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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
STR STR 'PROGESTERONE ' non-polymer 53 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_STR
#
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
STR O20 O O 0.000 0.000 0.000 0.000
STR C20 C C 0.000 -0.501 -0.886 -0.649
STR C21 C CH3 0.000 0.175 -1.372 -1.906
STR H213 H H 0.000 0.403 -2.402 -1.810
STR H212 H H 0.000 -0.472 -1.230 -2.733
STR H211 H H 0.000 1.070 -0.826 -2.061
STR C17 C CH1 0.000 -1.801 -1.504 -0.205
STR H17 H H 0.000 -1.837 -2.564 -0.493
STR C16 C CH2 0.000 -1.966 -1.358 1.329
STR H161 H H 0.000 -1.140 -0.788 1.759
STR H162 H H 0.000 -2.021 -2.337 1.810
STR C15 C CH2 0.000 -3.298 -0.594 1.554
STR H151 H H 0.000 -3.151 0.484 1.656
STR H152 H H 0.000 -3.855 -0.967 2.417
STR C14 C CH1 0.000 -4.084 -0.886 0.272
STR H14 H H 0.000 -4.478 -1.911 0.290
STR C8 C CH1 0.000 -5.190 0.098 -0.064
STR H8 H H 0.000 -4.779 1.115 -0.133
STR C7 C CH2 0.000 -6.274 0.045 1.015
STR H71 H H 0.000 -5.830 0.256 1.990
STR H72 H H 0.000 -6.727 -0.948 1.030
STR C6 C CH2 0.000 -7.345 1.091 0.702
STR H62 H H 0.000 -6.914 2.092 0.766
STR H61 H H 0.000 -8.166 1.004 1.417
STR C13 C CT 0.000 -2.980 -0.751 -0.811
STR C18 C CH3 0.000 -2.639 0.733 -0.945
STR H183 H H 0.000 -3.493 1.264 -1.279
STR H182 H H 0.000 -2.334 1.112 -0.004
STR H181 H H 0.000 -1.853 0.854 -1.645
STR C12 C CH2 0.000 -3.549 -1.270 -2.125
STR H121 H H 0.000 -3.889 -2.301 -2.005
STR H122 H H 0.000 -2.787 -1.228 -2.906
STR C11 C CH2 0.000 -4.738 -0.379 -2.520
STR H111 H H 0.000 -5.187 -0.787 -3.427
STR H112 H H 0.000 -4.362 0.626 -2.722
STR C9 C CH1 0.000 -5.788 -0.318 -1.414
STR H9 H H 0.000 -6.241 -1.313 -1.305
STR C10 C CT 0.000 -6.882 0.676 -1.816
STR C1 C CH2 0.000 -7.504 0.231 -3.128
STR H12 H H 0.000 -7.655 -0.849 -3.086
STR H11 H H 0.000 -6.808 0.470 -3.935
STR C19 C CH3 0.000 -6.191 2.021 -2.052
STR H193 H H 0.000 -5.653 2.300 -1.183
STR H192 H H 0.000 -5.521 1.937 -2.869
STR H191 H H 0.000 -6.918 2.760 -2.269
STR C5 C C 0.000 -7.867 0.852 -0.703
STR C4 C C1 0.000 -9.188 0.820 -0.876
STR H4 H H 0.000 -9.845 0.949 -0.032
STR C3 C C 0.000 -9.749 0.608 -2.213
STR O3 O O 0.000 -10.880 0.200 -2.375
STR C2 C CH2 0.000 -8.841 0.925 -3.385
STR H22 H H 0.000 -8.684 2.002 -3.466
STR H21 H H 0.000 -9.274 0.550 -4.315
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
STR O20 n/a C20 START
STR C20 O20 C17 .
STR C21 C20 H211 .
STR H213 C21 . .
STR H212 C21 . .
STR H211 C21 . .
STR C17 C20 C13 .
STR H17 C17 . .
STR C16 C17 C15 .
STR H161 C16 . .
STR H162 C16 . .
STR C15 C16 C14 .
STR H151 C15 . .
STR H152 C15 . .
STR C14 C15 C8 .
STR H14 C14 . .
STR C8 C14 C7 .
STR H8 C8 . .
STR C7 C8 C6 .
STR H71 C7 . .
STR H72 C7 . .
STR C6 C7 H61 .
STR H62 C6 . .
STR H61 C6 . .
STR C13 C17 C12 .
STR C18 C13 H181 .
STR H183 C18 . .
STR H182 C18 . .
STR H181 C18 . .
STR C12 C13 C11 .
STR H121 C12 . .
STR H122 C12 . .
STR C11 C12 C9 .
STR H111 C11 . .
STR H112 C11 . .
STR C9 C11 C10 .
STR H9 C9 . .
STR C10 C9 C5 .
STR C1 C10 H11 .
STR H12 C1 . .
STR H11 C1 . .
STR C19 C10 H191 .
STR H193 C19 . .
STR H192 C19 . .
STR H191 C19 . .
STR C5 C10 C4 .
STR C4 C5 C3 .
STR H4 C4 . .
STR C3 C4 C2 .
STR O3 C3 . .
STR C2 C3 H21 .
STR H22 C2 . .
STR H21 C2 . END
STR C1 C2 . ADD
STR C5 C6 . ADD
STR C8 C9 . ADD
STR 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
STR C1 C2 single 1.524 0.020
STR C1 C10 single 1.524 0.020
STR H11 C1 single 1.092 0.020
STR H12 C1 single 1.092 0.020
STR C2 C3 single 1.510 0.020
STR H21 C2 single 1.092 0.020
STR H22 C2 single 1.092 0.020
STR O3 C3 double 1.220 0.020
STR C3 C4 single 1.475 0.020
STR C4 C5 double 1.340 0.020
STR H4 C4 single 1.077 0.020
STR C5 C6 single 1.510 0.020
STR C5 C10 single 1.507 0.020
STR C6 C7 single 1.524 0.020
STR H61 C6 single 1.092 0.020
STR H62 C6 single 1.092 0.020
STR C7 C8 single 1.524 0.020
STR H71 C7 single 1.092 0.020
STR H72 C7 single 1.092 0.020
STR C8 C9 single 1.524 0.020
STR C8 C14 single 1.524 0.020
STR H8 C8 single 1.099 0.020
STR C10 C9 single 1.524 0.020
STR C9 C11 single 1.524 0.020
STR H9 C9 single 1.099 0.020
STR C19 C10 single 1.524 0.020
STR C11 C12 single 1.524 0.020
STR H111 C11 single 1.092 0.020
STR H112 C11 single 1.092 0.020
STR C12 C13 single 1.524 0.020
STR H121 C12 single 1.092 0.020
STR H122 C12 single 1.092 0.020
STR C13 C14 single 1.524 0.020
STR C13 C17 single 1.524 0.020
STR C18 C13 single 1.524 0.020
STR C14 C15 single 1.524 0.020
STR H14 C14 single 1.099 0.020
STR C15 C16 single 1.524 0.020
STR H151 C15 single 1.092 0.020
STR H152 C15 single 1.092 0.020
STR C16 C17 single 1.524 0.020
STR H161 C16 single 1.092 0.020
STR H162 C16 single 1.092 0.020
STR C17 C20 single 1.500 0.020
STR H17 C17 single 1.099 0.020
STR H181 C18 single 1.059 0.020
STR H182 C18 single 1.059 0.020
STR H183 C18 single 1.059 0.020
STR H191 C19 single 1.059 0.020
STR H192 C19 single 1.059 0.020
STR H193 C19 single 1.059 0.020
STR C20 O20 double 1.220 0.020
STR C21 C20 single 1.500 0.020
STR H211 C21 single 1.059 0.020
STR H212 C21 single 1.059 0.020
STR H213 C21 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
STR O20 C20 C21 123.000 3.000
STR O20 C20 C17 120.500 3.000
STR C21 C20 C17 120.000 3.000
STR C20 C21 H213 109.470 3.000
STR C20 C21 H212 109.470 3.000
STR C20 C21 H211 109.470 3.000
STR H213 C21 H212 109.470 3.000
STR H213 C21 H211 109.470 3.000
STR H212 C21 H211 109.470 3.000
STR C20 C17 H17 108.810 3.000
STR C20 C17 C16 109.470 3.000
STR C20 C17 C13 109.470 3.000
STR H17 C17 C16 108.340 3.000
STR H17 C17 C13 108.340 3.000
STR C16 C17 C13 111.000 3.000
STR C17 C16 H161 109.470 3.000
STR C17 C16 H162 109.470 3.000
STR C17 C16 C15 111.000 3.000
STR H161 C16 H162 107.900 3.000
STR H161 C16 C15 109.470 3.000
STR H162 C16 C15 109.470 3.000
STR C16 C15 H151 109.470 3.000
STR C16 C15 H152 109.470 3.000
STR C16 C15 C14 111.000 3.000
STR H151 C15 H152 107.900 3.000
STR H151 C15 C14 109.470 3.000
STR H152 C15 C14 109.470 3.000
STR C15 C14 H14 108.340 3.000
STR C15 C14 C8 111.000 3.000
STR C15 C14 C13 111.000 3.000
STR H14 C14 C8 108.340 3.000
STR H14 C14 C13 108.340 3.000
STR C8 C14 C13 111.000 3.000
STR C14 C8 H8 108.340 3.000
STR C14 C8 C7 111.000 3.000
STR C14 C8 C9 111.000 3.000
STR H8 C8 C7 108.340 3.000
STR H8 C8 C9 108.340 3.000
STR C7 C8 C9 111.000 3.000
STR C8 C7 H71 109.470 3.000
STR C8 C7 H72 109.470 3.000
STR C8 C7 C6 111.000 3.000
STR H71 C7 H72 107.900 3.000
STR H71 C7 C6 109.470 3.000
STR H72 C7 C6 109.470 3.000
STR C7 C6 H62 109.470 3.000
STR C7 C6 H61 109.470 3.000
STR C7 C6 C5 109.470 3.000
STR H62 C6 H61 107.900 3.000
STR H62 C6 C5 109.470 3.000
STR H61 C6 C5 109.470 3.000
STR C17 C13 C18 111.000 3.000
STR C17 C13 C12 111.000 3.000
STR C17 C13 C14 111.000 3.000
STR C18 C13 C12 111.000 3.000
STR C18 C13 C14 111.000 3.000
STR C12 C13 C14 111.000 3.000
STR C13 C18 H183 109.470 3.000
STR C13 C18 H182 109.470 3.000
STR C13 C18 H181 109.470 3.000
STR H183 C18 H182 109.470 3.000
STR H183 C18 H181 109.470 3.000
STR H182 C18 H181 109.470 3.000
STR C13 C12 H121 109.470 3.000
STR C13 C12 H122 109.470 3.000
STR C13 C12 C11 111.000 3.000
STR H121 C12 H122 107.900 3.000
STR H121 C12 C11 109.470 3.000
STR H122 C12 C11 109.470 3.000
STR C12 C11 H111 109.470 3.000
STR C12 C11 H112 109.470 3.000
STR C12 C11 C9 111.000 3.000
STR H111 C11 H112 107.900 3.000
STR H111 C11 C9 109.470 3.000
STR H112 C11 C9 109.470 3.000
STR C11 C9 H9 108.340 3.000
STR C11 C9 C10 111.000 3.000
STR C11 C9 C8 111.000 3.000
STR H9 C9 C10 108.340 3.000
STR H9 C9 C8 108.340 3.000
STR C10 C9 C8 111.000 3.000
STR C9 C10 C1 111.000 3.000
STR C9 C10 C19 111.000 3.000
STR C9 C10 C5 109.470 3.000
STR C1 C10 C19 111.000 3.000
STR C1 C10 C5 109.470 3.000
STR C19 C10 C5 109.470 3.000
STR C10 C1 H12 109.470 3.000
STR C10 C1 H11 109.470 3.000
STR C10 C1 C2 111.000 3.000
STR H12 C1 H11 107.900 3.000
STR H12 C1 C2 109.470 3.000
STR H11 C1 C2 109.470 3.000
STR C10 C19 H193 109.470 3.000
STR C10 C19 H192 109.470 3.000
STR C10 C19 H191 109.470 3.000
STR H193 C19 H192 109.470 3.000
STR H193 C19 H191 109.470 3.000
STR H192 C19 H191 109.470 3.000
STR C10 C5 C4 120.000 3.000
STR C10 C5 C6 120.000 3.000
STR C4 C5 C6 120.000 3.000
STR C5 C4 H4 120.000 3.000
STR C5 C4 C3 120.000 3.000
STR H4 C4 C3 120.000 3.000
STR C4 C3 O3 120.500 3.000
STR C4 C3 C2 120.000 3.000
STR O3 C3 C2 120.500 3.000
STR C3 C2 H22 109.470 3.000
STR C3 C2 H21 109.470 3.000
STR C3 C2 C1 109.470 3.000
STR H22 C2 H21 107.900 3.000
STR H22 C2 C1 109.470 3.000
STR H21 C2 C1 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
STR var_1 O20 C20 C21 H211 0.048 20.000 1
STR var_2 O20 C20 C17 C13 89.889 20.000 3
STR var_3 C20 C17 C16 C15 120.000 20.000 3
STR var_4 C17 C16 C15 C14 30.000 20.000 3
STR var_5 C16 C15 C14 C8 -150.000 20.000 3
STR var_6 C15 C14 C8 C7 -60.000 20.000 3
STR var_7 C14 C8 C9 C11 -60.000 20.000 3
STR var_8 C14 C8 C7 C6 180.000 20.000 3
STR var_9 C8 C7 C6 C5 60.000 20.000 3
STR var_10 C20 C17 C13 C12 90.000 20.000 1
STR var_11 C17 C13 C14 C15 30.000 20.000 1
STR var_12 C17 C13 C18 H181 65.412 20.000 1
STR var_13 C17 C13 C12 C11 180.000 20.000 1
STR var_14 C13 C12 C11 C9 -60.000 20.000 3
STR var_15 C12 C11 C9 C10 180.000 20.000 3
STR var_16 C11 C9 C10 C5 180.000 20.000 1
STR var_17 C9 C10 C1 C2 150.000 20.000 1
STR var_18 C10 C1 C2 C3 -60.000 20.000 3
STR var_19 C9 C10 C19 H191 -176.095 20.000 1
STR var_20 C9 C10 C5 C4 -120.000 20.000 1
STR var_21 C10 C5 C6 C7 -60.000 20.000 3
STR var_22 C10 C5 C4 C3 0.000 20.000 1
STR var_23 C5 C4 C3 C2 -30.000 20.000 1
STR var_24 C4 C3 C2 C1 60.000 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
STR chir_01 C8 C7 C9 C14 positiv
STR chir_02 C9 C8 C10 C11 negativ
STR chir_03 C10 C1 C5 C9 negativ
STR chir_04 C13 C12 C14 C17 negativ
STR chir_05 C14 C8 C13 C15 negativ
STR chir_06 C17 C13 C16 C20 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
STR plan-1 C3 0.020
STR plan-1 C2 0.020
STR plan-1 O3 0.020
STR plan-1 C4 0.020
STR plan-1 H4 0.020
STR plan-2 C4 0.020
STR plan-2 C3 0.020
STR plan-2 C5 0.020
STR plan-2 H4 0.020
STR plan-3 C5 0.020
STR plan-3 C4 0.020
STR plan-3 C6 0.020
STR plan-3 C10 0.020
STR plan-3 H4 0.020
STR plan-4 C20 0.020
STR plan-4 C17 0.020
STR plan-4 O20 0.020
STR plan-4 C21 0.020
# ------------------------------------------------------
|
