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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
WZA WZA '(9BETA,14BETA,17BETA)-17-HYDROXY-2-M' non-polymer 53 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WZA
#
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
WZA O2 O OS 0.000 0.000 0.000 0.000
WZA S1 S ST 0.000 -1.333 0.209 -0.443
WZA O1 O OS 0.000 -1.902 -0.478 -1.550
WZA N1 N NH2 0.000 -1.467 1.826 -0.780
WZA H12N H H 0.000 -0.947 2.245 -1.550
WZA H11N H H 0.000 -2.072 2.428 -0.222
WZA O3 O O2 0.000 -2.233 -0.079 0.750
WZA C1 C CR6 0.000 -3.560 -0.104 0.449
WZA C6 C CR16 0.000 -4.309 1.055 0.517
WZA H6 H H 0.000 -3.835 1.984 0.809
WZA C5 C CR6 0.000 -5.666 1.041 0.216
WZA C11 C CH2 0.000 -6.422 2.338 0.342
WZA H111 H H 0.000 -5.819 3.135 -0.097
WZA H112 H H 0.000 -6.580 2.546 1.402
WZA C10 C CH2 0.000 -7.771 2.265 -0.371
WZA H101 H H 0.000 -7.622 2.249 -1.453
WZA H102 H H 0.000 -8.384 3.128 -0.102
WZA CAW C CH1 0.000 -8.475 0.981 0.067
WZA HAW H H 0.000 -8.471 0.904 1.163
WZA C17 C CH1 0.000 -9.897 0.913 -0.453
WZA H17 H H 0.000 -9.910 0.895 -1.551
WZA C18 C CH2 0.000 -10.861 1.975 0.085
WZA H181 H H 0.000 -10.819 2.906 -0.485
WZA H182 H H 0.000 -10.701 2.190 1.143
WZA C19 C CH2 0.000 -12.252 1.311 -0.106
WZA H191 H H 0.000 -12.708 1.624 -1.047
WZA H192 H H 0.000 -12.920 1.559 0.721
WZA C15 C CH1 0.000 -12.006 -0.218 -0.133
WZA H15 H H 0.000 -12.271 -0.629 -1.117
WZA OAF O OH1 0.000 -12.766 -0.860 0.892
WZA HAF H H 0.000 -13.709 -0.743 0.715
WZA C14 C CT 0.000 -10.514 -0.390 0.128
WZA C16 C CH3 0.000 -10.259 -0.437 1.636
WZA H163 H H 0.000 -10.651 0.438 2.088
WZA H162 H H 0.000 -10.733 -1.289 2.049
WZA H161 H H 0.000 -9.217 -0.490 1.817
WZA C13 C CH2 0.000 -9.835 -1.568 -0.539
WZA H131 H H 0.000 -9.930 -1.495 -1.624
WZA H132 H H 0.000 -10.280 -2.505 -0.198
WZA C12 C CH2 0.000 -8.346 -1.532 -0.147
WZA H122 H H 0.000 -7.828 -2.348 -0.655
WZA H121 H H 0.000 -8.261 -1.666 0.933
WZA C8 C CH1 0.000 -7.718 -0.204 -0.546
WZA H8 H H 0.000 -7.787 -0.117 -1.639
WZA C4 C CR6 0.000 -6.265 -0.138 -0.173
WZA C3 C CR16 0.000 -5.516 -1.305 -0.243
WZA H3 H H 0.000 -5.991 -2.232 -0.542
WZA C2 C CR6 0.000 -4.167 -1.296 0.066
WZA O4 O O2 0.000 -3.441 -2.443 -0.005
WZA C7 C CH3 0.000 -4.134 -3.626 -0.407
WZA H73C H H 0.000 -4.540 -3.487 -1.375
WZA H72C H H 0.000 -3.460 -4.443 -0.422
WZA H71C H H 0.000 -4.916 -3.828 0.278
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
WZA O2 n/a S1 START
WZA S1 O2 O3 .
WZA O1 S1 . .
WZA N1 S1 H11N .
WZA H12N N1 . .
WZA H11N N1 . .
WZA O3 S1 C1 .
WZA C1 O3 C6 .
WZA C6 C1 C5 .
WZA H6 C6 . .
WZA C5 C6 C11 .
WZA C11 C5 C10 .
WZA H111 C11 . .
WZA H112 C11 . .
WZA C10 C11 CAW .
WZA H101 C10 . .
WZA H102 C10 . .
WZA CAW C10 C8 .
WZA HAW CAW . .
WZA C17 CAW C14 .
WZA H17 C17 . .
WZA C18 C17 C19 .
WZA H181 C18 . .
WZA H182 C18 . .
WZA C19 C18 C15 .
WZA H191 C19 . .
WZA H192 C19 . .
WZA C15 C19 OAF .
WZA H15 C15 . .
WZA OAF C15 HAF .
WZA HAF OAF . .
WZA C14 C17 C13 .
WZA C16 C14 H161 .
WZA H163 C16 . .
WZA H162 C16 . .
WZA H161 C16 . .
WZA C13 C14 C12 .
WZA H131 C13 . .
WZA H132 C13 . .
WZA C12 C13 H121 .
WZA H122 C12 . .
WZA H121 C12 . .
WZA C8 CAW C4 .
WZA H8 C8 . .
WZA C4 C8 C3 .
WZA C3 C4 C2 .
WZA H3 C3 . .
WZA C2 C3 O4 .
WZA O4 C2 C7 .
WZA C7 O4 H71C .
WZA H73C C7 . .
WZA H72C C7 . .
WZA H71C C7 . END
WZA C1 C2 . ADD
WZA C4 C5 . ADD
WZA C8 C12 . ADD
WZA C14 C15 . 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
WZA C1 C2 single 1.487 0.020
WZA C1 O3 single 1.370 0.020
WZA C6 C1 double 1.390 0.020
WZA O1 S1 double 1.436 0.020
WZA S1 O2 double 1.436 0.020
WZA C2 C3 double 1.390 0.020
WZA O4 C2 single 1.370 0.020
WZA C3 C4 single 1.390 0.020
WZA C4 C5 double 1.487 0.020
WZA C4 C8 single 1.480 0.020
WZA N1 S1 single 1.600 0.020
WZA O3 S1 single 1.535 0.020
WZA C5 C6 single 1.390 0.020
WZA C11 C5 single 1.511 0.020
WZA C7 O4 single 1.426 0.020
WZA C8 C12 single 1.524 0.020
WZA C8 CAW single 1.524 0.020
WZA C10 C11 single 1.524 0.020
WZA CAW C10 single 1.524 0.020
WZA C12 C13 single 1.524 0.020
WZA C13 C14 single 1.524 0.020
WZA C14 C15 single 1.524 0.020
WZA C16 C14 single 1.524 0.020
WZA C14 C17 single 1.524 0.020
WZA C15 C19 single 1.524 0.020
WZA OAF C15 single 1.432 0.020
WZA C18 C17 single 1.524 0.020
WZA C17 CAW single 1.524 0.020
WZA C19 C18 single 1.524 0.020
WZA H6 C6 single 1.083 0.020
WZA H3 C3 single 1.083 0.020
WZA H8 C8 single 1.099 0.020
WZA H11N N1 single 1.010 0.020
WZA H12N N1 single 1.010 0.020
WZA H111 C11 single 1.092 0.020
WZA H112 C11 single 1.092 0.020
WZA H71C C7 single 1.059 0.020
WZA H72C C7 single 1.059 0.020
WZA H73C C7 single 1.059 0.020
WZA H121 C12 single 1.092 0.020
WZA H122 C12 single 1.092 0.020
WZA HAW CAW single 1.099 0.020
WZA H101 C10 single 1.092 0.020
WZA H102 C10 single 1.092 0.020
WZA H131 C13 single 1.092 0.020
WZA H132 C13 single 1.092 0.020
WZA H15 C15 single 1.099 0.020
WZA H161 C16 single 1.059 0.020
WZA H162 C16 single 1.059 0.020
WZA H163 C16 single 1.059 0.020
WZA H17 C17 single 1.099 0.020
WZA H191 C19 single 1.092 0.020
WZA H192 C19 single 1.092 0.020
WZA HAF OAF single 0.967 0.020
WZA H181 C18 single 1.092 0.020
WZA H182 C18 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
WZA O2 S1 O1 109.500 3.000
WZA O2 S1 N1 109.500 3.000
WZA O2 S1 O3 109.500 3.000
WZA O1 S1 N1 109.500 3.000
WZA O1 S1 O3 109.500 3.000
WZA N1 S1 O3 109.500 3.000
WZA S1 N1 H12N 120.000 3.000
WZA S1 N1 H11N 120.000 3.000
WZA H12N N1 H11N 120.000 3.000
WZA S1 O3 C1 120.000 3.000
WZA O3 C1 C6 120.000 3.000
WZA O3 C1 C2 120.000 3.000
WZA C6 C1 C2 120.000 3.000
WZA C1 C6 H6 120.000 3.000
WZA C1 C6 C5 120.000 3.000
WZA H6 C6 C5 120.000 3.000
WZA C6 C5 C11 120.000 3.000
WZA C6 C5 C4 120.000 3.000
WZA C11 C5 C4 120.000 3.000
WZA C5 C11 H111 109.470 3.000
WZA C5 C11 H112 109.470 3.000
WZA C5 C11 C10 109.470 3.000
WZA H111 C11 H112 107.900 3.000
WZA H111 C11 C10 109.470 3.000
WZA H112 C11 C10 109.470 3.000
WZA C11 C10 H101 109.470 3.000
WZA C11 C10 H102 109.470 3.000
WZA C11 C10 CAW 111.000 3.000
WZA H101 C10 H102 107.900 3.000
WZA H101 C10 CAW 109.470 3.000
WZA H102 C10 CAW 109.470 3.000
WZA C10 CAW HAW 108.340 3.000
WZA C10 CAW C17 111.000 3.000
WZA C10 CAW C8 111.000 3.000
WZA HAW CAW C17 108.340 3.000
WZA HAW CAW C8 108.340 3.000
WZA C17 CAW C8 111.000 3.000
WZA CAW C17 H17 108.340 3.000
WZA CAW C17 C18 111.000 3.000
WZA CAW C17 C14 111.000 3.000
WZA H17 C17 C18 108.340 3.000
WZA H17 C17 C14 108.340 3.000
WZA C18 C17 C14 111.000 3.000
WZA C17 C18 H181 109.470 3.000
WZA C17 C18 H182 109.470 3.000
WZA C17 C18 C19 111.000 3.000
WZA H181 C18 H182 107.900 3.000
WZA H181 C18 C19 109.470 3.000
WZA H182 C18 C19 109.470 3.000
WZA C18 C19 H191 109.470 3.000
WZA C18 C19 H192 109.470 3.000
WZA C18 C19 C15 111.000 3.000
WZA H191 C19 H192 107.900 3.000
WZA H191 C19 C15 109.470 3.000
WZA H192 C19 C15 109.470 3.000
WZA C19 C15 H15 108.340 3.000
WZA C19 C15 OAF 109.470 3.000
WZA C19 C15 C14 111.000 3.000
WZA H15 C15 OAF 109.470 3.000
WZA H15 C15 C14 108.340 3.000
WZA OAF C15 C14 109.470 3.000
WZA C15 OAF HAF 109.470 3.000
WZA C17 C14 C16 111.000 3.000
WZA C17 C14 C13 111.000 3.000
WZA C17 C14 C15 111.000 3.000
WZA C16 C14 C13 111.000 3.000
WZA C16 C14 C15 111.000 3.000
WZA C13 C14 C15 111.000 3.000
WZA C14 C16 H163 109.470 3.000
WZA C14 C16 H162 109.470 3.000
WZA C14 C16 H161 109.470 3.000
WZA H163 C16 H162 109.470 3.000
WZA H163 C16 H161 109.470 3.000
WZA H162 C16 H161 109.470 3.000
WZA C14 C13 H131 109.470 3.000
WZA C14 C13 H132 109.470 3.000
WZA C14 C13 C12 111.000 3.000
WZA H131 C13 H132 107.900 3.000
WZA H131 C13 C12 109.470 3.000
WZA H132 C13 C12 109.470 3.000
WZA C13 C12 H122 109.470 3.000
WZA C13 C12 H121 109.470 3.000
WZA C13 C12 C8 111.000 3.000
WZA H122 C12 H121 107.900 3.000
WZA H122 C12 C8 109.470 3.000
WZA H121 C12 C8 109.470 3.000
WZA CAW C8 H8 108.340 3.000
WZA CAW C8 C4 109.470 3.000
WZA CAW C8 C12 111.000 3.000
WZA H8 C8 C4 109.470 3.000
WZA H8 C8 C12 108.340 3.000
WZA C4 C8 C12 109.470 3.000
WZA C8 C4 C3 120.000 3.000
WZA C8 C4 C5 120.000 3.000
WZA C3 C4 C5 120.000 3.000
WZA C4 C3 H3 120.000 3.000
WZA C4 C3 C2 120.000 3.000
WZA H3 C3 C2 120.000 3.000
WZA C3 C2 O4 120.000 3.000
WZA C3 C2 C1 120.000 3.000
WZA O4 C2 C1 120.000 3.000
WZA C2 O4 C7 120.000 3.000
WZA O4 C7 H73C 109.470 3.000
WZA O4 C7 H72C 109.470 3.000
WZA O4 C7 H71C 109.470 3.000
WZA H73C C7 H72C 109.470 3.000
WZA H73C C7 H71C 109.470 3.000
WZA H72C C7 H71C 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
WZA var_1 O2 S1 N1 H11N -113.477 20.000 1
WZA var_2 O2 S1 O3 C1 -171.425 20.000 1
WZA var_3 S1 O3 C1 C6 -89.790 20.000 1
WZA CONST_1 O3 C1 C2 C3 180.000 0.000 0
WZA CONST_2 O3 C1 C6 C5 180.000 0.000 0
WZA CONST_3 C1 C6 C5 C11 180.000 0.000 0
WZA var_4 C6 C5 C11 C10 150.000 20.000 2
WZA var_5 C5 C11 C10 CAW 60.000 20.000 3
WZA var_6 C11 C10 CAW C8 -60.000 20.000 3
WZA var_7 C10 CAW C17 C14 180.000 20.000 3
WZA var_8 CAW C17 C18 C19 -150.000 20.000 3
WZA var_9 C17 C18 C19 C15 30.000 20.000 3
WZA var_10 C18 C19 C15 OAF 120.000 20.000 3
WZA var_11 C19 C15 OAF HAF 64.056 20.000 1
WZA var_12 CAW C17 C14 C13 -60.000 20.000 1
WZA var_13 C17 C14 C15 C19 -30.000 20.000 1
WZA var_14 C17 C14 C16 H161 -63.765 20.000 1
WZA var_15 C17 C14 C13 C12 60.000 20.000 1
WZA var_16 C14 C13 C12 C8 -60.000 20.000 3
WZA var_17 C10 CAW C8 C4 60.000 20.000 3
WZA var_18 CAW C8 C12 C13 60.000 20.000 3
WZA var_19 CAW C8 C4 C3 150.000 20.000 1
WZA CONST_4 C8 C4 C5 C6 180.000 0.000 0
WZA CONST_5 C8 C4 C3 C2 180.000 0.000 0
WZA CONST_6 C4 C3 C2 O4 180.000 0.000 0
WZA var_20 C3 C2 O4 C7 -0.001 20.000 1
WZA var_21 C2 O4 C7 H71C -60.009 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
WZA chir_01 S1 O1 O2 N1 negativ
WZA chir_02 C8 C4 C12 CAW negativ
WZA chir_03 C14 C13 C15 C16 negativ
WZA chir_04 C15 C14 C19 OAF positiv
WZA chir_05 C17 C14 C18 CAW negativ
WZA chir_06 CAW C8 C10 C17 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
WZA plan-1 C1 0.020
WZA plan-1 C2 0.020
WZA plan-1 O3 0.020
WZA plan-1 C6 0.020
WZA plan-1 C3 0.020
WZA plan-1 C4 0.020
WZA plan-1 C5 0.020
WZA plan-1 O4 0.020
WZA plan-1 H3 0.020
WZA plan-1 C8 0.020
WZA plan-1 C11 0.020
WZA plan-1 H6 0.020
WZA plan-2 N1 0.020
WZA plan-2 S1 0.020
WZA plan-2 H11N 0.020
WZA plan-2 H12N 0.020
# ------------------------------------------------------
|
