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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
SNL SNL 'SPIRONOLACTONE ' non-polymer 61 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SNL
#
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
SNL O60 O O 0.000 0.000 0.000 0.000
SNL C18 C C 0.000 -1.053 -0.364 0.479
SNL C12 C CH2 0.000 -1.529 -1.799 0.366
SNL H121 H H 0.000 -1.494 -2.290 1.340
SNL H122 H H 0.000 -0.907 -2.352 -0.341
SNL C1 C CH2 0.000 -2.971 -1.765 -0.139
SNL H12 H H 0.000 -3.336 -2.792 -0.200
SNL H11 H H 0.000 -2.974 -1.319 -1.136
SNL C19 C C1 0.000 -1.936 0.561 1.199
SNL H19 H H 0.000 -1.537 1.469 1.619
SNL C20 C C 0.000 -3.231 0.277 1.334
SNL C21 C CH2 0.000 -4.094 1.261 2.103
SNL H211 H H 0.000 -3.537 2.184 2.278
SNL H212 H H 0.000 -4.387 0.827 3.061
SNL C22 C CH1 0.000 -5.344 1.568 1.276
SNL H22 H H 0.000 -6.017 2.215 1.854
SNL S61 S S2 0.000 -4.865 2.407 -0.254
SNL C16 C C 0.000 -4.237 3.863 0.390
SNL O59 O O 0.000 -4.229 4.042 1.589
SNL C17 C CH3 0.000 -3.695 4.924 -0.534
SNL H173 H H 0.000 -4.207 4.883 -1.461
SNL H172 H H 0.000 -3.833 5.879 -0.098
SNL H171 H H 0.000 -2.661 4.758 -0.696
SNL C23 C CH1 0.000 -6.060 0.257 0.938
SNL H23 H H 0.000 -6.294 -0.295 1.859
SNL C24 C CH1 0.000 -5.155 -0.589 0.028
SNL H24 H H 0.000 -4.887 0.005 -0.856
SNL C2 C CT 0.000 -3.872 -0.959 0.781
SNL C11 C CH3 0.000 -4.272 -1.853 1.956
SNL H113 H H 0.000 -4.901 -1.312 2.615
SNL H112 H H 0.000 -4.789 -2.704 1.594
SNL H111 H H 0.000 -3.403 -2.165 2.476
SNL C3 C CH2 0.000 -5.853 -1.866 -0.431
SNL H31 H H 0.000 -6.005 -2.506 0.441
SNL H32 H H 0.000 -5.201 -2.375 -1.144
SNL C4 C CH2 0.000 -7.207 -1.568 -1.093
SNL H42 H H 0.000 -7.714 -2.497 -1.362
SNL H41 H H 0.000 -7.070 -0.958 -1.988
SNL C6 C CH1 0.000 -7.331 0.551 0.167
SNL H6 H H 0.000 -7.098 1.044 -0.787
SNL C7 C CH2 0.000 -8.407 1.335 0.927
SNL H72 H H 0.000 -8.252 2.415 0.879
SNL H71 H H 0.000 -8.492 1.027 1.971
SNL C5 C CT 0.000 -8.043 -0.808 -0.083
SNL C10 C CH3 0.000 -8.121 -1.598 1.225
SNL H103 H H 0.000 -8.647 -1.032 1.949
SNL H102 H H 0.000 -8.628 -2.513 1.056
SNL H101 H H 0.000 -7.142 -1.798 1.577
SNL C9 C CT 0.000 -9.437 -0.391 -0.514
SNL C8 C CH2 0.000 -9.712 0.963 0.167
SNL H82 H H 0.000 -10.538 0.886 0.876
SNL H81 H H 0.000 -9.938 1.736 -0.571
SNL O58 O O2 -0.500 -10.511 -1.365 -0.207
SNL C15 C C 0.000 -11.460 -1.322 -1.021
SNL O57 O O -0.500 -12.611 -1.764 -0.806
SNL C14 C CH2 0.000 -11.008 -0.655 -2.302
SNL H141 H H 0.000 -11.599 0.237 -2.523
SNL H142 H H 0.000 -11.053 -1.339 -3.152
SNL C13 C CH2 0.000 -9.539 -0.249 -2.041
SNL H132 H H 0.000 -9.323 0.782 -2.328
SNL H131 H H 0.000 -8.820 -0.917 -2.520
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
SNL O60 n/a C18 START
SNL C18 O60 C19 .
SNL C12 C18 C1 .
SNL H121 C12 . .
SNL H122 C12 . .
SNL C1 C12 H11 .
SNL H12 C1 . .
SNL H11 C1 . .
SNL C19 C18 C20 .
SNL H19 C19 . .
SNL C20 C19 C21 .
SNL C21 C20 C22 .
SNL H211 C21 . .
SNL H212 C21 . .
SNL C22 C21 C23 .
SNL H22 C22 . .
SNL S61 C22 C16 .
SNL C16 S61 C17 .
SNL O59 C16 . .
SNL C17 C16 H171 .
SNL H173 C17 . .
SNL H172 C17 . .
SNL H171 C17 . .
SNL C23 C22 C6 .
SNL H23 C23 . .
SNL C24 C23 C3 .
SNL H24 C24 . .
SNL C2 C24 C11 .
SNL C11 C2 H111 .
SNL H113 C11 . .
SNL H112 C11 . .
SNL H111 C11 . .
SNL C3 C24 C4 .
SNL H31 C3 . .
SNL H32 C3 . .
SNL C4 C3 H41 .
SNL H42 C4 . .
SNL H41 C4 . .
SNL C6 C23 C5 .
SNL H6 C6 . .
SNL C7 C6 H71 .
SNL H72 C7 . .
SNL H71 C7 . .
SNL C5 C6 C9 .
SNL C10 C5 H101 .
SNL H103 C10 . .
SNL H102 C10 . .
SNL H101 C10 . .
SNL C9 C5 O58 .
SNL C8 C9 H81 .
SNL H82 C8 . .
SNL H81 C8 . .
SNL O58 C9 C15 .
SNL C15 O58 C14 .
SNL O57 C15 . .
SNL C14 C15 C13 .
SNL H141 C14 . .
SNL H142 C14 . .
SNL C13 C14 H131 .
SNL H132 C13 . .
SNL H131 C13 . END
SNL C8 C7 . ADD
SNL C4 C5 . ADD
SNL C2 C1 . ADD
SNL C2 C20 . ADD
SNL C9 C13 . 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
SNL C8 C7 single 1.524 0.020
SNL C8 C9 single 1.524 0.020
SNL H81 C8 single 1.092 0.020
SNL H82 C8 single 1.092 0.020
SNL C4 C5 single 1.524 0.020
SNL C4 C3 single 1.524 0.020
SNL H41 C4 single 1.092 0.020
SNL H42 C4 single 1.092 0.020
SNL C5 C6 single 1.524 0.020
SNL C9 C5 single 1.524 0.020
SNL C10 C5 single 1.524 0.020
SNL C2 C1 single 1.524 0.020
SNL C11 C2 single 1.524 0.020
SNL C2 C20 single 1.507 0.020
SNL C2 C24 single 1.524 0.020
SNL C7 C6 single 1.524 0.020
SNL C6 C23 single 1.524 0.020
SNL H6 C6 single 1.099 0.020
SNL C1 C12 single 1.524 0.020
SNL H11 C1 single 1.092 0.020
SNL H12 C1 single 1.092 0.020
SNL C3 C24 single 1.524 0.020
SNL H31 C3 single 1.092 0.020
SNL H32 C3 single 1.092 0.020
SNL H71 C7 single 1.092 0.020
SNL H72 C7 single 1.092 0.020
SNL C9 C13 single 1.524 0.020
SNL O58 C9 single 1.426 0.020
SNL H101 C10 single 1.059 0.020
SNL H102 C10 single 1.059 0.020
SNL H103 C10 single 1.059 0.020
SNL H111 C11 single 1.059 0.020
SNL H112 C11 single 1.059 0.020
SNL H113 C11 single 1.059 0.020
SNL C12 C18 single 1.510 0.020
SNL H121 C12 single 1.092 0.020
SNL H122 C12 single 1.092 0.020
SNL C13 C14 single 1.524 0.020
SNL H131 C13 single 1.092 0.020
SNL H132 C13 single 1.092 0.020
SNL C14 C15 single 1.510 0.020
SNL H141 C14 single 1.092 0.020
SNL H142 C14 single 1.092 0.020
SNL O57 C15 deloc 1.220 0.020
SNL C15 O58 deloc 1.454 0.020
SNL C17 C16 single 1.500 0.020
SNL O59 C16 double 1.220 0.020
SNL C16 S61 single 1.665 0.020
SNL H171 C17 single 1.059 0.020
SNL H172 C17 single 1.059 0.020
SNL H173 C17 single 1.059 0.020
SNL C19 C18 single 1.475 0.020
SNL C18 O60 double 1.220 0.020
SNL C20 C19 double 1.340 0.020
SNL H19 C19 single 1.077 0.020
SNL C21 C20 single 1.510 0.020
SNL C22 C21 single 1.524 0.020
SNL H211 C21 single 1.092 0.020
SNL H212 C21 single 1.092 0.020
SNL C23 C22 single 1.524 0.020
SNL S61 C22 single 1.765 0.020
SNL H22 C22 single 1.099 0.020
SNL C24 C23 single 1.524 0.020
SNL H23 C23 single 1.099 0.020
SNL H24 C24 single 1.099 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
SNL O60 C18 C12 120.500 3.000
SNL O60 C18 C19 120.500 3.000
SNL C12 C18 C19 120.000 3.000
SNL C18 C12 H121 109.470 3.000
SNL C18 C12 H122 109.470 3.000
SNL C18 C12 C1 109.470 3.000
SNL H121 C12 H122 107.900 3.000
SNL H121 C12 C1 109.470 3.000
SNL H122 C12 C1 109.470 3.000
SNL C12 C1 H12 109.470 3.000
SNL C12 C1 H11 109.470 3.000
SNL C12 C1 C2 111.000 3.000
SNL H12 C1 H11 107.900 3.000
SNL H12 C1 C2 109.470 3.000
SNL H11 C1 C2 109.470 3.000
SNL C18 C19 H19 120.000 3.000
SNL C18 C19 C20 120.000 3.000
SNL H19 C19 C20 120.000 3.000
SNL C19 C20 C21 120.000 3.000
SNL C19 C20 C2 120.000 3.000
SNL C21 C20 C2 120.000 3.000
SNL C20 C21 H211 109.470 3.000
SNL C20 C21 H212 109.470 3.000
SNL C20 C21 C22 109.470 3.000
SNL H211 C21 H212 107.900 3.000
SNL H211 C21 C22 109.470 3.000
SNL H212 C21 C22 109.470 3.000
SNL C21 C22 H22 108.340 3.000
SNL C21 C22 S61 109.500 3.000
SNL C21 C22 C23 111.000 3.000
SNL H22 C22 S61 109.500 3.000
SNL H22 C22 C23 108.340 3.000
SNL S61 C22 C23 109.500 3.000
SNL C22 S61 C16 100.010 3.000
SNL S61 C16 O59 120.000 3.000
SNL S61 C16 C17 120.000 3.000
SNL O59 C16 C17 123.000 3.000
SNL C16 C17 H173 109.470 3.000
SNL C16 C17 H172 109.470 3.000
SNL C16 C17 H171 109.470 3.000
SNL H173 C17 H172 109.470 3.000
SNL H173 C17 H171 109.470 3.000
SNL H172 C17 H171 109.470 3.000
SNL C22 C23 H23 108.340 3.000
SNL C22 C23 C24 111.000 3.000
SNL C22 C23 C6 111.000 3.000
SNL H23 C23 C24 108.340 3.000
SNL H23 C23 C6 108.340 3.000
SNL C24 C23 C6 111.000 3.000
SNL C23 C24 H24 108.340 3.000
SNL C23 C24 C2 111.000 3.000
SNL C23 C24 C3 111.000 3.000
SNL H24 C24 C2 108.340 3.000
SNL H24 C24 C3 108.340 3.000
SNL C2 C24 C3 111.000 3.000
SNL C24 C2 C11 111.000 3.000
SNL C24 C2 C1 111.000 3.000
SNL C24 C2 C20 109.470 3.000
SNL C1 C2 C20 109.470 3.000
SNL C11 C2 C1 111.000 3.000
SNL C11 C2 C20 109.470 3.000
SNL C2 C11 H113 109.470 3.000
SNL C2 C11 H112 109.470 3.000
SNL C2 C11 H111 109.470 3.000
SNL H113 C11 H112 109.470 3.000
SNL H113 C11 H111 109.470 3.000
SNL H112 C11 H111 109.470 3.000
SNL C24 C3 H31 109.470 3.000
SNL C24 C3 H32 109.470 3.000
SNL C24 C3 C4 111.000 3.000
SNL H31 C3 H32 107.900 3.000
SNL H31 C3 C4 109.470 3.000
SNL H32 C3 C4 109.470 3.000
SNL C3 C4 H42 109.470 3.000
SNL C3 C4 H41 109.470 3.000
SNL C3 C4 C5 111.000 3.000
SNL H42 C4 H41 107.900 3.000
SNL H42 C4 C5 109.470 3.000
SNL H41 C4 C5 109.470 3.000
SNL C23 C6 H6 108.340 3.000
SNL C23 C6 C7 111.000 3.000
SNL C23 C6 C5 111.000 3.000
SNL H6 C6 C7 108.340 3.000
SNL H6 C6 C5 108.340 3.000
SNL C7 C6 C5 111.000 3.000
SNL C6 C7 H72 109.470 3.000
SNL C6 C7 H71 109.470 3.000
SNL C6 C7 C8 111.000 3.000
SNL H72 C7 H71 107.900 3.000
SNL H72 C7 C8 109.470 3.000
SNL H71 C7 C8 109.470 3.000
SNL C6 C5 C10 111.000 3.000
SNL C6 C5 C9 111.000 3.000
SNL C6 C5 C4 111.000 3.000
SNL C10 C5 C9 111.000 3.000
SNL C10 C5 C4 111.000 3.000
SNL C9 C5 C4 111.000 3.000
SNL C5 C10 H103 109.470 3.000
SNL C5 C10 H102 109.470 3.000
SNL C5 C10 H101 109.470 3.000
SNL H103 C10 H102 109.470 3.000
SNL H103 C10 H101 109.470 3.000
SNL H102 C10 H101 109.470 3.000
SNL C5 C9 C8 111.000 3.000
SNL C5 C9 O58 109.470 3.000
SNL C5 C9 C13 111.000 3.000
SNL C8 C9 O58 109.470 3.000
SNL C8 C9 C13 111.000 3.000
SNL O58 C9 C13 109.470 3.000
SNL C9 C8 H82 109.470 3.000
SNL C9 C8 H81 109.470 3.000
SNL C9 C8 C7 111.000 3.000
SNL H82 C8 H81 107.900 3.000
SNL H82 C8 C7 109.470 3.000
SNL H81 C8 C7 109.470 3.000
SNL C9 O58 C15 120.000 3.000
SNL O58 C15 O57 119.000 3.000
SNL O58 C15 C14 120.000 3.000
SNL O57 C15 C14 120.500 3.000
SNL C15 C14 H141 109.470 3.000
SNL C15 C14 H142 109.470 3.000
SNL C15 C14 C13 109.470 3.000
SNL H141 C14 H142 107.900 3.000
SNL H141 C14 C13 109.470 3.000
SNL H142 C14 C13 109.470 3.000
SNL C14 C13 H132 109.470 3.000
SNL C14 C13 H131 109.470 3.000
SNL C14 C13 C9 111.000 3.000
SNL H132 C13 H131 107.900 3.000
SNL H132 C13 C9 109.470 3.000
SNL H131 C13 C9 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
SNL var_1 O60 C18 C12 C1 -120.000 20.000 3
SNL var_2 C18 C12 C1 C2 -60.000 20.000 3
SNL var_3 O60 C18 C19 C20 150.000 20.000 1
SNL var_4 C18 C19 C20 C21 180.000 20.000 1
SNL var_5 C19 C20 C21 C22 120.000 20.000 3
SNL var_6 C20 C21 C22 C23 60.000 20.000 3
SNL var_7 C21 C22 S61 C16 -65.097 20.000 1
SNL var_8 C22 S61 C16 C17 179.999 20.000 1
SNL var_9 S61 C16 C17 H171 -90.004 20.000 1
SNL var_10 C21 C22 C23 C6 180.000 20.000 3
SNL var_11 C22 C23 C24 C3 180.000 20.000 3
SNL var_12 C23 C24 C2 C11 60.000 20.000 1
SNL var_13 C24 C2 C1 C12 150.000 20.000 1
SNL var_14 C24 C2 C20 C19 -120.000 20.000 1
SNL var_15 C24 C2 C11 H111 177.513 20.000 1
SNL var_16 C23 C24 C3 C4 60.000 20.000 3
SNL var_17 C24 C3 C4 C5 -60.000 20.000 3
SNL var_18 C3 C4 C5 C6 60.000 20.000 1
SNL var_19 C22 C23 C6 C5 180.000 20.000 3
SNL var_20 C23 C6 C7 C8 -150.000 20.000 3
SNL var_21 C23 C6 C5 C9 180.000 20.000 1
SNL var_22 C6 C5 C10 H101 -61.411 20.000 1
SNL var_23 C6 C5 C9 O58 -150.000 20.000 1
SNL var_24 C5 C9 C13 C14 150.000 20.000 1
SNL var_25 C5 C9 C8 C7 0.000 20.000 1
SNL var_26 C9 C8 C7 C6 30.000 20.000 3
SNL var_27 C5 C9 O58 C15 -150.000 20.000 1
SNL var_28 C9 O58 C15 C14 30.000 20.000 1
SNL var_29 O58 C15 C14 C13 0.000 20.000 3
SNL var_30 C15 C14 C13 C9 0.000 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
SNL chir_01 C5 C4 C6 C9 negativ
SNL chir_02 C2 C1 C11 C20 negativ
SNL chir_03 C6 C5 C7 C23 negativ
SNL chir_04 C9 C8 C5 C13 positiv
SNL chir_05 C22 C21 C23 S61 positiv
SNL chir_06 C23 C6 C22 C24 positiv
SNL chir_07 C24 C2 C3 C23 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
SNL plan-1 C15 0.020
SNL plan-1 C14 0.020
SNL plan-1 O57 0.020
SNL plan-1 O58 0.020
SNL plan-2 C16 0.020
SNL plan-2 C17 0.020
SNL plan-2 O59 0.020
SNL plan-2 S61 0.020
SNL plan-3 C18 0.020
SNL plan-3 C12 0.020
SNL plan-3 C19 0.020
SNL plan-3 O60 0.020
SNL plan-3 H19 0.020
SNL plan-4 C19 0.020
SNL plan-4 C18 0.020
SNL plan-4 C20 0.020
SNL plan-4 H19 0.020
SNL plan-5 C20 0.020
SNL plan-5 C2 0.020
SNL plan-5 C19 0.020
SNL plan-5 C21 0.020
SNL plan-5 H19 0.020
# ------------------------------------------------------
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