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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
SPH SPH 'SPHINGOSINE ' non-polymer 58 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPH
#
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
SPH O3 O OH1 0.000 0.000 0.000 0.000
SPH HO3 H H 0.000 0.786 0.502 0.253
SPH C3 C CH1 0.000 -0.435 0.419 -1.295
SPH H3 H H 0.000 -1.329 -0.152 -1.582
SPH C2 C CH1 0.000 0.678 0.169 -2.314
SPH H2 H H 0.000 1.572 0.740 -2.026
SPH N2 N NH2 0.000 0.229 0.600 -3.645
SPH HN22 H H 0.000 -0.658 1.077 -3.756
SPH HN21 H H 0.000 0.804 0.422 -4.460
SPH C1 C CH2 0.000 1.014 -1.323 -2.346
SPH H11 H H 0.000 0.152 -1.882 -2.716
SPH H12 H H 0.000 1.260 -1.663 -1.338
SPH O1 O OH1 0.000 2.131 -1.541 -3.210
SPH HO1 H H 0.000 2.343 -2.484 -3.231
SPH C4 C C1 0.000 -0.767 1.889 -1.263
SPH H4 H H 0.000 0.016 2.614 -1.124
SPH C5 C C1 0.000 -2.008 2.284 -1.403
SPH H5 H H 0.000 -2.231 3.332 -1.508
SPH C6 C CH2 0.000 -3.123 1.271 -1.420
SPH H61 H H 0.000 -2.724 0.286 -1.170
SPH H62 H H 0.000 -3.571 1.239 -2.415
SPH C7 C CH2 0.000 -4.187 1.667 -0.393
SPH H71 H H 0.000 -4.584 2.652 -0.644
SPH H72 H H 0.000 -3.738 1.699 0.601
SPH C8 C CH2 0.000 -5.320 0.639 -0.411
SPH H81 H H 0.000 -4.920 -0.347 -0.161
SPH H82 H H 0.000 -5.767 0.607 -1.406
SPH C9 C CH2 0.000 -6.383 1.035 0.616
SPH H91 H H 0.000 -6.781 2.020 0.365
SPH H92 H H 0.000 -5.934 1.066 1.610
SPH C10 C CH2 0.000 -7.516 0.007 0.598
SPH H101 H H 0.000 -7.116 -0.979 0.847
SPH H102 H H 0.000 -7.963 -0.024 -0.397
SPH C11 C CH2 0.000 -8.579 0.401 1.625
SPH H111 H H 0.000 -8.977 1.387 1.375
SPH H112 H H 0.000 -8.130 0.433 2.619
SPH C12 C CH2 0.000 -9.713 -0.627 1.608
SPH H121 H H 0.000 -9.314 -1.612 1.857
SPH H122 H H 0.000 -10.160 -0.658 0.612
SPH C13 C CH2 0.000 -10.777 -0.231 2.634
SPH H131 H H 0.000 -11.174 0.755 2.384
SPH H132 H H 0.000 -10.328 -0.199 3.629
SPH C14 C CH2 0.000 -11.910 -1.259 2.617
SPH H141 H H 0.000 -11.510 -2.244 2.866
SPH H142 H H 0.000 -12.357 -1.290 1.621
SPH C15 C CH2 0.000 -12.973 -0.863 3.643
SPH H151 H H 0.000 -13.371 0.123 3.393
SPH H152 H H 0.000 -12.524 -0.831 4.638
SPH C16 C CH2 0.000 -14.106 -1.892 3.626
SPH H161 H H 0.000 -13.706 -2.877 3.876
SPH H162 H H 0.000 -14.553 -1.924 2.630
SPH C17 C CH2 0.000 -15.169 -1.496 4.652
SPH H171 H H 0.000 -15.567 -0.510 4.402
SPH H172 H H 0.000 -14.720 -1.464 5.647
SPH C18 C CH3 0.000 -16.302 -2.524 4.635
SPH H183 H H 0.000 -15.918 -3.482 4.878
SPH H182 H H 0.000 -17.041 -2.253 5.346
SPH H181 H H 0.000 -16.740 -2.556 3.670
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
SPH O3 n/a C3 START
SPH HO3 O3 . .
SPH C3 O3 C4 .
SPH H3 C3 . .
SPH C2 C3 C1 .
SPH H2 C2 . .
SPH N2 C2 HN21 .
SPH HN22 N2 . .
SPH HN21 N2 . .
SPH C1 C2 O1 .
SPH H11 C1 . .
SPH H12 C1 . .
SPH O1 C1 HO1 .
SPH HO1 O1 . .
SPH C4 C3 C5 .
SPH H4 C4 . .
SPH C5 C4 C6 .
SPH H5 C5 . .
SPH C6 C5 C7 .
SPH H61 C6 . .
SPH H62 C6 . .
SPH C7 C6 C8 .
SPH H71 C7 . .
SPH H72 C7 . .
SPH C8 C7 C9 .
SPH H81 C8 . .
SPH H82 C8 . .
SPH C9 C8 C10 .
SPH H91 C9 . .
SPH H92 C9 . .
SPH C10 C9 C11 .
SPH H101 C10 . .
SPH H102 C10 . .
SPH C11 C10 C12 .
SPH H111 C11 . .
SPH H112 C11 . .
SPH C12 C11 C13 .
SPH H121 C12 . .
SPH H122 C12 . .
SPH C13 C12 C14 .
SPH H131 C13 . .
SPH H132 C13 . .
SPH C14 C13 C15 .
SPH H141 C14 . .
SPH H142 C14 . .
SPH C15 C14 C16 .
SPH H151 C15 . .
SPH H152 C15 . .
SPH C16 C15 C17 .
SPH H161 C16 . .
SPH H162 C16 . .
SPH C17 C16 C18 .
SPH H171 C17 . .
SPH H172 C17 . .
SPH C18 C17 H181 .
SPH H183 C18 . .
SPH H182 C18 . .
SPH H181 C18 . 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
SPH O1 C1 single 1.432 0.020
SPH C1 C2 single 1.524 0.020
SPH H11 C1 single 1.092 0.020
SPH H12 C1 single 1.092 0.020
SPH HO1 O1 single 0.967 0.020
SPH N2 C2 single 1.450 0.020
SPH C2 C3 single 1.524 0.020
SPH H2 C2 single 1.099 0.020
SPH HN21 N2 single 1.010 0.020
SPH HN22 N2 single 1.010 0.020
SPH C3 O3 single 1.432 0.020
SPH C4 C3 single 1.510 0.020
SPH H3 C3 single 1.099 0.020
SPH HO3 O3 single 0.967 0.020
SPH C5 C4 double 1.330 0.020
SPH H4 C4 single 1.077 0.020
SPH C6 C5 single 1.510 0.020
SPH H5 C5 single 1.077 0.020
SPH C7 C6 single 1.524 0.020
SPH H61 C6 single 1.092 0.020
SPH H62 C6 single 1.092 0.020
SPH C8 C7 single 1.524 0.020
SPH H71 C7 single 1.092 0.020
SPH H72 C7 single 1.092 0.020
SPH C9 C8 single 1.524 0.020
SPH H81 C8 single 1.092 0.020
SPH H82 C8 single 1.092 0.020
SPH C10 C9 single 1.524 0.020
SPH H91 C9 single 1.092 0.020
SPH H92 C9 single 1.092 0.020
SPH C11 C10 single 1.524 0.020
SPH H101 C10 single 1.092 0.020
SPH H102 C10 single 1.092 0.020
SPH C12 C11 single 1.524 0.020
SPH H111 C11 single 1.092 0.020
SPH H112 C11 single 1.092 0.020
SPH C13 C12 single 1.524 0.020
SPH H121 C12 single 1.092 0.020
SPH H122 C12 single 1.092 0.020
SPH C14 C13 single 1.524 0.020
SPH H131 C13 single 1.092 0.020
SPH H132 C13 single 1.092 0.020
SPH C15 C14 single 1.524 0.020
SPH H141 C14 single 1.092 0.020
SPH H142 C14 single 1.092 0.020
SPH C16 C15 single 1.524 0.020
SPH H151 C15 single 1.092 0.020
SPH H152 C15 single 1.092 0.020
SPH C17 C16 single 1.524 0.020
SPH H161 C16 single 1.092 0.020
SPH H162 C16 single 1.092 0.020
SPH C18 C17 single 1.513 0.020
SPH H171 C17 single 1.092 0.020
SPH H172 C17 single 1.092 0.020
SPH H181 C18 single 1.059 0.020
SPH H182 C18 single 1.059 0.020
SPH H183 C18 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
SPH HO3 O3 C3 109.470 3.000
SPH O3 C3 H3 109.470 3.000
SPH O3 C3 C2 109.470 3.000
SPH O3 C3 C4 109.470 3.000
SPH H3 C3 C2 108.340 3.000
SPH H3 C3 C4 108.810 3.000
SPH C2 C3 C4 109.470 3.000
SPH C3 C2 H2 108.340 3.000
SPH C3 C2 N2 109.470 3.000
SPH C3 C2 C1 111.000 3.000
SPH H2 C2 N2 109.470 3.000
SPH H2 C2 C1 108.340 3.000
SPH N2 C2 C1 109.470 3.000
SPH C2 N2 HN22 120.000 3.000
SPH C2 N2 HN21 120.000 3.000
SPH HN22 N2 HN21 120.000 3.000
SPH C2 C1 H11 109.470 3.000
SPH C2 C1 H12 109.470 3.000
SPH C2 C1 O1 109.470 3.000
SPH H11 C1 H12 107.900 3.000
SPH H11 C1 O1 109.470 3.000
SPH H12 C1 O1 109.470 3.000
SPH C1 O1 HO1 109.470 3.000
SPH C3 C4 H4 120.000 3.000
SPH C3 C4 C5 120.000 3.000
SPH H4 C4 C5 120.000 3.000
SPH C4 C5 H5 120.000 3.000
SPH C4 C5 C6 120.000 3.000
SPH H5 C5 C6 120.000 3.000
SPH C5 C6 H61 109.470 3.000
SPH C5 C6 H62 109.470 3.000
SPH C5 C6 C7 109.470 3.000
SPH H61 C6 H62 107.900 3.000
SPH H61 C6 C7 109.470 3.000
SPH H62 C6 C7 109.470 3.000
SPH C6 C7 H71 109.470 3.000
SPH C6 C7 H72 109.470 3.000
SPH C6 C7 C8 111.000 3.000
SPH H71 C7 H72 107.900 3.000
SPH H71 C7 C8 109.470 3.000
SPH H72 C7 C8 109.470 3.000
SPH C7 C8 H81 109.470 3.000
SPH C7 C8 H82 109.470 3.000
SPH C7 C8 C9 111.000 3.000
SPH H81 C8 H82 107.900 3.000
SPH H81 C8 C9 109.470 3.000
SPH H82 C8 C9 109.470 3.000
SPH C8 C9 H91 109.470 3.000
SPH C8 C9 H92 109.470 3.000
SPH C8 C9 C10 111.000 3.000
SPH H91 C9 H92 107.900 3.000
SPH H91 C9 C10 109.470 3.000
SPH H92 C9 C10 109.470 3.000
SPH C9 C10 H101 109.470 3.000
SPH C9 C10 H102 109.470 3.000
SPH C9 C10 C11 111.000 3.000
SPH H101 C10 H102 107.900 3.000
SPH H101 C10 C11 109.470 3.000
SPH H102 C10 C11 109.470 3.000
SPH C10 C11 H111 109.470 3.000
SPH C10 C11 H112 109.470 3.000
SPH C10 C11 C12 111.000 3.000
SPH H111 C11 H112 107.900 3.000
SPH H111 C11 C12 109.470 3.000
SPH H112 C11 C12 109.470 3.000
SPH C11 C12 H121 109.470 3.000
SPH C11 C12 H122 109.470 3.000
SPH C11 C12 C13 111.000 3.000
SPH H121 C12 H122 107.900 3.000
SPH H121 C12 C13 109.470 3.000
SPH H122 C12 C13 109.470 3.000
SPH C12 C13 H131 109.470 3.000
SPH C12 C13 H132 109.470 3.000
SPH C12 C13 C14 111.000 3.000
SPH H131 C13 H132 107.900 3.000
SPH H131 C13 C14 109.470 3.000
SPH H132 C13 C14 109.470 3.000
SPH C13 C14 H141 109.470 3.000
SPH C13 C14 H142 109.470 3.000
SPH C13 C14 C15 111.000 3.000
SPH H141 C14 H142 107.900 3.000
SPH H141 C14 C15 109.470 3.000
SPH H142 C14 C15 109.470 3.000
SPH C14 C15 H151 109.470 3.000
SPH C14 C15 H152 109.470 3.000
SPH C14 C15 C16 111.000 3.000
SPH H151 C15 H152 107.900 3.000
SPH H151 C15 C16 109.470 3.000
SPH H152 C15 C16 109.470 3.000
SPH C15 C16 H161 109.470 3.000
SPH C15 C16 H162 109.470 3.000
SPH C15 C16 C17 111.000 3.000
SPH H161 C16 H162 107.900 3.000
SPH H161 C16 C17 109.470 3.000
SPH H162 C16 C17 109.470 3.000
SPH C16 C17 H171 109.470 3.000
SPH C16 C17 H172 109.470 3.000
SPH C16 C17 C18 111.000 3.000
SPH H171 C17 H172 107.900 3.000
SPH H171 C17 C18 109.470 3.000
SPH H172 C17 C18 109.470 3.000
SPH C17 C18 H183 109.470 3.000
SPH C17 C18 H182 109.470 3.000
SPH C17 C18 H181 109.470 3.000
SPH H183 C18 H182 109.470 3.000
SPH H183 C18 H181 109.470 3.000
SPH H182 C18 H181 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
SPH var_1 HO3 O3 C3 C4 -60.019 20.000 1
SPH var_2 O3 C3 C2 C1 59.981 20.000 3
SPH var_3 C3 C2 N2 HN21 -173.768 20.000 1
SPH var_4 C3 C2 C1 O1 -174.983 20.000 3
SPH var_5 C2 C1 O1 HO1 -179.997 20.000 1
SPH var_6 O3 C3 C4 C5 -112.137 20.000 1
SPH CONST_1 C3 C4 C5 C6 7.852 0.000 0
SPH var_7 C4 C5 C6 C7 127.564 20.000 1
SPH var_8 C5 C6 C7 C8 179.969 20.000 3
SPH var_9 C6 C7 C8 C9 180.000 20.000 3
SPH var_10 C7 C8 C9 C10 180.000 20.000 3
SPH var_11 C8 C9 C10 C11 179.977 20.000 3
SPH var_12 C9 C10 C11 C12 179.995 20.000 3
SPH var_13 C10 C11 C12 C13 -179.977 20.000 3
SPH var_14 C11 C12 C13 C14 -179.995 20.000 3
SPH var_15 C12 C13 C14 C15 180.000 20.000 3
SPH var_16 C13 C14 C15 C16 -179.977 20.000 3
SPH var_17 C14 C15 C16 C17 180.000 20.000 3
SPH var_18 C15 C16 C17 C18 179.977 20.000 3
SPH var_19 C16 C17 C18 H181 -60.033 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
SPH chir_01 C2 C1 N2 C3 negativ
SPH chir_02 C3 C2 O3 C4 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
SPH plan-1 N2 0.020
SPH plan-1 C2 0.020
SPH plan-1 HN21 0.020
SPH plan-1 HN22 0.020
SPH plan-2 C4 0.020
SPH plan-2 C3 0.020
SPH plan-2 C5 0.020
SPH plan-2 H4 0.020
SPH plan-2 C6 0.020
SPH plan-2 H5 0.020
# ------------------------------------------------------
|
