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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
X1H X1H '[6-HYDROXY-2-(4-HYDROXYPHENYL)-1-BEN' non-polymer 43 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X1H
#
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
X1H O1 O O 0.000 0.000 0.000 0.000
X1H C15 C C 0.000 -1.101 -0.287 -0.436
X1H C16 C CR6 0.000 -1.917 -1.317 0.238
X1H C18 C CR16 0.000 -1.478 -1.883 1.439
X1H H18 H H 0.000 -0.540 -1.566 1.876
X1H C20 C CR16 0.000 -2.242 -2.843 2.065
X1H H20 H H 0.000 -1.902 -3.283 2.994
X1H C17 C CR16 0.000 -3.126 -1.731 -0.325
X1H H17 H H 0.000 -3.467 -1.299 -1.257
X1H C19 C CR16 0.000 -3.885 -2.690 0.309
X1H H19 H H 0.000 -4.824 -3.011 -0.126
X1H C21 C CR6 0.000 -3.449 -3.247 1.504
X1H O3 O O2 0.000 -4.199 -4.194 2.125
X1H C22 C CH3 0.000 -5.365 -4.651 1.437
X1H H223 H H 0.000 -5.094 -4.998 0.474
X1H H222 H H 0.000 -5.811 -5.441 1.984
X1H H221 H H 0.000 -6.055 -3.853 1.343
X1H C8 C CR5 0.000 -1.613 0.387 -1.628
X1H C7 C CR5 0.000 -2.438 1.478 -1.574
X1H C4 C CR6 0.000 -2.910 2.108 -0.328
X1H C6 C CR16 0.000 -4.265 2.408 -0.165
X1H H6 H H 0.000 -4.969 2.184 -0.956
X1H C5 C CR16 0.000 -4.704 2.990 1.004
X1H H5 H H 0.000 -5.756 3.214 1.135
X1H C3 C CR6 0.000 -3.799 3.290 2.015
X1H O2 O OH1 0.000 -4.234 3.870 3.163
X1H HA H H 0.000 -4.277 4.829 3.043
X1H C1 C CR16 0.000 -2.450 2.999 1.855
X1H H1 H H 0.000 -1.748 3.234 2.645
X1H C2 C CR16 0.000 -2.003 2.411 0.692
X1H H2 H H 0.000 -0.952 2.184 0.568
X1H S1 S S2 0.000 -2.853 2.028 -3.185
X1H C9 C CR56 0.000 -1.907 0.759 -3.952
X1H C11 C CR56 0.000 -1.298 -0.045 -2.990
X1H C10 C CR16 0.000 -1.711 0.485 -5.310
X1H H10 H H 0.000 -2.184 1.109 -6.059
X1H C12 C CR6 0.000 -0.919 -0.574 -5.701
X1H O4 O OH1 0.000 -0.736 -0.833 -7.024
X1H H4 H H 0.000 -1.422 -1.441 -7.331
X1H C14 C CR16 0.000 -0.310 -1.380 -4.744
X1H H14 H H 0.000 0.311 -2.211 -5.054
X1H C13 C CR16 0.000 -0.492 -1.123 -3.409
X1H H13 H H 0.000 -0.013 -1.754 -2.671
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
X1H O1 n/a C15 START
X1H C15 O1 C8 .
X1H C16 C15 C17 .
X1H C18 C16 C20 .
X1H H18 C18 . .
X1H C20 C18 H20 .
X1H H20 C20 . .
X1H C17 C16 C19 .
X1H H17 C17 . .
X1H C19 C17 C21 .
X1H H19 C19 . .
X1H C21 C19 O3 .
X1H O3 C21 C22 .
X1H C22 O3 H221 .
X1H H223 C22 . .
X1H H222 C22 . .
X1H H221 C22 . .
X1H C8 C15 C7 .
X1H C7 C8 S1 .
X1H C4 C7 C6 .
X1H C6 C4 C5 .
X1H H6 C6 . .
X1H C5 C6 C3 .
X1H H5 C5 . .
X1H C3 C5 C1 .
X1H O2 C3 HA .
X1H HA O2 . .
X1H C1 C3 C2 .
X1H H1 C1 . .
X1H C2 C1 H2 .
X1H H2 C2 . .
X1H S1 C7 C9 .
X1H C9 S1 C10 .
X1H C11 C9 . .
X1H C10 C9 C12 .
X1H H10 C10 . .
X1H C12 C10 C14 .
X1H O4 C12 H4 .
X1H H4 O4 . .
X1H C14 C12 C13 .
X1H H14 C14 . .
X1H C13 C14 H13 .
X1H H13 C13 . END
X1H C21 C20 . ADD
X1H C8 C11 . ADD
X1H C11 C13 . ADD
X1H C4 C2 . 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
X1H C22 O3 single 1.426 0.020
X1H O3 C21 single 1.370 0.020
X1H C21 C20 single 1.390 0.020
X1H C21 C19 double 1.390 0.020
X1H C20 C18 double 1.390 0.020
X1H C18 C16 single 1.390 0.020
X1H C19 C17 single 1.390 0.020
X1H C17 C16 double 1.390 0.020
X1H C16 C15 single 1.500 0.020
X1H C15 O1 double 1.220 0.020
X1H C8 C15 single 1.490 0.020
X1H C8 C11 single 1.490 0.020
X1H C7 C8 double 1.490 0.020
X1H C11 C13 single 1.390 0.020
X1H C11 C9 double 1.490 0.020
X1H C13 C14 double 1.390 0.020
X1H C14 C12 single 1.390 0.020
X1H O4 C12 single 1.362 0.020
X1H C12 C10 double 1.390 0.020
X1H C10 C9 single 1.390 0.020
X1H C9 S1 single 1.695 0.020
X1H S1 C7 single 1.745 0.020
X1H C4 C7 single 1.490 0.020
X1H C4 C2 single 1.390 0.020
X1H C6 C4 double 1.390 0.020
X1H C2 C1 double 1.390 0.020
X1H C1 C3 single 1.390 0.020
X1H O2 C3 single 1.362 0.020
X1H C3 C5 double 1.390 0.020
X1H C5 C6 single 1.390 0.020
X1H H221 C22 single 1.059 0.020
X1H H222 C22 single 1.059 0.020
X1H H223 C22 single 1.059 0.020
X1H H20 C20 single 1.083 0.020
X1H H19 C19 single 1.083 0.020
X1H H18 C18 single 1.083 0.020
X1H H17 C17 single 1.083 0.020
X1H H13 C13 single 1.083 0.020
X1H H14 C14 single 1.083 0.020
X1H H4 O4 single 0.967 0.020
X1H H10 C10 single 1.083 0.020
X1H H2 C2 single 1.083 0.020
X1H H6 C6 single 1.083 0.020
X1H H1 C1 single 1.083 0.020
X1H HA O2 single 0.967 0.020
X1H H5 C5 single 1.083 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
X1H O1 C15 C16 120.500 3.000
X1H O1 C15 C8 120.500 3.000
X1H C16 C15 C8 120.000 3.000
X1H C15 C16 C18 120.000 3.000
X1H C15 C16 C17 120.000 3.000
X1H C18 C16 C17 120.000 3.000
X1H C16 C18 H18 120.000 3.000
X1H C16 C18 C20 120.000 3.000
X1H H18 C18 C20 120.000 3.000
X1H C18 C20 H20 120.000 3.000
X1H C18 C20 C21 120.000 3.000
X1H H20 C20 C21 120.000 3.000
X1H C16 C17 H17 120.000 3.000
X1H C16 C17 C19 120.000 3.000
X1H H17 C17 C19 120.000 3.000
X1H C17 C19 H19 120.000 3.000
X1H C17 C19 C21 120.000 3.000
X1H H19 C19 C21 120.000 3.000
X1H C19 C21 O3 120.000 3.000
X1H C19 C21 C20 120.000 3.000
X1H O3 C21 C20 120.000 3.000
X1H C21 O3 C22 120.000 3.000
X1H O3 C22 H223 109.470 3.000
X1H O3 C22 H222 109.470 3.000
X1H O3 C22 H221 109.470 3.000
X1H H223 C22 H222 109.470 3.000
X1H H223 C22 H221 109.470 3.000
X1H H222 C22 H221 109.470 3.000
X1H C15 C8 C7 117.000 3.000
X1H C15 C8 C11 108.000 3.000
X1H C7 C8 C11 108.000 3.000
X1H C8 C7 C4 126.000 3.000
X1H C8 C7 S1 108.000 3.000
X1H C4 C7 S1 108.000 3.000
X1H C7 C4 C6 120.000 3.000
X1H C7 C4 C2 120.000 3.000
X1H C6 C4 C2 120.000 3.000
X1H C4 C6 H6 120.000 3.000
X1H C4 C6 C5 120.000 3.000
X1H H6 C6 C5 120.000 3.000
X1H C6 C5 H5 120.000 3.000
X1H C6 C5 C3 120.000 3.000
X1H H5 C5 C3 120.000 3.000
X1H C5 C3 O2 120.000 3.000
X1H C5 C3 C1 120.000 3.000
X1H O2 C3 C1 120.000 3.000
X1H C3 O2 HA 109.470 3.000
X1H C3 C1 H1 120.000 3.000
X1H C3 C1 C2 120.000 3.000
X1H H1 C1 C2 120.000 3.000
X1H C1 C2 H2 120.000 3.000
X1H C1 C2 C4 120.000 3.000
X1H H2 C2 C4 120.000 3.000
X1H C7 S1 C9 92.681 3.000
X1H S1 C9 C11 120.000 3.000
X1H S1 C9 C10 120.000 3.000
X1H C11 C9 C10 120.000 3.000
X1H C9 C11 C8 108.000 3.000
X1H C9 C11 C13 120.000 3.000
X1H C8 C11 C13 126.000 3.000
X1H C9 C10 H10 120.000 3.000
X1H C9 C10 C12 120.000 3.000
X1H H10 C10 C12 120.000 3.000
X1H C10 C12 O4 120.000 3.000
X1H C10 C12 C14 120.000 3.000
X1H O4 C12 C14 120.000 3.000
X1H C12 O4 H4 109.470 3.000
X1H C12 C14 H14 120.000 3.000
X1H C12 C14 C13 120.000 3.000
X1H H14 C14 C13 120.000 3.000
X1H C14 C13 H13 120.000 3.000
X1H C14 C13 C11 120.000 3.000
X1H H13 C13 C11 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
X1H var_1 O1 C15 C16 C17 -174.409 20.000 1
X1H CONST_1 C15 C16 C18 C20 180.000 0.000 0
X1H CONST_2 C16 C18 C20 C21 0.000 0.000 0
X1H CONST_3 C15 C16 C17 C19 180.000 0.000 0
X1H CONST_4 C16 C17 C19 C21 0.000 0.000 0
X1H CONST_5 C17 C19 C21 O3 180.000 0.000 0
X1H CONST_6 C19 C21 C20 C18 0.000 0.000 0
X1H var_2 C19 C21 O3 C22 5.201 20.000 1
X1H var_3 C21 O3 C22 H221 -64.842 20.000 1
X1H var_4 O1 C15 C8 C7 -95.456 20.000 1
X1H CONST_7 C15 C8 C11 C9 180.000 0.000 0
X1H CONST_8 C15 C8 C7 S1 180.000 0.000 0
X1H var_5 C8 C7 C4 C6 -131.879 20.000 1
X1H CONST_9 C7 C4 C2 C1 180.000 0.000 0
X1H CONST_10 C7 C4 C6 C5 180.000 0.000 0
X1H CONST_11 C4 C6 C5 C3 0.000 0.000 0
X1H CONST_12 C6 C5 C3 C1 0.000 0.000 0
X1H var_6 C5 C3 O2 HA -85.009 20.000 1
X1H CONST_13 C5 C3 C1 C2 0.000 0.000 0
X1H CONST_14 C3 C1 C2 C4 0.000 0.000 0
X1H CONST_15 C8 C7 S1 C9 0.000 0.000 0
X1H CONST_16 C7 S1 C9 C10 180.000 0.000 0
X1H CONST_17 S1 C9 C11 C8 0.000 0.000 0
X1H CONST_18 C9 C11 C13 C14 0.000 0.000 0
X1H CONST_19 S1 C9 C10 C12 180.000 0.000 0
X1H CONST_20 C9 C10 C12 C14 0.000 0.000 0
X1H var_7 C10 C12 O4 H4 -89.914 20.000 1
X1H CONST_21 C10 C12 C14 C13 0.000 0.000 0
X1H CONST_22 C12 C14 C13 C11 0.000 0.000 0
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
X1H plan-1 C21 0.020
X1H plan-1 O3 0.020
X1H plan-1 C20 0.020
X1H plan-1 C19 0.020
X1H plan-1 C18 0.020
X1H plan-1 C17 0.020
X1H plan-1 C16 0.020
X1H plan-1 H20 0.020
X1H plan-1 H18 0.020
X1H plan-1 H19 0.020
X1H plan-1 H17 0.020
X1H plan-1 C15 0.020
X1H plan-2 C15 0.020
X1H plan-2 C16 0.020
X1H plan-2 O1 0.020
X1H plan-2 C8 0.020
X1H plan-3 C8 0.020
X1H plan-3 C15 0.020
X1H plan-3 C11 0.020
X1H plan-3 C7 0.020
X1H plan-3 S1 0.020
X1H plan-3 C13 0.020
X1H plan-3 C9 0.020
X1H plan-3 C14 0.020
X1H plan-3 C12 0.020
X1H plan-3 C10 0.020
X1H plan-3 H13 0.020
X1H plan-3 H14 0.020
X1H plan-3 O4 0.020
X1H plan-3 H10 0.020
X1H plan-3 C4 0.020
X1H plan-4 C4 0.020
X1H plan-4 C7 0.020
X1H plan-4 C2 0.020
X1H plan-4 C6 0.020
X1H plan-4 C1 0.020
X1H plan-4 C3 0.020
X1H plan-4 C5 0.020
X1H plan-4 H2 0.020
X1H plan-4 H1 0.020
X1H plan-4 O2 0.020
X1H plan-4 H5 0.020
X1H plan-4 H6 0.020
# ------------------------------------------------------
|
