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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
C0Y C0Y '(3-TERT-BUTYL-4-HYDROXYPHENYL)MORPHO' non-polymer 40 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C0Y
#
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
C0Y O13 O O 0.000 0.000 0.000 0.000
C0Y C12 C C 0.000 -1.172 -0.293 0.132
C0Y N14 N N 0.000 -1.659 -0.589 1.354
C0Y C19 C CH2 0.000 -3.055 -1.022 1.529
C0Y H191 H H 0.000 -3.084 -2.075 1.816
C0Y H192 H H 0.000 -3.605 -0.886 0.595
C0Y C18 C CH2 0.000 -3.695 -0.174 2.628
C0Y H181 H H 0.000 -4.683 -0.572 2.869
C0Y H182 H H 0.000 -3.795 0.858 2.283
C0Y O17 O O2 0.000 -2.868 -0.209 3.794
C0Y C16 C CH2 0.000 -1.563 0.345 3.603
C0Y H161 H H 0.000 -1.014 0.322 4.547
C0Y H162 H H 0.000 -1.651 1.378 3.260
C0Y C15 C CH2 0.000 -0.813 -0.483 2.554
C0Y H152 H H 0.000 -0.606 -1.481 2.945
C0Y H151 H H 0.000 0.128 0.007 2.295
C0Y C7 C CR6 0.000 -2.062 -0.327 -1.045
C0Y C6 C CR16 0.000 -2.077 0.744 -1.941
C0Y H6 H H 0.000 -1.435 1.600 -1.774
C0Y C8 C CR16 0.000 -2.892 -1.429 -1.265
C0Y H8 H H 0.000 -2.884 -2.261 -0.571
C0Y C9 C CR16 0.000 -3.721 -1.456 -2.363
C0Y H9 H H 0.000 -4.361 -2.312 -2.537
C0Y C10 C CR6 0.000 -3.737 -0.386 -3.252
C0Y O11 O OH1 0.000 -4.558 -0.414 -4.331
C0Y H11 H H 0.000 -4.096 -0.822 -5.076
C0Y C5 C CR6 0.000 -2.908 0.710 -3.039
C0Y C2 C CT 0.000 -2.925 1.865 -4.008
C0Y C4 C CH3 0.000 -2.525 1.370 -5.398
C0Y H43C H H 0.000 -3.210 0.629 -5.721
C0Y H42C H H 0.000 -2.536 2.181 -6.080
C0Y H41C H H 0.000 -1.551 0.955 -5.360
C0Y C3 C CH3 0.000 -4.332 2.462 -4.064
C0Y H33C H H 0.000 -5.018 1.722 -4.385
C0Y H32C H H 0.000 -4.610 2.805 -3.101
C0Y H31C H H 0.000 -4.345 3.274 -4.744
C0Y C1 C CH3 0.000 -1.935 2.935 -3.543
C0Y H13C H H 0.000 -0.960 2.522 -3.503
C0Y H12C H H 0.000 -1.946 3.747 -4.222
C0Y H11C H H 0.000 -2.211 3.278 -2.579
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
C0Y O13 n/a C12 START
C0Y C12 O13 C7 .
C0Y N14 C12 C19 .
C0Y C19 N14 C18 .
C0Y H191 C19 . .
C0Y H192 C19 . .
C0Y C18 C19 O17 .
C0Y H181 C18 . .
C0Y H182 C18 . .
C0Y O17 C18 C16 .
C0Y C16 O17 C15 .
C0Y H161 C16 . .
C0Y H162 C16 . .
C0Y C15 C16 H151 .
C0Y H152 C15 . .
C0Y H151 C15 . .
C0Y C7 C12 C8 .
C0Y C6 C7 H6 .
C0Y H6 C6 . .
C0Y C8 C7 C9 .
C0Y H8 C8 . .
C0Y C9 C8 C10 .
C0Y H9 C9 . .
C0Y C10 C9 C5 .
C0Y O11 C10 H11 .
C0Y H11 O11 . .
C0Y C5 C10 C2 .
C0Y C2 C5 C1 .
C0Y C4 C2 H41C .
C0Y H43C C4 . .
C0Y H42C C4 . .
C0Y H41C C4 . .
C0Y C3 C2 H31C .
C0Y H33C C3 . .
C0Y H32C C3 . .
C0Y H31C C3 . .
C0Y C1 C2 H11C .
C0Y H13C C1 . .
C0Y H12C C1 . .
C0Y H11C C1 . END
C0Y C5 C6 . ADD
C0Y N14 C15 . 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
C0Y C1 C2 single 1.524 0.020
C0Y C3 C2 single 1.524 0.020
C0Y C4 C2 single 1.524 0.020
C0Y C2 C5 single 1.500 0.020
C0Y C5 C6 single 1.390 0.020
C0Y C5 C10 double 1.487 0.020
C0Y C6 C7 double 1.390 0.020
C0Y C8 C7 single 1.390 0.020
C0Y C7 C12 single 1.500 0.020
C0Y C9 C8 double 1.390 0.020
C0Y C10 C9 single 1.390 0.020
C0Y O11 C10 single 1.362 0.020
C0Y C12 O13 double 1.220 0.020
C0Y N14 C12 single 1.330 0.020
C0Y N14 C15 single 1.455 0.020
C0Y C19 N14 single 1.455 0.020
C0Y C15 C16 single 1.524 0.020
C0Y C16 O17 single 1.426 0.020
C0Y O17 C18 single 1.426 0.020
C0Y C18 C19 single 1.524 0.020
C0Y H11C C1 single 1.059 0.020
C0Y H12C C1 single 1.059 0.020
C0Y H13C C1 single 1.059 0.020
C0Y H31C C3 single 1.059 0.020
C0Y H32C C3 single 1.059 0.020
C0Y H33C C3 single 1.059 0.020
C0Y H41C C4 single 1.059 0.020
C0Y H42C C4 single 1.059 0.020
C0Y H43C C4 single 1.059 0.020
C0Y H6 C6 single 1.083 0.020
C0Y H8 C8 single 1.083 0.020
C0Y H9 C9 single 1.083 0.020
C0Y H11 O11 single 0.967 0.020
C0Y H151 C15 single 1.092 0.020
C0Y H152 C15 single 1.092 0.020
C0Y H191 C19 single 1.092 0.020
C0Y H192 C19 single 1.092 0.020
C0Y H161 C16 single 1.092 0.020
C0Y H162 C16 single 1.092 0.020
C0Y H181 C18 single 1.092 0.020
C0Y H182 C18 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
C0Y O13 C12 N14 123.000 3.000
C0Y O13 C12 C7 120.500 3.000
C0Y N14 C12 C7 120.000 3.000
C0Y C12 N14 C19 127.000 3.000
C0Y C12 N14 C15 127.000 3.000
C0Y C19 N14 C15 120.000 3.000
C0Y N14 C19 H191 109.470 3.000
C0Y N14 C19 H192 109.470 3.000
C0Y N14 C19 C18 105.000 3.000
C0Y H191 C19 H192 107.900 3.000
C0Y H191 C19 C18 109.470 3.000
C0Y H192 C19 C18 109.470 3.000
C0Y C19 C18 H181 109.470 3.000
C0Y C19 C18 H182 109.470 3.000
C0Y C19 C18 O17 109.470 3.000
C0Y H181 C18 H182 107.900 3.000
C0Y H181 C18 O17 109.470 3.000
C0Y H182 C18 O17 109.470 3.000
C0Y C18 O17 C16 111.800 3.000
C0Y O17 C16 H161 109.470 3.000
C0Y O17 C16 H162 109.470 3.000
C0Y O17 C16 C15 109.470 3.000
C0Y H161 C16 H162 107.900 3.000
C0Y H161 C16 C15 109.470 3.000
C0Y H162 C16 C15 109.470 3.000
C0Y C16 C15 H152 109.470 3.000
C0Y C16 C15 H151 109.470 3.000
C0Y C16 C15 N14 105.000 3.000
C0Y H152 C15 H151 107.900 3.000
C0Y H152 C15 N14 109.470 3.000
C0Y H151 C15 N14 109.470 3.000
C0Y C12 C7 C6 120.000 3.000
C0Y C12 C7 C8 120.000 3.000
C0Y C6 C7 C8 120.000 3.000
C0Y C7 C6 H6 120.000 3.000
C0Y C7 C6 C5 120.000 3.000
C0Y H6 C6 C5 120.000 3.000
C0Y C7 C8 H8 120.000 3.000
C0Y C7 C8 C9 120.000 3.000
C0Y H8 C8 C9 120.000 3.000
C0Y C8 C9 H9 120.000 3.000
C0Y C8 C9 C10 120.000 3.000
C0Y H9 C9 C10 120.000 3.000
C0Y C9 C10 O11 120.000 3.000
C0Y C9 C10 C5 120.000 3.000
C0Y O11 C10 C5 120.000 3.000
C0Y C10 O11 H11 109.470 3.000
C0Y C10 C5 C2 120.000 3.000
C0Y C10 C5 C6 120.000 3.000
C0Y C2 C5 C6 120.000 3.000
C0Y C5 C2 C4 109.500 3.000
C0Y C5 C2 C3 109.500 3.000
C0Y C5 C2 C1 109.500 3.000
C0Y C4 C2 C3 111.000 3.000
C0Y C4 C2 C1 111.000 3.000
C0Y C3 C2 C1 111.000 3.000
C0Y C2 C4 H43C 109.470 3.000
C0Y C2 C4 H42C 109.470 3.000
C0Y C2 C4 H41C 109.470 3.000
C0Y H43C C4 H42C 109.470 3.000
C0Y H43C C4 H41C 109.470 3.000
C0Y H42C C4 H41C 109.470 3.000
C0Y C2 C3 H33C 109.470 3.000
C0Y C2 C3 H32C 109.470 3.000
C0Y C2 C3 H31C 109.470 3.000
C0Y H33C C3 H32C 109.470 3.000
C0Y H33C C3 H31C 109.470 3.000
C0Y H32C C3 H31C 109.470 3.000
C0Y C2 C1 H13C 109.470 3.000
C0Y C2 C1 H12C 109.470 3.000
C0Y C2 C1 H11C 109.470 3.000
C0Y H13C C1 H12C 109.470 3.000
C0Y H13C C1 H11C 109.470 3.000
C0Y H12C C1 H11C 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
C0Y CONST_1 O13 C12 N14 C19 180.000 0.000 0
C0Y var_1 C12 N14 C15 C16 120.000 20.000 1
C0Y var_2 C12 N14 C19 C18 -120.000 20.000 1
C0Y var_3 N14 C19 C18 O17 -60.000 20.000 3
C0Y var_4 C19 C18 O17 C16 60.000 20.000 1
C0Y var_5 C18 O17 C16 C15 -60.000 20.000 1
C0Y var_6 O17 C16 C15 N14 60.000 20.000 3
C0Y var_7 O13 C12 C7 C8 131.362 20.000 1
C0Y CONST_2 C12 C7 C6 C5 180.000 0.000 0
C0Y CONST_3 C12 C7 C8 C9 180.000 0.000 0
C0Y CONST_4 C7 C8 C9 C10 0.000 0.000 0
C0Y CONST_5 C8 C9 C10 C5 0.000 0.000 0
C0Y var_8 C9 C10 O11 H11 -89.718 20.000 1
C0Y CONST_6 C9 C10 C5 C2 180.000 0.000 0
C0Y CONST_7 C10 C5 C6 C7 0.000 0.000 0
C0Y var_9 C10 C5 C2 C1 179.681 20.000 1
C0Y var_10 C5 C2 C4 H41C -59.978 20.000 1
C0Y var_11 C5 C2 C3 H31C -179.999 20.000 1
C0Y var_12 C5 C2 C1 H11C -59.980 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
C0Y chir_01 C2 C1 C3 C4 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
C0Y plan-1 C5 0.020
C0Y plan-1 C2 0.020
C0Y plan-1 C6 0.020
C0Y plan-1 C10 0.020
C0Y plan-1 C7 0.020
C0Y plan-1 C8 0.020
C0Y plan-1 C9 0.020
C0Y plan-1 H6 0.020
C0Y plan-1 C12 0.020
C0Y plan-1 H8 0.020
C0Y plan-1 H9 0.020
C0Y plan-1 O11 0.020
C0Y plan-2 C12 0.020
C0Y plan-2 C7 0.020
C0Y plan-2 O13 0.020
C0Y plan-2 N14 0.020
C0Y plan-3 N14 0.020
C0Y plan-3 C12 0.020
C0Y plan-3 C15 0.020
C0Y plan-3 C19 0.020
# ------------------------------------------------------
|
