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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
I0G I0G '(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2' non-polymer 39 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_I0G
#
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
I0G O20 O OH1 0.000 0.000 0.000 0.000
I0G HO20 H H 0.000 0.576 -0.366 -0.686
I0G C19 C CR6 0.000 -1.290 -0.356 -0.253
I0G C18 C CR16 0.000 -1.624 -0.947 -1.470
I0G H18 H H 0.000 -0.857 -1.123 -2.215
I0G C17 C CR16 0.000 -2.946 -1.313 -1.729
I0G H17 H H 0.000 -3.206 -1.772 -2.675
I0G C21 C CR16 0.000 -2.276 -0.130 0.707
I0G H21 H H 0.000 -2.016 0.329 1.653
I0G C22 C CR16 0.000 -3.597 -0.495 0.449
I0G H22 H H 0.000 -4.364 -0.319 1.194
I0G C16 C CR6 0.000 -3.930 -1.087 -0.769
I0G C14 C CH1 0.000 -5.368 -1.486 -1.049
I0G H14 H H 0.000 -5.522 -1.425 -2.135
I0G C2 C CH1 0.000 -5.658 -2.928 -0.621
I0G H2 H H 0.000 -4.948 -3.597 -1.128
I0G C1 C CH2 0.000 -5.590 -3.193 0.895
I0G H11A H H 0.000 -5.726 -2.267 1.459
I0G H12 H H 0.000 -4.636 -3.648 1.169
I0G C24 C CH2 0.000 -6.729 -4.159 1.217
I0G H241 H H 0.000 -7.485 -3.685 1.846
I0G H242 H H 0.000 -6.356 -5.058 1.714
I0G C23 C CH2 0.000 -7.344 -4.536 -0.124
I0G H231 H H 0.000 -8.420 -4.707 -0.042
I0G H232 H H 0.000 -6.868 -5.420 -0.554
I0G C4 C CH1 0.000 -7.085 -3.326 -1.024
I0G H4 H H 0.000 -7.091 -3.646 -2.075
I0G O13 O O2 0.000 -6.271 -0.557 -0.431
I0G C12 C CR6 0.000 -7.597 -0.882 -0.563
I0G C6 C CR6 0.000 -8.053 -2.178 -0.843
I0G C11 C CR16 0.000 -8.502 0.165 -0.368
I0G H11 H H 0.000 -8.138 1.155 -0.121
I0G C10 C CR16 0.000 -9.871 -0.063 -0.491
I0G H10 H H 0.000 -10.572 0.749 -0.340
I0G C8 C CR6 0.000 -10.337 -1.336 -0.807
I0G O9 O OH1 0.000 -11.673 -1.558 -0.940
I0G HO9 H H 0.000 -11.992 -1.132 -1.747
I0G C7 C CR16 0.000 -9.434 -2.386 -0.986
I0G H7 H H 0.000 -9.804 -3.372 -1.237
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
I0G O20 n/a C19 START
I0G HO20 O20 . .
I0G C19 O20 C21 .
I0G C18 C19 C17 .
I0G H18 C18 . .
I0G C17 C18 H17 .
I0G H17 C17 . .
I0G C21 C19 C22 .
I0G H21 C21 . .
I0G C22 C21 C16 .
I0G H22 C22 . .
I0G C16 C22 C14 .
I0G C14 C16 O13 .
I0G H14 C14 . .
I0G C2 C14 C1 .
I0G H2 C2 . .
I0G C1 C2 C24 .
I0G H11A C1 . .
I0G H12 C1 . .
I0G C24 C1 C23 .
I0G H241 C24 . .
I0G H242 C24 . .
I0G C23 C24 C4 .
I0G H231 C23 . .
I0G H232 C23 . .
I0G C4 C23 H4 .
I0G H4 C4 . .
I0G O13 C14 C12 .
I0G C12 O13 C11 .
I0G C6 C12 . .
I0G C11 C12 C10 .
I0G H11 C11 . .
I0G C10 C11 C8 .
I0G H10 C10 . .
I0G C8 C10 C7 .
I0G O9 C8 HO9 .
I0G HO9 O9 . .
I0G C7 C8 H7 .
I0G H7 C7 . END
I0G C4 C6 . ADD
I0G C4 C2 . ADD
I0G C6 C7 . ADD
I0G C17 C16 . 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
I0G C4 C23 single 1.524 0.020
I0G C4 C6 single 1.480 0.020
I0G C4 C2 single 1.524 0.020
I0G H4 C4 single 1.099 0.020
I0G C6 C7 single 1.390 0.020
I0G C6 C12 double 1.487 0.020
I0G C7 C8 double 1.390 0.020
I0G H7 C7 single 1.083 0.020
I0G O9 C8 single 1.362 0.020
I0G C8 C10 single 1.390 0.020
I0G C10 C11 double 1.390 0.020
I0G H10 C10 single 1.083 0.020
I0G C17 C16 single 1.390 0.020
I0G C17 C18 double 1.390 0.020
I0G H17 C17 single 1.083 0.020
I0G C22 C21 single 1.390 0.020
I0G C21 C19 double 1.390 0.020
I0G H21 C21 single 1.083 0.020
I0G C16 C22 double 1.390 0.020
I0G H22 C22 single 1.083 0.020
I0G C23 C24 single 1.524 0.020
I0G C24 C1 single 1.524 0.020
I0G H241 C24 single 1.092 0.020
I0G H242 C24 single 1.092 0.020
I0G C1 C2 single 1.524 0.020
I0G H11A C1 single 1.092 0.020
I0G H12 C1 single 1.092 0.020
I0G C2 C14 single 1.524 0.020
I0G H2 C2 single 1.099 0.020
I0G HO9 O9 single 0.967 0.020
I0G C11 C12 single 1.390 0.020
I0G H11 C11 single 1.083 0.020
I0G C12 O13 single 1.370 0.020
I0G O13 C14 single 1.426 0.020
I0G C14 C16 single 1.480 0.020
I0G H14 C14 single 1.099 0.020
I0G C18 C19 single 1.390 0.020
I0G H18 C18 single 1.083 0.020
I0G C19 O20 single 1.362 0.020
I0G HO20 O20 single 0.967 0.020
I0G H231 C23 single 1.092 0.020
I0G H232 C23 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
I0G HO20 O20 C19 109.470 3.000
I0G O20 C19 C18 120.000 3.000
I0G O20 C19 C21 120.000 3.000
I0G C18 C19 C21 120.000 3.000
I0G C19 C18 H18 120.000 3.000
I0G C19 C18 C17 120.000 3.000
I0G H18 C18 C17 120.000 3.000
I0G C18 C17 H17 120.000 3.000
I0G C18 C17 C16 120.000 3.000
I0G H17 C17 C16 120.000 3.000
I0G C19 C21 H21 120.000 3.000
I0G C19 C21 C22 120.000 3.000
I0G H21 C21 C22 120.000 3.000
I0G C21 C22 H22 120.000 3.000
I0G C21 C22 C16 120.000 3.000
I0G H22 C22 C16 120.000 3.000
I0G C22 C16 C14 120.000 3.000
I0G C22 C16 C17 120.000 3.000
I0G C14 C16 C17 120.000 3.000
I0G C16 C14 H14 109.470 3.000
I0G C16 C14 C2 109.470 3.000
I0G C16 C14 O13 109.470 3.000
I0G H14 C14 C2 108.340 3.000
I0G H14 C14 O13 109.470 3.000
I0G C2 C14 O13 109.470 3.000
I0G C14 C2 H2 108.340 3.000
I0G C14 C2 C1 111.000 3.000
I0G C14 C2 C4 111.000 3.000
I0G H2 C2 C1 108.340 3.000
I0G H2 C2 C4 108.340 3.000
I0G C1 C2 C4 111.000 3.000
I0G C2 C1 H11A 109.470 3.000
I0G C2 C1 H12 109.470 3.000
I0G C2 C1 C24 111.000 3.000
I0G H11A C1 H12 107.900 3.000
I0G H11A C1 C24 109.470 3.000
I0G H12 C1 C24 109.470 3.000
I0G C1 C24 H241 109.470 3.000
I0G C1 C24 H242 109.470 3.000
I0G C1 C24 C23 111.000 3.000
I0G H241 C24 H242 107.900 3.000
I0G H241 C24 C23 109.470 3.000
I0G H242 C24 C23 109.470 3.000
I0G C24 C23 H231 109.470 3.000
I0G C24 C23 H232 109.470 3.000
I0G C24 C23 C4 111.000 3.000
I0G H231 C23 H232 107.900 3.000
I0G H231 C23 C4 109.470 3.000
I0G H232 C23 C4 109.470 3.000
I0G C23 C4 H4 108.340 3.000
I0G C23 C4 C6 109.470 3.000
I0G C23 C4 C2 111.000 3.000
I0G C6 C4 C2 109.470 3.000
I0G H4 C4 C6 109.470 3.000
I0G H4 C4 C2 108.340 3.000
I0G C14 O13 C12 120.000 3.000
I0G O13 C12 C6 120.000 3.000
I0G O13 C12 C11 120.000 3.000
I0G C6 C12 C11 120.000 3.000
I0G C12 C6 C4 120.000 3.000
I0G C12 C6 C7 120.000 3.000
I0G C4 C6 C7 120.000 3.000
I0G C12 C11 H11 120.000 3.000
I0G C12 C11 C10 120.000 3.000
I0G H11 C11 C10 120.000 3.000
I0G C11 C10 H10 120.000 3.000
I0G C11 C10 C8 120.000 3.000
I0G H10 C10 C8 120.000 3.000
I0G C10 C8 O9 120.000 3.000
I0G C10 C8 C7 120.000 3.000
I0G O9 C8 C7 120.000 3.000
I0G C8 O9 HO9 109.470 3.000
I0G C8 C7 H7 120.000 3.000
I0G C8 C7 C6 120.000 3.000
I0G H7 C7 C6 120.000 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
I0G var_1 HO20 O20 C19 C21 169.739 20.000 1
I0G CONST_1 O20 C19 C18 C17 180.000 0.000 0
I0G CONST_2 C19 C18 C17 C16 0.000 0.000 0
I0G CONST_3 C18 C17 C16 C22 0.000 0.000 0
I0G CONST_4 O20 C19 C21 C22 180.000 0.000 0
I0G CONST_5 C19 C21 C22 C16 0.000 0.000 0
I0G CONST_6 C21 C22 C16 C14 180.000 0.000 0
I0G var_2 C22 C16 C14 O13 34.111 20.000 1
I0G var_3 C16 C14 C2 C1 60.000 20.000 3
I0G var_4 C14 C2 C1 C24 150.000 20.000 3
I0G var_5 C2 C1 C24 C23 0.000 20.000 3
I0G var_6 C1 C24 C23 C4 -30.000 20.000 3
I0G var_7 C24 C23 C4 C6 -90.000 20.000 3
I0G var_8 C23 C4 C6 C12 120.000 20.000 1
I0G var_9 C23 C4 C2 C14 -150.000 20.000 3
I0G var_10 C16 C14 O13 C12 180.000 20.000 1
I0G var_11 C14 O13 C12 C11 -150.000 20.000 1
I0G CONST_7 O13 C12 C6 C4 0.000 0.000 0
I0G CONST_8 C12 C6 C7 C8 0.000 0.000 0
I0G CONST_9 O13 C12 C11 C10 180.000 0.000 0
I0G CONST_10 C12 C11 C10 C8 0.000 0.000 0
I0G CONST_11 C11 C10 C8 C7 0.000 0.000 0
I0G var_12 C10 C8 O9 HO9 70.718 20.000 1
I0G CONST_12 C10 C8 C7 C6 0.000 0.000 0
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
I0G chir_01 C4 C6 C2 C23 negativ
I0G chir_02 C2 C4 C1 C14 positiv
I0G chir_03 C14 C2 O13 C16 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
I0G plan-1 C6 0.020
I0G plan-1 C4 0.020
I0G plan-1 C7 0.020
I0G plan-1 C12 0.020
I0G plan-1 C8 0.020
I0G plan-1 C10 0.020
I0G plan-1 C11 0.020
I0G plan-1 H7 0.020
I0G plan-1 O9 0.020
I0G plan-1 H10 0.020
I0G plan-1 H11 0.020
I0G plan-1 O13 0.020
I0G plan-2 C17 0.020
I0G plan-2 C16 0.020
I0G plan-2 C18 0.020
I0G plan-2 H17 0.020
I0G plan-2 C21 0.020
I0G plan-2 C22 0.020
I0G plan-2 C19 0.020
I0G plan-2 H21 0.020
I0G plan-2 H22 0.020
I0G plan-2 C14 0.020
I0G plan-2 H18 0.020
I0G plan-2 O20 0.020
# ------------------------------------------------------
|
