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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
CI2 CI2 '(5BETA)-PREGNANE-3,20-DIONE ' non-polymer 55 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CI2
#
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
CI2 O14 O O 0.000 0.000 0.000 0.000
CI2 C13 C C 0.000 -1.201 0.085 -0.101
CI2 C12 C CH2 0.000 -2.069 -1.153 -0.101
CI2 H40 H H 0.000 -2.669 -1.185 0.810
CI2 H39 H H 0.000 -1.442 -2.046 -0.154
CI2 C15 C CH2 0.000 -1.875 1.433 -0.229
CI2 H41 H H 0.000 -1.124 2.214 -0.367
CI2 H42 H H 0.000 -2.459 1.645 0.669
CI2 C16 C CH2 0.000 -2.804 1.395 -1.447
CI2 H43 H H 0.000 -2.203 1.290 -2.353
CI2 H44 H H 0.000 -3.371 2.327 -1.494
CI2 C17 C CT 0.000 -3.769 0.216 -1.335
CI2 C18 C CH3 0.000 -4.739 0.243 -2.519
CI2 H47 H H 0.000 -5.411 -0.573 -2.445
CI2 H46 H H 0.000 -5.285 1.150 -2.509
CI2 H45 H H 0.000 -4.194 0.169 -3.425
CI2 C11 C CH1 0.000 -2.994 -1.103 -1.323
CI2 H38 H H 0.000 -2.397 -1.189 -2.242
CI2 C10 C CH2 0.000 -3.985 -2.267 -1.243
CI2 H36 H H 0.000 -3.439 -3.213 -1.250
CI2 H37 H H 0.000 -4.659 -2.232 -2.102
CI2 C9 C CH2 0.000 -4.797 -2.154 0.050
CI2 H35 H H 0.000 -4.120 -2.188 0.906
CI2 H34 H H 0.000 -5.500 -2.987 0.110
CI2 C19 C CH1 0.000 -4.582 0.345 -0.034
CI2 H48 H H 0.000 -3.891 0.291 0.819
CI2 C8 C CH1 0.000 -5.565 -0.834 0.056
CI2 H33 H H 0.000 -6.258 -0.804 -0.796
CI2 C20 C CH2 0.000 -5.299 1.691 0.005
CI2 H49 H H 0.000 -5.905 1.787 -0.898
CI2 H50 H H 0.000 -4.547 2.483 0.023
CI2 C21 C CH2 0.000 -6.202 1.810 1.246
CI2 H51 H H 0.000 -6.763 2.746 1.211
CI2 H52 H H 0.000 -5.594 1.785 2.153
CI2 C22 C CT 0.000 -7.171 0.634 1.249
CI2 C23 C CH3 0.000 -7.933 0.590 -0.078
CI2 H55 H H 0.000 -8.528 -0.286 -0.116
CI2 H54 H H 0.000 -8.557 1.442 -0.157
CI2 H53 H H 0.000 -7.244 0.582 -0.883
CI2 C7 C CH1 0.000 -6.340 -0.677 1.351
CI2 H32 H H 0.000 -5.651 -0.627 2.206
CI2 C6 C CH2 0.000 -7.435 -1.719 1.606
CI2 H30 H H 0.000 -7.045 -2.635 2.056
CI2 H31 H H 0.000 -7.995 -1.968 0.703
CI2 C5 C CH2 0.000 -8.371 -1.001 2.616
CI2 H29 H H 0.000 -8.119 -1.272 3.644
CI2 H28 H H 0.000 -9.417 -1.247 2.422
CI2 C4 C CH1 0.000 -8.149 0.518 2.412
CI2 H27 H H 0.000 -7.717 0.965 3.319
CI2 C2 C C 0.000 -9.451 1.195 2.068
CI2 O3 O O 0.000 -10.336 0.568 1.537
CI2 C1 C CH3 0.000 -9.651 2.654 2.388
CI2 H26 H H 0.000 -9.554 2.804 3.432
CI2 H25 H H 0.000 -8.921 3.231 1.880
CI2 H24 H H 0.000 -10.617 2.956 2.077
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
CI2 O14 n/a C13 START
CI2 C13 O14 C15 .
CI2 C12 C13 H39 .
CI2 H40 C12 . .
CI2 H39 C12 . .
CI2 C15 C13 C16 .
CI2 H41 C15 . .
CI2 H42 C15 . .
CI2 C16 C15 C17 .
CI2 H43 C16 . .
CI2 H44 C16 . .
CI2 C17 C16 C19 .
CI2 C18 C17 H45 .
CI2 H47 C18 . .
CI2 H46 C18 . .
CI2 H45 C18 . .
CI2 C11 C17 C10 .
CI2 H38 C11 . .
CI2 C10 C11 C9 .
CI2 H36 C10 . .
CI2 H37 C10 . .
CI2 C9 C10 H34 .
CI2 H35 C9 . .
CI2 H34 C9 . .
CI2 C19 C17 C20 .
CI2 H48 C19 . .
CI2 C8 C19 H33 .
CI2 H33 C8 . .
CI2 C20 C19 C21 .
CI2 H49 C20 . .
CI2 H50 C20 . .
CI2 C21 C20 C22 .
CI2 H51 C21 . .
CI2 H52 C21 . .
CI2 C22 C21 C4 .
CI2 C23 C22 H53 .
CI2 H55 C23 . .
CI2 H54 C23 . .
CI2 H53 C23 . .
CI2 C7 C22 C6 .
CI2 H32 C7 . .
CI2 C6 C7 C5 .
CI2 H30 C6 . .
CI2 H31 C6 . .
CI2 C5 C6 H28 .
CI2 H29 C5 . .
CI2 H28 C5 . .
CI2 C4 C22 C2 .
CI2 H27 C4 . .
CI2 C2 C4 C1 .
CI2 O3 C2 . .
CI2 C1 C2 H24 .
CI2 H26 C1 . .
CI2 H25 C1 . .
CI2 H24 C1 . END
CI2 C4 C5 . ADD
CI2 C7 C8 . ADD
CI2 C8 C9 . ADD
CI2 C11 C12 . 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
CI2 C1 C2 single 1.500 0.020
CI2 H24 C1 single 1.059 0.020
CI2 H25 C1 single 1.059 0.020
CI2 H26 C1 single 1.059 0.020
CI2 O3 C2 double 1.220 0.020
CI2 C2 C4 single 1.500 0.020
CI2 C4 C5 single 1.524 0.020
CI2 C4 C22 single 1.524 0.020
CI2 H27 C4 single 1.099 0.020
CI2 C5 C6 single 1.524 0.020
CI2 H28 C5 single 1.092 0.020
CI2 H29 C5 single 1.092 0.020
CI2 C6 C7 single 1.524 0.020
CI2 H30 C6 single 1.092 0.020
CI2 H31 C6 single 1.092 0.020
CI2 C7 C8 single 1.524 0.020
CI2 C7 C22 single 1.524 0.020
CI2 H32 C7 single 1.099 0.020
CI2 C8 C9 single 1.524 0.020
CI2 C8 C19 single 1.524 0.020
CI2 H33 C8 single 1.099 0.020
CI2 C9 C10 single 1.524 0.020
CI2 H34 C9 single 1.092 0.020
CI2 H35 C9 single 1.092 0.020
CI2 C10 C11 single 1.524 0.020
CI2 H36 C10 single 1.092 0.020
CI2 H37 C10 single 1.092 0.020
CI2 C11 C12 single 1.524 0.020
CI2 C11 C17 single 1.524 0.020
CI2 H38 C11 single 1.099 0.020
CI2 C12 C13 single 1.510 0.020
CI2 H39 C12 single 1.092 0.020
CI2 H40 C12 single 1.092 0.020
CI2 C13 O14 double 1.220 0.020
CI2 C15 C13 single 1.510 0.020
CI2 C16 C15 single 1.524 0.020
CI2 H41 C15 single 1.092 0.020
CI2 H42 C15 single 1.092 0.020
CI2 C17 C16 single 1.524 0.020
CI2 H43 C16 single 1.092 0.020
CI2 H44 C16 single 1.092 0.020
CI2 C18 C17 single 1.524 0.020
CI2 C19 C17 single 1.524 0.020
CI2 H45 C18 single 1.059 0.020
CI2 H46 C18 single 1.059 0.020
CI2 H47 C18 single 1.059 0.020
CI2 C20 C19 single 1.524 0.020
CI2 H48 C19 single 1.099 0.020
CI2 C21 C20 single 1.524 0.020
CI2 H49 C20 single 1.092 0.020
CI2 H50 C20 single 1.092 0.020
CI2 C22 C21 single 1.524 0.020
CI2 H51 C21 single 1.092 0.020
CI2 H52 C21 single 1.092 0.020
CI2 C23 C22 single 1.524 0.020
CI2 H53 C23 single 1.059 0.020
CI2 H54 C23 single 1.059 0.020
CI2 H55 C23 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
CI2 O14 C13 C12 120.500 3.000
CI2 O14 C13 C15 120.500 3.000
CI2 C12 C13 C15 120.000 3.000
CI2 C13 C12 H40 109.470 3.000
CI2 C13 C12 H39 109.470 3.000
CI2 C13 C12 C11 109.470 3.000
CI2 H40 C12 H39 107.900 3.000
CI2 H40 C12 C11 109.470 3.000
CI2 H39 C12 C11 109.470 3.000
CI2 C13 C15 H41 109.470 3.000
CI2 C13 C15 H42 109.470 3.000
CI2 C13 C15 C16 109.470 3.000
CI2 H41 C15 H42 107.900 3.000
CI2 H41 C15 C16 109.470 3.000
CI2 H42 C15 C16 109.470 3.000
CI2 C15 C16 H43 109.470 3.000
CI2 C15 C16 H44 109.470 3.000
CI2 C15 C16 C17 111.000 3.000
CI2 H43 C16 H44 107.900 3.000
CI2 H43 C16 C17 109.470 3.000
CI2 H44 C16 C17 109.470 3.000
CI2 C16 C17 C11 111.000 3.000
CI2 C16 C17 C18 111.000 3.000
CI2 C16 C17 C19 111.000 3.000
CI2 C11 C17 C18 111.000 3.000
CI2 C11 C17 C19 111.000 3.000
CI2 C18 C17 C19 111.000 3.000
CI2 C17 C11 H38 108.340 3.000
CI2 C17 C11 C10 111.000 3.000
CI2 C17 C11 C12 111.000 3.000
CI2 H38 C11 C10 108.340 3.000
CI2 H38 C11 C12 108.340 3.000
CI2 C10 C11 C12 109.470 3.000
CI2 C11 C10 H36 109.470 3.000
CI2 C11 C10 H37 109.470 3.000
CI2 C11 C10 C9 111.000 3.000
CI2 H36 C10 H37 107.900 3.000
CI2 H36 C10 C9 109.470 3.000
CI2 H37 C10 C9 109.470 3.000
CI2 C10 C9 H35 109.470 3.000
CI2 C10 C9 H34 109.470 3.000
CI2 C10 C9 C8 111.000 3.000
CI2 H35 C9 H34 107.900 3.000
CI2 H35 C9 C8 109.470 3.000
CI2 H34 C9 C8 109.470 3.000
CI2 C17 C18 H47 109.470 3.000
CI2 C17 C18 H46 109.470 3.000
CI2 C17 C18 H45 109.470 3.000
CI2 H47 C18 H46 109.470 3.000
CI2 H47 C18 H45 109.470 3.000
CI2 H46 C18 H45 109.470 3.000
CI2 C17 C19 H48 108.340 3.000
CI2 C17 C19 C8 111.000 3.000
CI2 C17 C19 C20 111.000 3.000
CI2 H48 C19 C8 108.340 3.000
CI2 H48 C19 C20 108.340 3.000
CI2 C8 C19 C20 111.000 3.000
CI2 C19 C8 H33 108.340 3.000
CI2 C19 C8 C7 111.000 3.000
CI2 C19 C8 C9 111.000 3.000
CI2 C7 C8 C9 111.000 3.000
CI2 H33 C8 C7 108.340 3.000
CI2 H33 C8 C9 108.340 3.000
CI2 C19 C20 H49 109.470 3.000
CI2 C19 C20 H50 109.470 3.000
CI2 C19 C20 C21 111.000 3.000
CI2 H49 C20 H50 107.900 3.000
CI2 H49 C20 C21 109.470 3.000
CI2 H50 C20 C21 109.470 3.000
CI2 C20 C21 H51 109.470 3.000
CI2 C20 C21 H52 109.470 3.000
CI2 C20 C21 C22 111.000 3.000
CI2 H51 C21 H52 107.900 3.000
CI2 H51 C21 C22 109.470 3.000
CI2 H52 C21 C22 109.470 3.000
CI2 C21 C22 C23 111.000 3.000
CI2 C21 C22 C7 111.000 3.000
CI2 C21 C22 C4 111.000 3.000
CI2 C23 C22 C7 111.000 3.000
CI2 C23 C22 C4 111.000 3.000
CI2 C7 C22 C4 111.000 3.000
CI2 C22 C23 H55 109.470 3.000
CI2 C22 C23 H54 109.470 3.000
CI2 C22 C23 H53 109.470 3.000
CI2 H55 C23 H54 109.470 3.000
CI2 H55 C23 H53 109.470 3.000
CI2 H54 C23 H53 109.470 3.000
CI2 C22 C7 H32 108.340 3.000
CI2 C22 C7 C6 111.000 3.000
CI2 C22 C7 C8 111.000 3.000
CI2 H32 C7 C6 108.340 3.000
CI2 H32 C7 C8 108.340 3.000
CI2 C6 C7 C8 111.000 3.000
CI2 C7 C6 H30 109.470 3.000
CI2 C7 C6 H31 109.470 3.000
CI2 C7 C6 C5 111.000 3.000
CI2 H30 C6 H31 107.900 3.000
CI2 H30 C6 C5 109.470 3.000
CI2 H31 C6 C5 109.470 3.000
CI2 C6 C5 H29 109.470 3.000
CI2 C6 C5 H28 109.470 3.000
CI2 C6 C5 C4 111.000 3.000
CI2 H29 C5 H28 107.900 3.000
CI2 H29 C5 C4 109.470 3.000
CI2 H28 C5 C4 109.470 3.000
CI2 C22 C4 H27 108.340 3.000
CI2 C22 C4 C2 109.470 3.000
CI2 C22 C4 C5 111.000 3.000
CI2 H27 C4 C2 108.810 3.000
CI2 H27 C4 C5 108.340 3.000
CI2 C2 C4 C5 109.470 3.000
CI2 C4 C2 O3 120.500 3.000
CI2 C4 C2 C1 120.000 3.000
CI2 O3 C2 C1 123.000 3.000
CI2 C2 C1 H26 109.470 3.000
CI2 C2 C1 H25 109.470 3.000
CI2 C2 C1 H24 109.470 3.000
CI2 H26 C1 H25 109.470 3.000
CI2 H26 C1 H24 109.470 3.000
CI2 H25 C1 H24 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
CI2 var_1 O14 C13 C12 C11 -120.000 20.000 3
CI2 var_2 O14 C13 C15 C16 120.000 20.000 3
CI2 var_3 C13 C15 C16 C17 60.000 20.000 3
CI2 var_4 C15 C16 C17 C19 60.000 20.000 1
CI2 var_5 C16 C17 C11 C10 180.000 20.000 1
CI2 var_6 C17 C11 C12 C13 -60.000 20.000 3
CI2 var_7 C17 C11 C10 C9 -60.000 20.000 3
CI2 var_8 C11 C10 C9 C8 60.000 20.000 3
CI2 var_9 C16 C17 C18 H45 60.027 20.000 1
CI2 var_10 C16 C17 C19 C20 60.000 20.000 1
CI2 var_11 C17 C19 C8 C7 180.000 20.000 3
CI2 var_12 C19 C8 C9 C10 -60.000 20.000 3
CI2 var_13 C17 C19 C20 C21 180.000 20.000 3
CI2 var_14 C19 C20 C21 C22 -60.000 20.000 3
CI2 var_15 C20 C21 C22 C4 180.000 20.000 1
CI2 var_16 C21 C22 C23 H53 53.912 20.000 1
CI2 var_17 C21 C22 C7 C6 180.000 20.000 1
CI2 var_18 C22 C7 C8 C19 60.000 20.000 3
CI2 var_19 C22 C7 C6 C5 -30.000 20.000 3
CI2 var_20 C7 C6 C5 C4 30.000 20.000 3
CI2 var_21 C21 C22 C4 C2 90.000 20.000 1
CI2 var_22 C22 C4 C5 C6 0.000 20.000 3
CI2 var_23 C22 C4 C2 C1 -90.049 20.000 3
CI2 var_24 C4 C2 C1 H24 -179.987 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
CI2 chir_01 C4 C2 C5 C22 negativ
CI2 chir_02 C7 C6 C8 C22 negativ
CI2 chir_03 C8 C7 C9 C19 positiv
CI2 chir_04 C11 C10 C12 C17 positiv
CI2 chir_05 C17 C11 C16 C18 negativ
CI2 chir_06 C19 C8 C17 C20 negativ
CI2 chir_07 C22 C4 C7 C21 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
CI2 plan-1 C2 0.020
CI2 plan-1 C1 0.020
CI2 plan-1 O3 0.020
CI2 plan-1 C4 0.020
CI2 plan-2 C13 0.020
CI2 plan-2 C12 0.020
CI2 plan-2 O14 0.020
CI2 plan-2 C15 0.020
# ------------------------------------------------------
|
