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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
SC5 SC5 '2-[((R)-{[4-(AMINOMETHYL)PHENYL]AMIN' non-polymer 50 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SC5
#
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
SC5 O2 O OH1 0.000 0.000 0.000 0.000
SC5 HO2 H H 0.000 -0.413 -0.475 0.734
SC5 C10 C CH1 0.000 -0.923 0.955 -0.528
SC5 H10 H H 0.000 -0.455 1.496 -1.362
SC5 O1 O OH1 0.000 -1.288 1.882 0.497
SC5 HO1 H H 0.000 -0.497 2.340 0.812
SC5 C9 C CH2 0.000 -2.175 0.230 -1.028
SC5 H91 H H 0.000 -1.896 -0.478 -1.812
SC5 H92 H H 0.000 -2.880 0.959 -1.432
SC5 N2 N NH1 0.000 -2.801 -0.493 0.087
SC5 HN2 H H 0.000 -2.439 -0.584 1.025
SC5 C11 C CH1 0.000 -4.054 -1.060 -0.428
SC5 H11 H H 0.000 -4.624 -1.504 0.400
SC5 N3 N NH1 0.000 -3.750 -2.096 -1.425
SC5 HN3 H H 0.000 -3.846 -2.016 -2.427
SC5 C8 C CH1 0.000 -3.279 -3.271 -0.680
SC5 H8 H H 0.000 -3.652 -3.225 0.353
SC5 C7 C CH3 0.000 -1.749 -3.289 -0.670
SC5 H73 H H 0.000 -1.389 -3.329 -1.665
SC5 H72 H H 0.000 -1.388 -2.411 -0.200
SC5 H71 H H 0.000 -1.408 -4.139 -0.137
SC5 C4 C CR6 0.000 -3.790 -4.524 -1.343
SC5 C3 C CR16 0.000 -3.821 -4.613 -2.722
SC5 H3 H H 0.000 -3.481 -3.782 -3.326
SC5 C2 C CR16 0.000 -4.287 -5.764 -3.331
SC5 H2 H H 0.000 -4.305 -5.836 -4.411
SC5 C5 C CR16 0.000 -4.234 -5.583 -0.572
SC5 H5 H H 0.000 -4.214 -5.512 0.508
SC5 C6 C CR16 0.000 -4.703 -6.732 -1.181
SC5 H6 H H 0.000 -5.051 -7.561 -0.577
SC5 C1 C CR16 0.000 -4.730 -6.823 -2.560
SC5 H1 H H 0.000 -5.097 -7.723 -3.037
SC5 N1 N NH1 0.000 -4.849 0.000 -1.054
SC5 HN1 H H 0.000 -4.898 0.067 -2.060
SC5 C15 C CR6 0.000 -5.539 0.917 -0.258
SC5 C14 C CR16 0.000 -5.494 0.810 1.127
SC5 H14 H H 0.000 -4.927 0.013 1.591
SC5 C16 C CR16 0.000 -6.276 1.936 -0.848
SC5 H16 H H 0.000 -6.316 2.020 -1.927
SC5 C17 C CR16 0.000 -6.957 2.841 -0.058
SC5 H17 H H 0.000 -7.532 3.636 -0.518
SC5 C18 C CR6 0.000 -6.906 2.735 1.320
SC5 C13 C CR16 0.000 -6.174 1.721 1.910
SC5 H13 H H 0.000 -6.135 1.641 2.990
SC5 C12 C CH2 0.000 -7.652 3.724 2.178
SC5 H121 H H 0.000 -7.708 4.684 1.660
SC5 H122 H H 0.000 -7.125 3.853 3.126
SC5 N4 N NH2 0.000 -9.010 3.224 2.434
SC5 HN42 H H 0.000 -9.814 3.711 2.056
SC5 HN41 H H 0.000 -9.151 2.388 2.990
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
SC5 O2 n/a C10 START
SC5 HO2 O2 . .
SC5 C10 O2 C9 .
SC5 H10 C10 . .
SC5 O1 C10 HO1 .
SC5 HO1 O1 . .
SC5 C9 C10 N2 .
SC5 H91 C9 . .
SC5 H92 C9 . .
SC5 N2 C9 C11 .
SC5 HN2 N2 . .
SC5 C11 N2 N1 .
SC5 H11 C11 . .
SC5 N3 C11 C8 .
SC5 HN3 N3 . .
SC5 C8 N3 C4 .
SC5 H8 C8 . .
SC5 C7 C8 H71 .
SC5 H73 C7 . .
SC5 H72 C7 . .
SC5 H71 C7 . .
SC5 C4 C8 C5 .
SC5 C3 C4 C2 .
SC5 H3 C3 . .
SC5 C2 C3 H2 .
SC5 H2 C2 . .
SC5 C5 C4 C6 .
SC5 H5 C5 . .
SC5 C6 C5 C1 .
SC5 H6 C6 . .
SC5 C1 C6 H1 .
SC5 H1 C1 . .
SC5 N1 C11 C15 .
SC5 HN1 N1 . .
SC5 C15 N1 C16 .
SC5 C14 C15 H14 .
SC5 H14 C14 . .
SC5 C16 C15 C17 .
SC5 H16 C16 . .
SC5 C17 C16 C18 .
SC5 H17 C17 . .
SC5 C18 C17 C12 .
SC5 C13 C18 H13 .
SC5 H13 C13 . .
SC5 C12 C18 N4 .
SC5 H121 C12 . .
SC5 H122 C12 . .
SC5 N4 C12 HN41 .
SC5 HN42 N4 . .
SC5 HN41 N4 . END
SC5 C1 C2 . ADD
SC5 C13 C14 . 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
SC5 C1 C2 single 1.390 0.020
SC5 C1 C6 double 1.390 0.020
SC5 H1 C1 single 1.083 0.020
SC5 C2 C3 double 1.390 0.020
SC5 H2 C2 single 1.083 0.020
SC5 C3 C4 single 1.390 0.020
SC5 H3 C3 single 1.083 0.020
SC5 C5 C4 double 1.390 0.020
SC5 C4 C8 single 1.480 0.020
SC5 C6 C5 single 1.390 0.020
SC5 H5 C5 single 1.083 0.020
SC5 H6 C6 single 1.083 0.020
SC5 C7 C8 single 1.524 0.020
SC5 H71 C7 single 1.059 0.020
SC5 H72 C7 single 1.059 0.020
SC5 H73 C7 single 1.059 0.020
SC5 C8 N3 single 1.450 0.020
SC5 H8 C8 single 1.099 0.020
SC5 C9 C10 single 1.524 0.020
SC5 N2 C9 single 1.450 0.020
SC5 H91 C9 single 1.092 0.020
SC5 H92 C9 single 1.092 0.020
SC5 O1 C10 single 1.432 0.020
SC5 C10 O2 single 1.432 0.020
SC5 H10 C10 single 1.099 0.020
SC5 HO1 O1 single 0.967 0.020
SC5 HO2 O2 single 0.967 0.020
SC5 N1 C11 single 1.450 0.020
SC5 C15 N1 single 1.350 0.020
SC5 HN1 N1 single 1.010 0.020
SC5 C11 N2 single 1.450 0.020
SC5 N3 C11 single 1.450 0.020
SC5 H11 C11 single 1.099 0.020
SC5 HN2 N2 single 1.010 0.020
SC5 HN3 N3 single 1.010 0.020
SC5 N4 C12 single 1.450 0.020
SC5 C12 C18 single 1.511 0.020
SC5 H121 C12 single 1.092 0.020
SC5 H122 C12 single 1.092 0.020
SC5 HN41 N4 single 1.010 0.020
SC5 HN42 N4 single 1.010 0.020
SC5 C13 C14 double 1.390 0.020
SC5 C13 C18 single 1.390 0.020
SC5 H13 C13 single 1.083 0.020
SC5 C14 C15 single 1.390 0.020
SC5 H14 C14 single 1.083 0.020
SC5 C16 C15 double 1.390 0.020
SC5 C17 C16 single 1.390 0.020
SC5 H16 C16 single 1.083 0.020
SC5 C18 C17 double 1.390 0.020
SC5 H17 C17 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
SC5 HO2 O2 C10 109.470 3.000
SC5 O2 C10 H10 109.470 3.000
SC5 O2 C10 O1 109.500 3.000
SC5 O2 C10 C9 109.470 3.000
SC5 H10 C10 O1 109.470 3.000
SC5 H10 C10 C9 108.340 3.000
SC5 O1 C10 C9 109.470 3.000
SC5 C10 O1 HO1 109.470 3.000
SC5 C10 C9 H91 109.470 3.000
SC5 C10 C9 H92 109.470 3.000
SC5 C10 C9 N2 110.000 3.000
SC5 H91 C9 H92 107.900 3.000
SC5 H91 C9 N2 109.470 3.000
SC5 H92 C9 N2 109.470 3.000
SC5 C9 N2 HN2 118.500 3.000
SC5 C9 N2 C11 120.000 3.000
SC5 HN2 N2 C11 118.500 3.000
SC5 N2 C11 H11 108.550 3.000
SC5 N2 C11 N3 109.470 3.000
SC5 N2 C11 N1 109.470 3.000
SC5 H11 C11 N3 108.550 3.000
SC5 H11 C11 N1 108.550 3.000
SC5 N3 C11 N1 109.470 3.000
SC5 C11 N3 HN3 118.500 3.000
SC5 C11 N3 C8 120.000 3.000
SC5 HN3 N3 C8 118.500 3.000
SC5 N3 C8 H8 108.550 3.000
SC5 N3 C8 C7 110.000 3.000
SC5 N3 C8 C4 109.470 3.000
SC5 H8 C8 C7 108.340 3.000
SC5 H8 C8 C4 109.470 3.000
SC5 C7 C8 C4 109.470 3.000
SC5 C8 C7 H73 109.470 3.000
SC5 C8 C7 H72 109.470 3.000
SC5 C8 C7 H71 109.470 3.000
SC5 H73 C7 H72 109.470 3.000
SC5 H73 C7 H71 109.470 3.000
SC5 H72 C7 H71 109.470 3.000
SC5 C8 C4 C3 120.000 3.000
SC5 C8 C4 C5 120.000 3.000
SC5 C3 C4 C5 120.000 3.000
SC5 C4 C3 H3 120.000 3.000
SC5 C4 C3 C2 120.000 3.000
SC5 H3 C3 C2 120.000 3.000
SC5 C3 C2 H2 120.000 3.000
SC5 C3 C2 C1 120.000 3.000
SC5 H2 C2 C1 120.000 3.000
SC5 C4 C5 H5 120.000 3.000
SC5 C4 C5 C6 120.000 3.000
SC5 H5 C5 C6 120.000 3.000
SC5 C5 C6 H6 120.000 3.000
SC5 C5 C6 C1 120.000 3.000
SC5 H6 C6 C1 120.000 3.000
SC5 C6 C1 H1 120.000 3.000
SC5 C6 C1 C2 120.000 3.000
SC5 H1 C1 C2 120.000 3.000
SC5 C11 N1 HN1 118.500 3.000
SC5 C11 N1 C15 120.000 3.000
SC5 HN1 N1 C15 120.000 3.000
SC5 N1 C15 C14 120.000 3.000
SC5 N1 C15 C16 120.000 3.000
SC5 C14 C15 C16 120.000 3.000
SC5 C15 C14 H14 120.000 3.000
SC5 C15 C14 C13 120.000 3.000
SC5 H14 C14 C13 120.000 3.000
SC5 C15 C16 H16 120.000 3.000
SC5 C15 C16 C17 120.000 3.000
SC5 H16 C16 C17 120.000 3.000
SC5 C16 C17 H17 120.000 3.000
SC5 C16 C17 C18 120.000 3.000
SC5 H17 C17 C18 120.000 3.000
SC5 C17 C18 C13 120.000 3.000
SC5 C17 C18 C12 120.000 3.000
SC5 C13 C18 C12 120.000 3.000
SC5 C18 C13 H13 120.000 3.000
SC5 C18 C13 C14 120.000 3.000
SC5 H13 C13 C14 120.000 3.000
SC5 C18 C12 H121 109.470 3.000
SC5 C18 C12 H122 109.470 3.000
SC5 C18 C12 N4 109.500 3.000
SC5 H121 C12 H122 107.900 3.000
SC5 H121 C12 N4 109.470 3.000
SC5 H122 C12 N4 109.470 3.000
SC5 C12 N4 HN42 120.000 3.000
SC5 C12 N4 HN41 120.000 3.000
SC5 HN42 N4 HN41 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
SC5 var_1 HO2 O2 C10 C9 -60.012 20.000 1
SC5 var_2 O2 C10 O1 HO1 60.099 20.000 1
SC5 var_3 O2 C10 C9 N2 59.984 20.000 3
SC5 var_4 C10 C9 N2 C11 174.850 20.000 3
SC5 var_5 C9 N2 C11 N1 -52.867 20.000 3
SC5 var_6 N2 C11 N3 C8 74.707 20.000 3
SC5 var_7 C11 N3 C8 C4 142.746 20.000 3
SC5 var_8 N3 C8 C7 H71 -179.706 20.000 3
SC5 var_9 N3 C8 C4 C5 -140.041 20.000 1
SC5 CONST_1 C8 C4 C3 C2 180.000 0.000 0
SC5 CONST_2 C4 C3 C2 C1 0.000 0.000 0
SC5 CONST_3 C8 C4 C5 C6 180.000 0.000 0
SC5 CONST_4 C4 C5 C6 C1 0.000 0.000 0
SC5 CONST_5 C5 C6 C1 C2 0.000 0.000 0
SC5 CONST_6 C6 C1 C2 C3 0.000 0.000 0
SC5 var_10 N2 C11 N1 C15 -75.957 20.000 3
SC5 var_11 C11 N1 C15 C16 178.973 20.000 1
SC5 CONST_7 N1 C15 C14 C13 180.000 0.000 0
SC5 CONST_8 N1 C15 C16 C17 180.000 0.000 0
SC5 CONST_9 C15 C16 C17 C18 0.000 0.000 0
SC5 CONST_10 C16 C17 C18 C12 180.000 0.000 0
SC5 CONST_11 C17 C18 C13 C14 0.000 0.000 0
SC5 CONST_12 C18 C13 C14 C15 0.000 0.000 0
SC5 var_12 C17 C18 C12 N4 90.008 20.000 2
SC5 var_13 C18 C12 N4 HN41 66.234 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
SC5 chir_01 C8 C4 C7 N3 negativ
SC5 chir_02 C10 C9 O1 O2 negativ
SC5 chir_03 C11 N1 N2 N3 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
SC5 plan-1 C1 0.020
SC5 plan-1 C2 0.020
SC5 plan-1 C6 0.020
SC5 plan-1 H1 0.020
SC5 plan-1 C3 0.020
SC5 plan-1 C4 0.020
SC5 plan-1 C5 0.020
SC5 plan-1 H2 0.020
SC5 plan-1 H3 0.020
SC5 plan-1 C8 0.020
SC5 plan-1 H5 0.020
SC5 plan-1 H6 0.020
SC5 plan-2 N1 0.020
SC5 plan-2 C11 0.020
SC5 plan-2 C15 0.020
SC5 plan-2 HN1 0.020
SC5 plan-3 N2 0.020
SC5 plan-3 C9 0.020
SC5 plan-3 C11 0.020
SC5 plan-3 HN2 0.020
SC5 plan-4 N3 0.020
SC5 plan-4 C8 0.020
SC5 plan-4 C11 0.020
SC5 plan-4 HN3 0.020
SC5 plan-5 N4 0.020
SC5 plan-5 C12 0.020
SC5 plan-5 HN41 0.020
SC5 plan-5 HN42 0.020
SC5 plan-6 C13 0.020
SC5 plan-6 C14 0.020
SC5 plan-6 C18 0.020
SC5 plan-6 H13 0.020
SC5 plan-6 C15 0.020
SC5 plan-6 C16 0.020
SC5 plan-6 C17 0.020
SC5 plan-6 H14 0.020
SC5 plan-6 N1 0.020
SC5 plan-6 H16 0.020
SC5 plan-6 H17 0.020
SC5 plan-6 C12 0.020
SC5 plan-6 HN1 0.020
# ------------------------------------------------------
|
