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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
XX6 XX6 '2-{[(2R)-2-HYDROXY-3-(9-PHENANTHRYLO' non-polymer 48 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XX6
#
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
XX6 O2 O OH1 0.000 0.000 0.000 0.000
XX6 H2 H H 0.000 0.030 0.603 0.755
XX6 C16 C CH1 0.000 -0.815 0.566 -1.028
XX6 H16 H H 0.000 -0.849 -0.119 -1.886
XX6 C17 C CH2 0.000 -0.223 1.907 -1.469
XX6 H171 H H 0.000 -0.106 2.556 -0.599
XX6 H172 H H 0.000 -0.892 2.381 -2.189
XX6 N N NH1 0.000 1.088 1.681 -2.092
XX6 H H H 0.000 1.519 0.774 -2.205
XX6 C18 C CH1 0.000 1.689 2.949 -2.528
XX6 H18 H H 0.000 1.422 3.744 -1.818
XX6 C20 C CH2 0.000 1.163 3.310 -3.919
XX6 H201 H H 0.000 1.539 4.294 -4.205
XX6 H202 H H 0.000 0.072 3.329 -3.901
XX6 O3 O OH1 0.000 1.609 2.335 -4.864
XX6 H3 H H 0.000 1.277 2.563 -5.743
XX6 C19 C CH2 0.000 3.210 2.801 -2.580
XX6 H191 H H 0.000 3.576 2.458 -1.610
XX6 H192 H H 0.000 3.661 3.767 -2.817
XX6 O4 O OH1 0.000 3.562 1.850 -3.587
XX6 H4 H H 0.000 4.524 1.757 -3.619
XX6 C15 C CH2 0.000 -2.232 0.785 -0.494
XX6 H151 H H 0.000 -2.829 1.299 -1.249
XX6 H152 H H 0.000 -2.189 1.395 0.411
XX6 O1 O O2 0.000 -2.828 -0.478 -0.191
XX6 C10 C CR6 0.000 -4.094 -0.461 0.297
XX6 C9 C CR16 0.000 -4.728 0.722 0.480
XX6 H9 H H 0.000 -4.211 1.642 0.236
XX6 C8 C CR66 0.000 -6.047 0.785 0.981
XX6 C14 C CR16 0.000 -6.686 2.023 1.156
XX6 H14 H H 0.000 -6.169 2.941 0.904
XX6 C13 C CR16 0.000 -7.958 2.067 1.644
XX6 H13 H H 0.000 -8.446 3.025 1.777
XX6 C12 C CR16 0.000 -8.637 0.900 1.973
XX6 H12 H H 0.000 -9.647 0.959 2.359
XX6 C11 C CR16 0.000 -8.045 -0.320 1.815
XX6 H11 H H 0.000 -8.583 -1.223 2.074
XX6 C7 C CR66 0.000 -6.741 -0.399 1.316
XX6 C4 C CR66 0.000 -6.078 -1.694 1.135
XX6 C5 C CR66 0.000 -4.761 -1.719 0.627
XX6 C3 C CR16 0.000 -6.720 -2.893 1.451
XX6 HB H H 0.000 -7.731 -2.884 1.840
XX6 C2 C CR16 0.000 -6.067 -4.079 1.266
XX6 HA H H 0.000 -6.565 -5.008 1.512
XX6 C1 C CR16 0.000 -4.770 -4.106 0.767
XX6 H1 H H 0.000 -4.270 -5.057 0.629
XX6 C6 C CR16 0.000 -4.118 -2.950 0.448
XX6 H6 H H 0.000 -3.108 -2.985 0.059
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
XX6 O2 n/a C16 START
XX6 H2 O2 . .
XX6 C16 O2 C15 .
XX6 H16 C16 . .
XX6 C17 C16 N .
XX6 H171 C17 . .
XX6 H172 C17 . .
XX6 N C17 C18 .
XX6 H N . .
XX6 C18 N C19 .
XX6 H18 C18 . .
XX6 C20 C18 O3 .
XX6 H201 C20 . .
XX6 H202 C20 . .
XX6 O3 C20 H3 .
XX6 H3 O3 . .
XX6 C19 C18 O4 .
XX6 H191 C19 . .
XX6 H192 C19 . .
XX6 O4 C19 H4 .
XX6 H4 O4 . .
XX6 C15 C16 O1 .
XX6 H151 C15 . .
XX6 H152 C15 . .
XX6 O1 C15 C10 .
XX6 C10 O1 C9 .
XX6 C9 C10 C8 .
XX6 H9 C9 . .
XX6 C8 C9 C7 .
XX6 C14 C8 C13 .
XX6 H14 C14 . .
XX6 C13 C14 C12 .
XX6 H13 C13 . .
XX6 C12 C13 C11 .
XX6 H12 C12 . .
XX6 C11 C12 H11 .
XX6 H11 C11 . .
XX6 C7 C8 C4 .
XX6 C4 C7 C3 .
XX6 C5 C4 . .
XX6 C3 C4 C2 .
XX6 HB C3 . .
XX6 C2 C3 C1 .
XX6 HA C2 . .
XX6 C1 C2 C6 .
XX6 H1 C1 . .
XX6 C6 C1 H6 .
XX6 H6 C6 . END
XX6 C10 C5 . ADD
XX6 C5 C6 . ADD
XX6 C7 C11 . 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
XX6 O4 C19 single 1.432 0.020
XX6 H4 O4 single 0.967 0.020
XX6 C19 C18 single 1.524 0.020
XX6 H191 C19 single 1.092 0.020
XX6 H192 C19 single 1.092 0.020
XX6 C20 C18 single 1.524 0.020
XX6 C18 N single 1.450 0.020
XX6 H18 C18 single 1.099 0.020
XX6 O3 C20 single 1.432 0.020
XX6 H201 C20 single 1.092 0.020
XX6 H202 C20 single 1.092 0.020
XX6 H3 O3 single 0.967 0.020
XX6 N C17 single 1.450 0.020
XX6 H N single 1.010 0.020
XX6 C17 C16 single 1.524 0.020
XX6 H171 C17 single 1.092 0.020
XX6 H172 C17 single 1.092 0.020
XX6 C16 O2 single 1.432 0.020
XX6 C15 C16 single 1.524 0.020
XX6 H16 C16 single 1.099 0.020
XX6 H2 O2 single 0.967 0.020
XX6 O1 C15 single 1.426 0.020
XX6 H151 C15 single 1.092 0.020
XX6 H152 C15 single 1.092 0.020
XX6 C10 O1 single 1.370 0.020
XX6 C10 C5 single 1.490 0.020
XX6 C9 C10 double 1.390 0.020
XX6 C5 C6 single 1.390 0.020
XX6 C5 C4 double 1.490 0.020
XX6 C6 C1 double 1.390 0.020
XX6 H6 C6 single 1.083 0.020
XX6 C1 C2 single 1.390 0.020
XX6 H1 C1 single 1.083 0.020
XX6 C2 C3 double 1.390 0.020
XX6 HA C2 single 1.083 0.020
XX6 C3 C4 single 1.390 0.020
XX6 HB C3 single 1.083 0.020
XX6 C4 C7 single 1.490 0.020
XX6 C7 C11 single 1.390 0.020
XX6 C7 C8 double 1.490 0.020
XX6 H11 C11 single 1.083 0.020
XX6 C11 C12 double 1.390 0.020
XX6 H12 C12 single 1.083 0.020
XX6 C12 C13 single 1.390 0.020
XX6 H13 C13 single 1.083 0.020
XX6 C13 C14 double 1.390 0.020
XX6 H14 C14 single 1.083 0.020
XX6 C14 C8 single 1.390 0.020
XX6 C8 C9 single 1.390 0.020
XX6 H9 C9 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
XX6 H2 O2 C16 109.470 3.000
XX6 O2 C16 H16 109.470 3.000
XX6 O2 C16 C17 109.470 3.000
XX6 O2 C16 C15 109.470 3.000
XX6 H16 C16 C17 108.340 3.000
XX6 H16 C16 C15 108.340 3.000
XX6 C17 C16 C15 109.470 3.000
XX6 C16 C17 H171 109.470 3.000
XX6 C16 C17 H172 109.470 3.000
XX6 C16 C17 N 110.000 3.000
XX6 H171 C17 H172 107.900 3.000
XX6 H171 C17 N 109.470 3.000
XX6 H172 C17 N 109.470 3.000
XX6 C17 N H 118.500 3.000
XX6 C17 N C18 120.000 3.000
XX6 H N C18 118.500 3.000
XX6 N C18 H18 108.550 3.000
XX6 N C18 C20 110.000 3.000
XX6 N C18 C19 110.000 3.000
XX6 H18 C18 C20 108.340 3.000
XX6 H18 C18 C19 108.340 3.000
XX6 C20 C18 C19 109.470 3.000
XX6 C18 C20 H201 109.470 3.000
XX6 C18 C20 H202 109.470 3.000
XX6 C18 C20 O3 109.470 3.000
XX6 H201 C20 H202 107.900 3.000
XX6 H201 C20 O3 109.470 3.000
XX6 H202 C20 O3 109.470 3.000
XX6 C20 O3 H3 109.470 3.000
XX6 C18 C19 H191 109.470 3.000
XX6 C18 C19 H192 109.470 3.000
XX6 C18 C19 O4 109.470 3.000
XX6 H191 C19 H192 107.900 3.000
XX6 H191 C19 O4 109.470 3.000
XX6 H192 C19 O4 109.470 3.000
XX6 C19 O4 H4 109.470 3.000
XX6 C16 C15 H151 109.470 3.000
XX6 C16 C15 H152 109.470 3.000
XX6 C16 C15 O1 109.470 3.000
XX6 H151 C15 H152 107.900 3.000
XX6 H151 C15 O1 109.470 3.000
XX6 H152 C15 O1 109.470 3.000
XX6 C15 O1 C10 120.000 3.000
XX6 O1 C10 C9 120.000 3.000
XX6 O1 C10 C5 120.000 3.000
XX6 C9 C10 C5 120.000 3.000
XX6 C10 C9 H9 120.000 3.000
XX6 C10 C9 C8 120.000 3.000
XX6 H9 C9 C8 120.000 3.000
XX6 C9 C8 C14 120.000 3.000
XX6 C9 C8 C7 120.000 3.000
XX6 C14 C8 C7 120.000 3.000
XX6 C8 C14 H14 120.000 3.000
XX6 C8 C14 C13 120.000 3.000
XX6 H14 C14 C13 120.000 3.000
XX6 C14 C13 H13 120.000 3.000
XX6 C14 C13 C12 120.000 3.000
XX6 H13 C13 C12 120.000 3.000
XX6 C13 C12 H12 120.000 3.000
XX6 C13 C12 C11 120.000 3.000
XX6 H12 C12 C11 120.000 3.000
XX6 C12 C11 H11 120.000 3.000
XX6 C12 C11 C7 120.000 3.000
XX6 H11 C11 C7 120.000 3.000
XX6 C8 C7 C4 120.000 3.000
XX6 C8 C7 C11 120.000 3.000
XX6 C4 C7 C11 120.000 3.000
XX6 C7 C4 C5 120.000 3.000
XX6 C7 C4 C3 120.000 3.000
XX6 C5 C4 C3 120.000 3.000
XX6 C4 C5 C10 120.000 3.000
XX6 C4 C5 C6 120.000 3.000
XX6 C10 C5 C6 120.000 3.000
XX6 C4 C3 HB 120.000 3.000
XX6 C4 C3 C2 120.000 3.000
XX6 HB C3 C2 120.000 3.000
XX6 C3 C2 HA 120.000 3.000
XX6 C3 C2 C1 120.000 3.000
XX6 HA C2 C1 120.000 3.000
XX6 C2 C1 H1 120.000 3.000
XX6 C2 C1 C6 120.000 3.000
XX6 H1 C1 C6 120.000 3.000
XX6 C1 C6 H6 120.000 3.000
XX6 C1 C6 C5 120.000 3.000
XX6 H6 C6 C5 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
XX6 var_1 H2 O2 C16 C15 -60.011 20.000 1
XX6 var_2 O2 C16 C17 N 64.997 20.000 3
XX6 var_3 C16 C17 N C18 -179.958 20.000 3
XX6 var_4 C17 N C18 C19 154.981 20.000 3
XX6 var_5 N C18 C20 O3 -64.988 20.000 3
XX6 var_6 C18 C20 O3 H3 179.997 20.000 1
XX6 var_7 N C18 C19 O4 64.992 20.000 3
XX6 var_8 C18 C19 O4 H4 -179.966 20.000 1
XX6 var_9 O2 C16 C15 O1 -64.989 20.000 3
XX6 var_10 C16 C15 O1 C10 179.957 20.000 1
XX6 var_11 C15 O1 C10 C9 -0.233 20.000 1
XX6 CONST_1 O1 C10 C5 C4 180.000 0.000 0
XX6 CONST_2 O1 C10 C9 C8 180.000 0.000 0
XX6 CONST_3 C10 C9 C8 C7 0.000 0.000 0
XX6 CONST_4 C9 C8 C14 C13 180.000 0.000 0
XX6 CONST_5 C8 C14 C13 C12 0.000 0.000 0
XX6 CONST_6 C14 C13 C12 C11 0.000 0.000 0
XX6 CONST_7 C13 C12 C11 C7 0.000 0.000 0
XX6 CONST_8 C9 C8 C7 C4 0.000 0.000 0
XX6 CONST_9 C8 C7 C11 C12 0.000 0.000 0
XX6 CONST_10 C8 C7 C4 C3 180.000 0.000 0
XX6 CONST_11 C7 C4 C5 C10 0.000 0.000 0
XX6 CONST_12 C4 C5 C6 C1 0.000 0.000 0
XX6 CONST_13 C7 C4 C3 C2 180.000 0.000 0
XX6 CONST_14 C4 C3 C2 C1 0.000 0.000 0
XX6 CONST_15 C3 C2 C1 C6 0.000 0.000 0
XX6 CONST_16 C2 C1 C6 C5 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
XX6 chir_01 C18 C19 C20 N negativ
XX6 chir_02 C16 C17 O2 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
XX6 plan-1 N 0.020
XX6 plan-1 C18 0.020
XX6 plan-1 C17 0.020
XX6 plan-1 H 0.020
XX6 plan-2 C10 0.020
XX6 plan-2 O1 0.020
XX6 plan-2 C5 0.020
XX6 plan-2 C9 0.020
XX6 plan-2 C6 0.020
XX6 plan-2 C4 0.020
XX6 plan-2 C1 0.020
XX6 plan-2 C2 0.020
XX6 plan-2 C3 0.020
XX6 plan-2 H6 0.020
XX6 plan-2 H1 0.020
XX6 plan-2 HA 0.020
XX6 plan-2 HB 0.020
XX6 plan-2 C7 0.020
XX6 plan-2 C11 0.020
XX6 plan-2 C8 0.020
XX6 plan-2 C12 0.020
XX6 plan-2 C13 0.020
XX6 plan-2 C14 0.020
XX6 plan-2 H11 0.020
XX6 plan-2 H12 0.020
XX6 plan-2 H13 0.020
XX6 plan-2 H14 0.020
XX6 plan-2 H9 0.020
# ------------------------------------------------------
|
