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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
061 061 '"2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZO' non-polymer 58 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_061
#
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
061 O34 O O 0.000 0.000 0.000 0.000
061 C33 C CR6 0.000 -0.451 0.878 -0.711
061 C32 C CR66 0.000 -0.567 2.264 -0.234
061 C31 C CR16 0.000 -0.169 2.639 1.048
061 H31 H H 0.000 0.239 1.903 1.730
061 C29 C CR6 0.000 -0.300 3.957 1.440
061 O30 O OH1 0.000 0.085 4.332 2.688
061 HOU H H 0.000 -0.662 4.243 3.296
061 C28 C CR16 0.000 -0.828 4.904 0.565
061 H28 H H 0.000 -0.926 5.933 0.888
061 C27 C CR16 0.000 -1.222 4.553 -0.695
061 H27 H H 0.000 -1.629 5.301 -1.365
061 C26 C CR66 0.000 -1.100 3.228 -1.118
061 N25 N NRD6 0.000 -1.481 2.840 -2.361
061 C20 C CR6 0.000 -1.367 1.609 -2.755
061 C21 C CH2 0.000 -1.815 1.261 -4.152
061 H211 H H 0.000 -2.623 0.528 -4.102
061 H212 H H 0.000 -0.975 0.839 -4.708
061 C22 C CH2 0.000 -2.312 2.524 -4.857
061 H221 H H 0.000 -1.503 3.256 -4.904
061 H222 H H 0.000 -3.151 2.946 -4.299
061 C23 C CH2 0.000 -2.766 2.170 -6.275
061 H231 H H 0.000 -3.574 1.437 -6.225
061 H232 H H 0.000 -1.926 1.748 -6.830
061 C24 C CH3 0.000 -3.263 3.433 -6.981
061 H243 H H 0.000 -4.078 3.846 -6.443
061 H242 H H 0.000 -2.480 4.146 -7.031
061 H241 H H 0.000 -3.579 3.192 -7.964
061 N19 N NR6 0.000 -0.871 0.617 -1.971
061 C18 C CH2 0.000 -0.779 -0.748 -2.497
061 H181 H H 0.000 0.119 -1.229 -2.104
061 H182 H H 0.000 -0.724 -0.714 -3.587
061 C15 C CR6 0.000 -1.995 -1.530 -2.077
061 C14 C CR16 0.000 -3.084 -1.618 -2.925
061 H14 H H 0.000 -3.060 -1.124 -3.888
061 C13 C CR16 0.000 -4.201 -2.335 -2.547
061 H13 H H 0.000 -5.054 -2.404 -3.211
061 C16 C CR16 0.000 -2.016 -2.164 -0.848
061 H16 H H 0.000 -1.157 -2.099 -0.192
061 C17 C CR16 0.000 -3.129 -2.879 -0.456
061 H17 H H 0.000 -3.147 -3.367 0.510
061 C12 C CR6 0.000 -4.230 -2.971 -1.306
061 C7 C CR6 0.000 -5.427 -3.741 -0.893
061 C8 C CR16 0.000 -5.856 -4.828 -1.650
061 H8 H H 0.000 -5.314 -5.113 -2.543
061 C9 C CR16 0.000 -6.970 -5.544 -1.261
061 H9 H H 0.000 -7.302 -6.388 -1.854
061 C10 C CR16 0.000 -7.667 -5.188 -0.120
061 H10 H H 0.000 -8.540 -5.757 0.177
061 C11 C CR16 0.000 -7.258 -4.114 0.642
061 H11 H H 0.000 -7.812 -3.838 1.531
061 C6 C CR6 0.000 -6.131 -3.383 0.267
061 C5 C CR5 0.000 -5.687 -2.232 1.082
061 N1 N NRD5 0.000 -5.222 -1.086 0.629
061 N4 N NR15 0.000 -5.676 -2.158 2.436
061 HN4 H H 0.000 -5.975 -2.890 3.111
061 N3 N NRD5 0.000 -5.174 -0.878 2.732
061 N2 N NRD5 0.000 -4.930 -0.302 1.604
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
061 O34 n/a C33 START
061 C33 O34 N19 .
061 C32 C33 C26 .
061 C31 C32 C29 .
061 H31 C31 . .
061 C29 C31 C28 .
061 O30 C29 HOU .
061 HOU O30 . .
061 C28 C29 C27 .
061 H28 C28 . .
061 C27 C28 H27 .
061 H27 C27 . .
061 C26 C32 N25 .
061 N25 C26 C20 .
061 C20 N25 C21 .
061 C21 C20 C22 .
061 H211 C21 . .
061 H212 C21 . .
061 C22 C21 C23 .
061 H221 C22 . .
061 H222 C22 . .
061 C23 C22 C24 .
061 H231 C23 . .
061 H232 C23 . .
061 C24 C23 H241 .
061 H243 C24 . .
061 H242 C24 . .
061 H241 C24 . .
061 N19 C33 C18 .
061 C18 N19 C15 .
061 H181 C18 . .
061 H182 C18 . .
061 C15 C18 C16 .
061 C14 C15 C13 .
061 H14 C14 . .
061 C13 C14 H13 .
061 H13 C13 . .
061 C16 C15 C17 .
061 H16 C16 . .
061 C17 C16 C12 .
061 H17 C17 . .
061 C12 C17 C7 .
061 C7 C12 C8 .
061 C8 C7 C9 .
061 H8 C8 . .
061 C9 C8 C10 .
061 H9 C9 . .
061 C10 C9 C11 .
061 H10 C10 . .
061 C11 C10 C6 .
061 H11 C11 . .
061 C6 C11 C5 .
061 C5 C6 N4 .
061 N1 C5 . .
061 N4 C5 N3 .
061 HN4 N4 . .
061 N3 N4 N2 .
061 N2 N3 . END
061 N1 N2 . ADD
061 C6 C7 . ADD
061 C12 C13 . ADD
061 N19 C20 . ADD
061 C26 C27 . 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
061 N1 N2 single 1.404 0.020
061 N1 C5 double 1.350 0.020
061 N2 N3 double 1.404 0.020
061 N3 N4 single 1.402 0.020
061 N4 C5 single 1.340 0.020
061 HN4 N4 single 1.040 0.020
061 C5 C6 single 1.490 0.020
061 C6 C7 single 1.487 0.020
061 C6 C11 double 1.390 0.020
061 C8 C7 double 1.390 0.020
061 C7 C12 single 1.487 0.020
061 C9 C8 single 1.390 0.020
061 H8 C8 single 1.083 0.020
061 C10 C9 double 1.390 0.020
061 H9 C9 single 1.083 0.020
061 C11 C10 single 1.390 0.020
061 H10 C10 single 1.083 0.020
061 H11 C11 single 1.083 0.020
061 C12 C13 double 1.390 0.020
061 C12 C17 single 1.390 0.020
061 C13 C14 single 1.390 0.020
061 H13 C13 single 1.083 0.020
061 C14 C15 double 1.390 0.020
061 H14 C14 single 1.083 0.020
061 C16 C15 single 1.390 0.020
061 C15 C18 single 1.511 0.020
061 C17 C16 double 1.390 0.020
061 H16 C16 single 1.083 0.020
061 H17 C17 single 1.083 0.020
061 C18 N19 single 1.465 0.020
061 H181 C18 single 1.092 0.020
061 H182 C18 single 1.092 0.020
061 N19 C20 single 1.410 0.020
061 N19 C33 single 1.410 0.020
061 C21 C20 single 1.511 0.020
061 C20 N25 double 1.350 0.020
061 C22 C21 single 1.524 0.020
061 H211 C21 single 1.092 0.020
061 H212 C21 single 1.092 0.020
061 C23 C22 single 1.524 0.020
061 H221 C22 single 1.092 0.020
061 H222 C22 single 1.092 0.020
061 C24 C23 single 1.513 0.020
061 H231 C23 single 1.092 0.020
061 H232 C23 single 1.092 0.020
061 H241 C24 single 1.059 0.020
061 H242 C24 single 1.059 0.020
061 H243 C24 single 1.059 0.020
061 N25 C26 single 1.350 0.020
061 C26 C27 double 1.390 0.020
061 C26 C32 single 1.490 0.020
061 C27 C28 single 1.390 0.020
061 H27 C27 single 1.083 0.020
061 C28 C29 double 1.390 0.020
061 H28 C28 single 1.083 0.020
061 O30 C29 single 1.362 0.020
061 C29 C31 single 1.390 0.020
061 HOU O30 single 0.967 0.020
061 C31 C32 double 1.390 0.020
061 H31 C31 single 1.083 0.020
061 C32 C33 single 1.490 0.020
061 C33 O34 double 1.250 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
061 O34 C33 C32 120.000 3.000
061 O34 C33 N19 120.000 3.000
061 C32 C33 N19 120.000 3.000
061 C33 C32 C31 120.000 3.000
061 C33 C32 C26 120.000 3.000
061 C31 C32 C26 120.000 3.000
061 C32 C31 H31 120.000 3.000
061 C32 C31 C29 120.000 3.000
061 H31 C31 C29 120.000 3.000
061 C31 C29 O30 120.000 3.000
061 C31 C29 C28 120.000 3.000
061 O30 C29 C28 120.000 3.000
061 C29 O30 HOU 109.470 3.000
061 C29 C28 H28 120.000 3.000
061 C29 C28 C27 120.000 3.000
061 H28 C28 C27 120.000 3.000
061 C28 C27 H27 120.000 3.000
061 C28 C27 C26 120.000 3.000
061 H27 C27 C26 120.000 3.000
061 C32 C26 N25 120.000 3.000
061 C32 C26 C27 120.000 3.000
061 N25 C26 C27 120.000 3.000
061 C26 N25 C20 120.000 3.000
061 N25 C20 C21 120.000 3.000
061 N25 C20 N19 120.000 3.000
061 C21 C20 N19 120.000 3.000
061 C20 C21 H211 109.470 3.000
061 C20 C21 H212 109.470 3.000
061 C20 C21 C22 109.470 3.000
061 H211 C21 H212 107.900 3.000
061 H211 C21 C22 109.470 3.000
061 H212 C21 C22 109.470 3.000
061 C21 C22 H221 109.470 3.000
061 C21 C22 H222 109.470 3.000
061 C21 C22 C23 111.000 3.000
061 H221 C22 H222 107.900 3.000
061 H221 C22 C23 109.470 3.000
061 H222 C22 C23 109.470 3.000
061 C22 C23 H231 109.470 3.000
061 C22 C23 H232 109.470 3.000
061 C22 C23 C24 111.000 3.000
061 H231 C23 H232 107.900 3.000
061 H231 C23 C24 109.470 3.000
061 H232 C23 C24 109.470 3.000
061 C23 C24 H243 109.470 3.000
061 C23 C24 H242 109.470 3.000
061 C23 C24 H241 109.470 3.000
061 H243 C24 H242 109.470 3.000
061 H243 C24 H241 109.470 3.000
061 H242 C24 H241 109.470 3.000
061 C33 N19 C18 120.000 3.000
061 C33 N19 C20 120.000 3.000
061 C18 N19 C20 120.000 3.000
061 N19 C18 H181 109.470 3.000
061 N19 C18 H182 109.470 3.000
061 N19 C18 C15 109.500 3.000
061 H181 C18 H182 107.900 3.000
061 H181 C18 C15 109.470 3.000
061 H182 C18 C15 109.470 3.000
061 C18 C15 C14 120.000 3.000
061 C18 C15 C16 120.000 3.000
061 C14 C15 C16 120.000 3.000
061 C15 C14 H14 120.000 3.000
061 C15 C14 C13 120.000 3.000
061 H14 C14 C13 120.000 3.000
061 C14 C13 H13 120.000 3.000
061 C14 C13 C12 120.000 3.000
061 H13 C13 C12 120.000 3.000
061 C15 C16 H16 120.000 3.000
061 C15 C16 C17 120.000 3.000
061 H16 C16 C17 120.000 3.000
061 C16 C17 H17 120.000 3.000
061 C16 C17 C12 120.000 3.000
061 H17 C17 C12 120.000 3.000
061 C17 C12 C7 120.000 3.000
061 C17 C12 C13 120.000 3.000
061 C7 C12 C13 120.000 3.000
061 C12 C7 C8 120.000 3.000
061 C12 C7 C6 120.000 3.000
061 C8 C7 C6 120.000 3.000
061 C7 C8 H8 120.000 3.000
061 C7 C8 C9 120.000 3.000
061 H8 C8 C9 120.000 3.000
061 C8 C9 H9 120.000 3.000
061 C8 C9 C10 120.000 3.000
061 H9 C9 C10 120.000 3.000
061 C9 C10 H10 120.000 3.000
061 C9 C10 C11 120.000 3.000
061 H10 C10 C11 120.000 3.000
061 C10 C11 H11 120.000 3.000
061 C10 C11 C6 120.000 3.000
061 H11 C11 C6 120.000 3.000
061 C11 C6 C5 120.000 3.000
061 C11 C6 C7 120.000 3.000
061 C5 C6 C7 120.000 3.000
061 C6 C5 N1 126.000 3.000
061 C6 C5 N4 108.000 3.000
061 N1 C5 N4 108.000 3.000
061 C5 N1 N2 108.000 3.000
061 C5 N4 HN4 126.000 3.000
061 C5 N4 N3 108.000 3.000
061 HN4 N4 N3 108.000 3.000
061 N4 N3 N2 108.000 3.000
061 N3 N2 N1 108.000 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
061 CONST_1 O34 C33 C32 C26 180.000 0.000 0
061 CONST_2 C33 C32 C31 C29 180.000 0.000 0
061 CONST_3 C32 C31 C29 C28 0.000 0.000 0
061 var_1 C31 C29 O30 HOU -89.880 20.000 1
061 CONST_4 C31 C29 C28 C27 0.000 0.000 0
061 CONST_5 C29 C28 C27 C26 0.000 0.000 0
061 CONST_6 C33 C32 C26 N25 0.000 0.000 0
061 CONST_7 C32 C26 C27 C28 0.000 0.000 0
061 CONST_8 C32 C26 N25 C20 0.000 0.000 0
061 CONST_9 C26 N25 C20 C21 180.000 0.000 0
061 var_2 N25 C20 C21 C22 1.236 20.000 2
061 var_3 C20 C21 C22 C23 180.000 20.000 3
061 var_4 C21 C22 C23 C24 -179.991 20.000 3
061 var_5 C22 C23 C24 H241 -179.955 20.000 3
061 CONST_10 O34 C33 N19 C18 0.000 0.000 0
061 CONST_11 C33 N19 C20 N25 0.000 0.000 0
061 var_6 C33 N19 C18 C15 84.883 20.000 1
061 var_7 N19 C18 C15 C16 -85.856 20.000 2
061 CONST_12 C18 C15 C14 C13 180.000 0.000 0
061 CONST_13 C15 C14 C13 C12 0.000 0.000 0
061 CONST_14 C18 C15 C16 C17 180.000 0.000 0
061 CONST_15 C15 C16 C17 C12 0.000 0.000 0
061 CONST_16 C16 C17 C12 C7 180.000 0.000 0
061 CONST_17 C17 C12 C13 C14 0.000 0.000 0
061 CONST_18 C17 C12 C7 C8 180.000 0.000 0
061 CONST_19 C12 C7 C8 C9 180.000 0.000 0
061 CONST_20 C7 C8 C9 C10 0.000 0.000 0
061 CONST_21 C8 C9 C10 C11 0.000 0.000 0
061 CONST_22 C9 C10 C11 C6 0.000 0.000 0
061 CONST_23 C10 C11 C6 C5 180.000 0.000 0
061 CONST_24 C11 C6 C7 C12 180.000 0.000 0
061 var_8 C11 C6 C5 N4 40.022 20.000 1
061 CONST_25 C6 C5 N1 N2 180.000 0.000 0
061 CONST_26 C5 N1 N2 N3 0.000 0.000 0
061 CONST_27 C6 C5 N4 N3 180.000 0.000 0
061 CONST_28 C5 N4 N3 N2 0.000 0.000 0
061 CONST_29 N4 N3 N2 N1 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
061 plan-1 N1 0.020
061 plan-1 N2 0.020
061 plan-1 C5 0.020
061 plan-1 N3 0.020
061 plan-1 N4 0.020
061 plan-1 HN4 0.020
061 plan-1 C6 0.020
061 plan-2 C6 0.020
061 plan-2 C5 0.020
061 plan-2 C7 0.020
061 plan-2 C11 0.020
061 plan-2 C8 0.020
061 plan-2 C9 0.020
061 plan-2 C10 0.020
061 plan-2 C12 0.020
061 plan-2 H8 0.020
061 plan-2 H9 0.020
061 plan-2 H10 0.020
061 plan-2 H11 0.020
061 plan-3 C12 0.020
061 plan-3 C7 0.020
061 plan-3 C13 0.020
061 plan-3 C17 0.020
061 plan-3 C14 0.020
061 plan-3 C15 0.020
061 plan-3 C16 0.020
061 plan-3 H13 0.020
061 plan-3 H14 0.020
061 plan-3 C18 0.020
061 plan-3 H16 0.020
061 plan-3 H17 0.020
061 plan-4 N19 0.020
061 plan-4 C18 0.020
061 plan-4 C20 0.020
061 plan-4 C33 0.020
061 plan-4 N25 0.020
061 plan-4 C21 0.020
061 plan-4 C26 0.020
061 plan-4 C27 0.020
061 plan-4 C32 0.020
061 plan-4 C28 0.020
061 plan-4 C29 0.020
061 plan-4 C31 0.020
061 plan-4 H27 0.020
061 plan-4 H28 0.020
061 plan-4 O30 0.020
061 plan-4 H31 0.020
061 plan-4 O34 0.020
# ------------------------------------------------------
|
