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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
AE2 AE2 'AETIOCHOLANOLONE ' non-polymer 51 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AE2
#
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
AE2 O17 O O 0.000 0.000 0.000 0.000
AE2 C17 C C 0.000 -1.104 0.007 -0.487
AE2 C16 C CH2 0.000 -1.496 0.532 -1.859
AE2 H161 H H 0.000 -1.027 -0.059 -2.649
AE2 H162 H H 0.000 -1.207 1.579 -1.971
AE2 C15 C CH2 0.000 -3.040 0.405 -1.962
AE2 H151 H H 0.000 -3.358 -0.522 -2.442
AE2 H152 H H 0.000 -3.501 1.254 -2.471
AE2 C14 C CH1 0.000 -3.471 0.395 -0.490
AE2 H14 H H 0.000 -3.433 1.408 -0.066
AE2 C8 C CH1 0.000 -4.797 -0.272 -0.173
AE2 H8 H H 0.000 -4.791 -1.306 -0.545
AE2 C7 C CH2 0.000 -5.948 0.501 -0.815
AE2 H71 H H 0.000 -5.818 0.510 -1.900
AE2 H72 H H 0.000 -5.950 1.527 -0.441
AE2 C6 C CH2 0.000 -7.274 -0.174 -0.465
AE2 H62 H H 0.000 -7.270 -1.200 -0.841
AE2 H61 H H 0.000 -8.096 0.378 -0.926
AE2 C13 C CT 0.000 -2.363 -0.512 0.142
AE2 C18 C CH3 0.000 -2.591 -1.963 -0.290
AE2 H183 H H 0.000 -2.603 -2.019 -1.348
AE2 H182 H H 0.000 -1.809 -2.571 0.085
AE2 H181 H H 0.000 -3.518 -2.305 0.092
AE2 C12 C CH2 0.000 -2.471 -0.408 1.649
AE2 H121 H H 0.000 -2.414 0.636 1.965
AE2 H122 H H 0.000 -1.672 -0.977 2.130
AE2 C11 C CH2 0.000 -3.834 -0.994 2.053
AE2 H111 H H 0.000 -3.948 -0.894 3.134
AE2 H112 H H 0.000 -3.850 -2.052 1.782
AE2 C9 C CH1 0.000 -4.978 -0.271 1.351
AE2 H9 H H 0.000 -5.011 0.769 1.704
AE2 C10 C CT 0.000 -6.301 -0.955 1.700
AE2 C1 C CH2 0.000 -6.484 -0.968 3.219
AE2 H12 H H 0.000 -5.660 -1.516 3.680
AE2 H11 H H 0.000 -7.429 -1.457 3.467
AE2 C19 C CH3 0.000 -6.286 -2.392 1.176
AE2 H193 H H 0.000 -6.160 -2.384 0.124
AE2 H192 H H 0.000 -5.485 -2.923 1.622
AE2 H191 H H 0.000 -7.202 -2.866 1.417
AE2 C5 C CH1 0.000 -7.456 -0.188 1.055
AE2 H5 H H 0.000 -8.407 -0.679 1.305
AE2 C4 C CH2 0.000 -7.471 1.249 1.579
AE2 H41 H H 0.000 -8.295 1.796 1.116
AE2 H42 H H 0.000 -6.526 1.737 1.330
AE2 C3 C CH1 0.000 -7.654 1.235 3.097
AE2 H3 H H 0.000 -8.605 0.744 3.346
AE2 O3 O OH1 0.000 -7.669 2.578 3.587
AE2 HO3 H H 0.000 -7.785 2.569 4.547
AE2 C2 C CH2 0.000 -6.500 0.468 3.743
AE2 H22 H H 0.000 -6.631 0.460 4.827
AE2 H21 H H 0.000 -5.555 0.957 3.496
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
AE2 O17 n/a C17 START
AE2 C17 O17 C13 .
AE2 C16 C17 C15 .
AE2 H161 C16 . .
AE2 H162 C16 . .
AE2 C15 C16 C14 .
AE2 H151 C15 . .
AE2 H152 C15 . .
AE2 C14 C15 C8 .
AE2 H14 C14 . .
AE2 C8 C14 C7 .
AE2 H8 C8 . .
AE2 C7 C8 C6 .
AE2 H71 C7 . .
AE2 H72 C7 . .
AE2 C6 C7 H61 .
AE2 H62 C6 . .
AE2 H61 C6 . .
AE2 C13 C17 C12 .
AE2 C18 C13 H181 .
AE2 H183 C18 . .
AE2 H182 C18 . .
AE2 H181 C18 . .
AE2 C12 C13 C11 .
AE2 H121 C12 . .
AE2 H122 C12 . .
AE2 C11 C12 C9 .
AE2 H111 C11 . .
AE2 H112 C11 . .
AE2 C9 C11 C10 .
AE2 H9 C9 . .
AE2 C10 C9 C5 .
AE2 C1 C10 H11 .
AE2 H12 C1 . .
AE2 H11 C1 . .
AE2 C19 C10 H191 .
AE2 H193 C19 . .
AE2 H192 C19 . .
AE2 H191 C19 . .
AE2 C5 C10 C4 .
AE2 H5 C5 . .
AE2 C4 C5 C3 .
AE2 H41 C4 . .
AE2 H42 C4 . .
AE2 C3 C4 C2 .
AE2 H3 C3 . .
AE2 O3 C3 HO3 .
AE2 HO3 O3 . .
AE2 C2 C3 H21 .
AE2 H22 C2 . .
AE2 H21 C2 . END
AE2 C1 C2 . ADD
AE2 C5 C6 . ADD
AE2 C8 C9 . ADD
AE2 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
AE2 C1 C2 single 1.524 0.020
AE2 C1 C10 single 1.524 0.020
AE2 H11 C1 single 1.092 0.020
AE2 H12 C1 single 1.092 0.020
AE2 C2 C3 single 1.524 0.020
AE2 H21 C2 single 1.092 0.020
AE2 H22 C2 single 1.092 0.020
AE2 O3 C3 single 1.432 0.020
AE2 C3 C4 single 1.524 0.020
AE2 H3 C3 single 1.099 0.020
AE2 HO3 O3 single 0.967 0.020
AE2 C4 C5 single 1.524 0.020
AE2 H41 C4 single 1.092 0.020
AE2 H42 C4 single 1.092 0.020
AE2 C5 C6 single 1.524 0.020
AE2 C5 C10 single 1.524 0.020
AE2 H5 C5 single 1.099 0.020
AE2 C6 C7 single 1.524 0.020
AE2 H61 C6 single 1.092 0.020
AE2 H62 C6 single 1.092 0.020
AE2 C7 C8 single 1.524 0.020
AE2 H71 C7 single 1.092 0.020
AE2 H72 C7 single 1.092 0.020
AE2 C8 C9 single 1.524 0.020
AE2 C8 C14 single 1.524 0.020
AE2 H8 C8 single 1.099 0.020
AE2 C10 C9 single 1.524 0.020
AE2 C9 C11 single 1.524 0.020
AE2 H9 C9 single 1.099 0.020
AE2 C19 C10 single 1.524 0.020
AE2 C11 C12 single 1.524 0.020
AE2 H111 C11 single 1.092 0.020
AE2 H112 C11 single 1.092 0.020
AE2 C12 C13 single 1.524 0.020
AE2 H121 C12 single 1.092 0.020
AE2 H122 C12 single 1.092 0.020
AE2 C13 C14 single 1.524 0.020
AE2 C13 C17 single 1.507 0.020
AE2 C18 C13 single 1.524 0.020
AE2 C14 C15 single 1.524 0.020
AE2 H14 C14 single 1.099 0.020
AE2 C15 C16 single 1.524 0.020
AE2 H151 C15 single 1.092 0.020
AE2 H152 C15 single 1.092 0.020
AE2 C16 C17 single 1.510 0.020
AE2 H161 C16 single 1.092 0.020
AE2 H162 C16 single 1.092 0.020
AE2 C17 O17 double 1.220 0.020
AE2 H181 C18 single 1.059 0.020
AE2 H182 C18 single 1.059 0.020
AE2 H183 C18 single 1.059 0.020
AE2 H191 C19 single 1.059 0.020
AE2 H192 C19 single 1.059 0.020
AE2 H193 C19 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
AE2 O17 C17 C16 120.500 3.000
AE2 O17 C17 C13 120.500 3.000
AE2 C16 C17 C13 120.000 3.000
AE2 C17 C16 H161 109.470 3.000
AE2 C17 C16 H162 109.470 3.000
AE2 C17 C16 C15 109.470 3.000
AE2 H161 C16 H162 107.900 3.000
AE2 H161 C16 C15 109.470 3.000
AE2 H162 C16 C15 109.470 3.000
AE2 C16 C15 H151 109.470 3.000
AE2 C16 C15 H152 109.470 3.000
AE2 C16 C15 C14 111.000 3.000
AE2 H151 C15 H152 107.900 3.000
AE2 H151 C15 C14 109.470 3.000
AE2 H152 C15 C14 109.470 3.000
AE2 C15 C14 H14 108.340 3.000
AE2 C15 C14 C8 111.000 3.000
AE2 C15 C14 C13 111.000 3.000
AE2 H14 C14 C8 108.340 3.000
AE2 H14 C14 C13 108.340 3.000
AE2 C8 C14 C13 111.000 3.000
AE2 C14 C8 H8 108.340 3.000
AE2 C14 C8 C7 111.000 3.000
AE2 C14 C8 C9 111.000 3.000
AE2 H8 C8 C7 108.340 3.000
AE2 H8 C8 C9 108.340 3.000
AE2 C7 C8 C9 111.000 3.000
AE2 C8 C7 H71 109.470 3.000
AE2 C8 C7 H72 109.470 3.000
AE2 C8 C7 C6 111.000 3.000
AE2 H71 C7 H72 107.900 3.000
AE2 H71 C7 C6 109.470 3.000
AE2 H72 C7 C6 109.470 3.000
AE2 C7 C6 H62 109.470 3.000
AE2 C7 C6 H61 109.470 3.000
AE2 C7 C6 C5 111.000 3.000
AE2 H62 C6 H61 107.900 3.000
AE2 H62 C6 C5 109.470 3.000
AE2 H61 C6 C5 109.470 3.000
AE2 C17 C13 C18 109.470 3.000
AE2 C17 C13 C12 109.470 3.000
AE2 C17 C13 C14 109.470 3.000
AE2 C18 C13 C12 111.000 3.000
AE2 C18 C13 C14 111.000 3.000
AE2 C12 C13 C14 111.000 3.000
AE2 C13 C18 H183 109.470 3.000
AE2 C13 C18 H182 109.470 3.000
AE2 C13 C18 H181 109.470 3.000
AE2 H183 C18 H182 109.470 3.000
AE2 H183 C18 H181 109.470 3.000
AE2 H182 C18 H181 109.470 3.000
AE2 C13 C12 H121 109.470 3.000
AE2 C13 C12 H122 109.470 3.000
AE2 C13 C12 C11 111.000 3.000
AE2 H121 C12 H122 107.900 3.000
AE2 H121 C12 C11 109.470 3.000
AE2 H122 C12 C11 109.470 3.000
AE2 C12 C11 H111 109.470 3.000
AE2 C12 C11 H112 109.470 3.000
AE2 C12 C11 C9 111.000 3.000
AE2 H111 C11 H112 107.900 3.000
AE2 H111 C11 C9 109.470 3.000
AE2 H112 C11 C9 109.470 3.000
AE2 C11 C9 H9 108.340 3.000
AE2 C11 C9 C10 111.000 3.000
AE2 C11 C9 C8 111.000 3.000
AE2 H9 C9 C10 108.340 3.000
AE2 H9 C9 C8 108.340 3.000
AE2 C10 C9 C8 111.000 3.000
AE2 C9 C10 C1 111.000 3.000
AE2 C9 C10 C19 111.000 3.000
AE2 C9 C10 C5 111.000 3.000
AE2 C1 C10 C19 111.000 3.000
AE2 C1 C10 C5 111.000 3.000
AE2 C19 C10 C5 111.000 3.000
AE2 C10 C1 H12 109.470 3.000
AE2 C10 C1 H11 109.470 3.000
AE2 C10 C1 C2 111.000 3.000
AE2 H12 C1 H11 107.900 3.000
AE2 H12 C1 C2 109.470 3.000
AE2 H11 C1 C2 109.470 3.000
AE2 C10 C19 H193 109.470 3.000
AE2 C10 C19 H192 109.470 3.000
AE2 C10 C19 H191 109.470 3.000
AE2 H193 C19 H192 109.470 3.000
AE2 H193 C19 H191 109.470 3.000
AE2 H192 C19 H191 109.470 3.000
AE2 C10 C5 H5 108.340 3.000
AE2 C10 C5 C4 111.000 3.000
AE2 C10 C5 C6 111.000 3.000
AE2 H5 C5 C4 108.340 3.000
AE2 H5 C5 C6 108.340 3.000
AE2 C4 C5 C6 109.470 3.000
AE2 C5 C4 H41 109.470 3.000
AE2 C5 C4 H42 109.470 3.000
AE2 C5 C4 C3 111.000 3.000
AE2 H41 C4 H42 107.900 3.000
AE2 H41 C4 C3 109.470 3.000
AE2 H42 C4 C3 109.470 3.000
AE2 C4 C3 H3 108.340 3.000
AE2 C4 C3 O3 109.470 3.000
AE2 C4 C3 C2 109.470 3.000
AE2 H3 C3 O3 109.470 3.000
AE2 H3 C3 C2 108.340 3.000
AE2 O3 C3 C2 109.470 3.000
AE2 C3 O3 HO3 109.470 3.000
AE2 C3 C2 H22 109.470 3.000
AE2 C3 C2 H21 109.470 3.000
AE2 C3 C2 C1 111.000 3.000
AE2 H22 C2 H21 107.900 3.000
AE2 H22 C2 C1 109.470 3.000
AE2 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
AE2 var_1 O17 C17 C16 C15 180.000 20.000 3
AE2 var_2 C17 C16 C15 C14 30.000 20.000 3
AE2 var_3 C16 C15 C14 C8 -150.000 20.000 3
AE2 var_4 C15 C14 C8 C7 -60.000 20.000 3
AE2 var_5 C14 C8 C9 C11 -60.000 20.000 3
AE2 var_6 C14 C8 C7 C6 180.000 20.000 3
AE2 var_7 C8 C7 C6 C5 60.000 20.000 3
AE2 var_8 O17 C17 C13 C12 30.000 20.000 1
AE2 var_9 C17 C13 C14 C15 30.000 20.000 1
AE2 var_10 C17 C13 C18 H181 -175.583 20.000 1
AE2 var_11 C17 C13 C12 C11 180.000 20.000 1
AE2 var_12 C13 C12 C11 C9 -60.000 20.000 3
AE2 var_13 C12 C11 C9 C10 180.000 20.000 3
AE2 var_14 C11 C9 C10 C5 180.000 20.000 1
AE2 var_15 C9 C10 C1 C2 60.000 20.000 1
AE2 var_16 C10 C1 C2 C3 60.000 20.000 3
AE2 var_17 C9 C10 C19 H191 -179.991 20.000 1
AE2 var_18 C9 C10 C5 C4 -60.000 20.000 1
AE2 var_19 C10 C5 C6 C7 -60.000 20.000 3
AE2 var_20 C10 C5 C4 C3 -60.000 20.000 3
AE2 var_21 C5 C4 C3 C2 60.000 20.000 3
AE2 var_22 C4 C3 O3 HO3 179.998 20.000 1
AE2 var_23 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
AE2 chir_01 C3 C2 O3 C4 negativ
AE2 chir_02 C5 C4 C6 C10 negativ
AE2 chir_03 C8 C7 C9 C14 positiv
AE2 chir_04 C9 C8 C10 C11 negativ
AE2 chir_05 C10 C1 C5 C9 negativ
AE2 chir_06 C13 C12 C14 C17 negativ
AE2 chir_07 C14 C8 C13 C15 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
AE2 plan-1 C17 0.020
AE2 plan-1 C13 0.000
AE2 plan-1 C16 0.000
AE2 plan-1 O17 0.000
# ------------------------------------------------------
|
