#
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      .   'SPHINGOSINE                         ' non-polymer        58  21 .
#
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
 SPH           O3     O    OH1       0.000
 SPH           HO3    H    HOH1      0.000
 SPH           C3     C    CH1       0.000
 SPH           H3     H    HCH1      0.000
 SPH           C2     C    CH1       0.000
 SPH           H2     H    HCH1      0.000
 SPH           N2     N    NH2       0.000
 SPH           HN22   H    HNH2      0.000
 SPH           HN21   H    HNH2      0.000
 SPH           C1     C    CH2       0.000
 SPH           H11    H    HCH2      0.000
 SPH           H12    H    HCH2      0.000
 SPH           O1     O    OH1       0.000
 SPH           HO1    H    HOH1      0.000
 SPH           C4     C    C1        0.000
 SPH           H4     H    HC1       0.000
 SPH           C5     C    C1        0.000
 SPH           H5     H    HC1       0.000
 SPH           C6     C    CH2       0.000
 SPH           H61    H    HCH2      0.000
 SPH           H62    H    HCH2      0.000
 SPH           C7     C    CH2       0.000
 SPH           H71    H    HCH2      0.000
 SPH           H72    H    HCH2      0.000
 SPH           C8     C    CH2       0.000
 SPH           H81    H    HCH2      0.000
 SPH           H82    H    HCH2      0.000
 SPH           C9     C    CH2       0.000
 SPH           H91    H    HCH2      0.000
 SPH           H92    H    HCH2      0.000
 SPH           C10    C    CH2       0.000
 SPH           H101   H    HCH2      0.000
 SPH           H102   H    HCH2      0.000
 SPH           C11    C    CH2       0.000
 SPH           H111   H    HCH2      0.000
 SPH           H112   H    HCH2      0.000
 SPH           C12    C    CH2       0.000
 SPH           H121   H    HCH2      0.000
 SPH           H122   H    HCH2      0.000
 SPH           C13    C    CH2       0.000
 SPH           H131   H    HCH2      0.000
 SPH           H132   H    HCH2      0.000
 SPH           C14    C    CH2       0.000
 SPH           H141   H    HCH2      0.000
 SPH           H142   H    HCH2      0.000
 SPH           C15    C    CH2       0.000
 SPH           H151   H    HCH2      0.000
 SPH           H152   H    HCH2      0.000
 SPH           C16    C    CH2       0.000
 SPH           H161   H    HCH2      0.000
 SPH           H162   H    HCH2      0.000
 SPH           C17    C    CH2       0.000
 SPH           H171   H    HCH2      0.000
 SPH           H172   H    HCH2      0.000
 SPH           C18    C    CH3       0.000
 SPH           H183   H    HCH3      0.000
 SPH           H182   H    HCH3      0.000
 SPH           H181   H    HCH3      0.000
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      HO3    O3        coval       0.980    0.020
 SPH      C3     O3        coval       1.410    0.020
 SPH      H3     C3        coval       1.090    0.020
 SPH      C2     C3        coval       1.524    0.020
 SPH      H2     C2        coval       1.090    0.020
 SPH      N2     C2        coval       1.450    0.020
 SPH      HN22   N2        coval       1.015    0.020
 SPH      HN21   N2        coval       1.015    0.020
 SPH      C1     C2        coval       1.524    0.020
 SPH      H11    C1        coval       1.090    0.020
 SPH      H12    C1        coval       1.090    0.020
 SPH      O1     C1        coval       1.410    0.020
 SPH      HO1    O1        coval       0.980    0.020
 SPH      C4     C3        coval       1.500    0.020
 SPH      H4     C4        coval       1.090    0.020
 SPH      C5     C4        coval       1.470    0.020
 SPH      H5     C5        coval       1.090    0.020
 SPH      C6     C5        coval       1.510    0.020
 SPH      H61    C6        coval       1.090    0.020
 SPH      H62    C6        coval       1.090    0.020
 SPH      C7     C6        coval       1.524    0.020
 SPH      H71    C7        coval       1.090    0.020
 SPH      H72    C7        coval       1.090    0.020
 SPH      C8     C7        coval       1.524    0.020
 SPH      H81    C8        coval       1.090    0.020
 SPH      H82    C8        coval       1.090    0.020
 SPH      C9     C8        coval       1.524    0.020
 SPH      H91    C9        coval       1.090    0.020
 SPH      H92    C9        coval       1.090    0.020
 SPH      C10    C9        coval       1.524    0.020
 SPH      H101   C10       coval       1.090    0.020
 SPH      H102   C10       coval       1.090    0.020
 SPH      C11    C10       coval       1.524    0.020
 SPH      H111   C11       coval       1.090    0.020
 SPH      H112   C11       coval       1.090    0.020
 SPH      C12    C11       coval       1.524    0.020
 SPH      H121   C12       coval       1.090    0.020
 SPH      H122   C12       coval       1.090    0.020
 SPH      C13    C12       coval       1.524    0.020
 SPH      H131   C13       coval       1.090    0.020
 SPH      H132   C13       coval       1.090    0.020
 SPH      C14    C13       coval       1.524    0.020
 SPH      H141   C14       coval       1.090    0.020
 SPH      H142   C14       coval       1.090    0.020
 SPH      C15    C14       coval       1.524    0.020
 SPH      H151   C15       coval       1.090    0.020
 SPH      H152   C15       coval       1.090    0.020
 SPH      C16    C15       coval       1.524    0.020
 SPH      H161   C16       coval       1.090    0.020
 SPH      H162   C16       coval       1.090    0.020
 SPH      C17    C16       coval       1.524    0.020
 SPH      H171   C17       coval       1.090    0.020
 SPH      H172   C17       coval       1.090    0.020
 SPH      C18    C17       coval       1.524    0.020
 SPH      H183   C18       coval       1.090    0.020
 SPH      H182   C18       coval       1.090    0.020
 SPH      H181   C18       coval       1.090    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    O3     C3     C2     C1        30.044   20.000   3
 SPH      var_2    C3     C2     N2     HN21       0.000   20.000   1
 SPH      var_3    C3     C2     C1     O1       131.945   20.000   3
 SPH      var_4    C2     C1     O1     HO1        0.000   20.000   1
 SPH      var_5    O3     C3     C4     C5        68.940   20.000   1
 SPH      var_6    C3     C4     C5     C6       169.513   20.000   1
 SPH      var_7    C4     C5     C6     C7       -56.810   20.000   1
 SPH      var_8    C5     C6     C7     C8       168.390   20.000   3
 SPH      var_9    C6     C7     C8     C9       171.475   20.000   3
 SPH      var_10   C7     C8     C9     C10     -149.031   20.000   3
 SPH      var_11   C8     C9     C10    C11      177.914   20.000   3
 SPH      var_12   C9     C10    C11    C12      163.034   20.000   3
 SPH      var_13   C10    C11    C12    C13       80.662   20.000   3
 SPH      var_14   C11    C12    C13    C14      142.046   20.000   3
 SPH      var_15   C12    C13    C14    C15      164.850   20.000   3
 SPH      var_16   C13    C14    C15    C16     -171.032   20.000   3
 SPH      var_17   C14    C15    C16    C17     -161.166   20.000   3
 SPH      var_18   C15    C16    C17    C18      174.166   20.000   3
 SPH      var_19   C16    C17    C18    H181      60.000   20.000   1
