C5 0.000 0.000 0
S14 CONST_10 C14 C4 C3 C2 180.000 0.000 0
S14 CONST_11 C4 C3 C2 C1 0.000 0.000 0
S14 CONST_12 C14 C4 C5 N6 180.000 0.000 0
S14 CONST_13 C4 C5 N6 N7 180.000 0.000 0
S14 CONST_14 C5 N6 N7 C8 180.000 0.000 0
S14 CONST_15 N6 N7 C8 N9 0.000 0.000 0
S14 CONST_16 N7 C8 N9 C1 0.000 0.000 0
S14 CONST_17 C8 N9 C1 C2 180.000 0.000 0
S14 CONST_18 N9 C1 C2 C3 180.000 0.000 0
S14 CONST_19 N9 C1 N6 C5 180.000 0.000 0
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
S14 chir_01 C24 C17 C25 C28 negativ
S14 chir_02 C25 C24 C26 N30 negativ
S14 chir_03 C44 C43 C45 F53 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
S14 plan-1 C1 0.020
S14 plan-1 C2 0.020
S14 plan-1 N6 0.020
S14 plan-1 N9 0.020
S14 plan-1 N7 0.020
S14 plan-1 C8 0.020
S14 plan-1 C3 0.020
S14 plan-1 H2 0.020
S14 plan-1 C4 0.020
S14 plan-1 C5 0.020
S14 plan-1 H3 0.020
S14 plan-1 C14 0.020
S14 plan-1 H5 0.020
S14 plan-1 H8 0.020
S14 plan-2 C14 0.020
S14 plan-2 C4 0.020
S14 plan-2 C15 0.020
S14 plan-2 C19 0.020
S14 plan-2 C16 0.020
S14 plan-2 C17 0.020
S14 plan-2 C18 0.020
S14 plan-2 H15 0.020
S14 plan-2 H16 0.020
S14 plan-2 C24 0.020
S14 plan-2 H18 0.020
S14 plan-2 H19 0.020
S14 plan-3 C26 0.020
S14 plan-3 C25 0.020
S14 plan-3 N27 0.020
S14 plan-3 O32 0.020
S14 plan-4 N27 0.020
S14 plan-4 C26 0.020
S14 plan-4 C43 0.020
S14 plan-4 C46 0.020
S14 plan-5 C28 0.020
S14 plan-5 C24 0.020
S14 plan-5 O33 0.020
S14 plan-5 N34 0.020
S14 plan-6 N30 0.020
S14 plan-6 C25 0.020
S14 plan-6 H301 0.020
S14 plan-6 H302 0.020
S14 plan-7 N34 0.020
S14 plan-7 C28 0.020
S14 plan-7 C35 0.020
S14 plan-7 C39 0.020
# ------------------------------------------------------
|
