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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
AB3 AB3 '3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[' non-polymer 38 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AB3
#
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
AB3 O33 O OH1 0.000 0.000 0.000 0.000
AB3 H33 H H 0.000 0.339 0.699 -0.575
AB3 C29 C CR6 0.000 -1.220 -0.400 -0.446
AB3 C28 C CR16 0.000 -2.366 0.225 0.017
AB3 H28 H H 0.000 -2.292 1.036 0.731
AB3 C26 C CR16 0.000 -1.316 -1.432 -1.369
AB3 H26 H H 0.000 -0.419 -1.915 -1.734
AB3 C30 C CR16 0.000 -2.555 -1.844 -1.825
AB3 H30 H H 0.000 -2.625 -2.650 -2.545
AB3 C27 C CR16 0.000 -3.703 -1.230 -1.366
AB3 H27 H H 0.000 -4.671 -1.554 -1.725
AB3 C18 C CR6 0.000 -3.614 -0.192 -0.438
AB3 C13 C CR5 0.000 -4.845 0.469 0.057
AB3 N15 N NRD5 0.000 -5.033 1.760 0.192
AB3 C4 C CR56 0.000 -6.074 -0.198 0.486
AB3 C2 C CR6 0.000 -6.499 -1.534 0.579
AB3 N1 N NH2 0.000 -5.662 -2.570 0.213
AB3 HN12 H H 0.000 -6.035 -3.499 0.046
AB3 HN11 H H 0.000 -4.665 -2.412 0.107
AB3 N5 N NRD6 0.000 -7.726 -1.776 1.029
AB3 C6 C CR16 0.000 -8.531 -0.788 1.380
AB3 H6 H H 0.000 -9.524 -1.030 1.740
AB3 N3 N NRD6 0.000 -8.177 0.475 1.311
AB3 C7 C CR56 0.000 -6.964 0.819 0.878
AB3 N11 N NR5 0.000 -6.318 2.005 0.689
AB3 C14 C CT 0.000 -6.880 3.329 0.966
AB3 C21 C CH3 0.000 -8.132 3.542 0.112
AB3 H213 H H 0.000 -8.850 2.798 0.344
AB3 H212 H H 0.000 -8.539 4.499 0.312
AB3 H211 H H 0.000 -7.877 3.476 -0.914
AB3 C19 C CH3 0.000 -7.253 3.425 2.448
AB3 H193 H H 0.000 -7.970 2.681 2.682
AB3 H192 H H 0.000 -6.387 3.278 3.041
AB3 H191 H H 0.000 -7.659 4.382 2.650
AB3 C20 C CH3 0.000 -5.844 4.404 0.630
AB3 H203 H H 0.000 -5.585 4.339 -0.395
AB3 H202 H H 0.000 -6.250 5.362 0.831
AB3 H201 H H 0.000 -4.978 4.257 1.222
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
AB3 O33 n/a C29 START
AB3 H33 O33 . .
AB3 C29 O33 C26 .
AB3 C28 C29 H28 .
AB3 H28 C28 . .
AB3 C26 C29 C30 .
AB3 H26 C26 . .
AB3 C30 C26 C27 .
AB3 H30 C30 . .
AB3 C27 C30 C18 .
AB3 H27 C27 . .
AB3 C18 C27 C13 .
AB3 C13 C18 C4 .
AB3 N15 C13 . .
AB3 C4 C13 C7 .
AB3 C2 C4 N5 .
AB3 N1 C2 HN11 .
AB3 HN12 N1 . .
AB3 HN11 N1 . .
AB3 N5 C2 C6 .
AB3 C6 N5 N3 .
AB3 H6 C6 . .
AB3 N3 C6 . .
AB3 C7 C4 N11 .
AB3 N11 C7 C14 .
AB3 C14 N11 C20 .
AB3 C21 C14 H211 .
AB3 H213 C21 . .
AB3 H212 C21 . .
AB3 H211 C21 . .
AB3 C19 C14 H191 .
AB3 H193 C19 . .
AB3 H192 C19 . .
AB3 H191 C19 . .
AB3 C20 C14 H201 .
AB3 H203 C20 . .
AB3 H202 C20 . .
AB3 H201 C20 . END
AB3 N11 N15 . ADD
AB3 C7 N3 . ADD
AB3 C18 C28 . 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
AB3 C20 C14 single 1.524 0.020
AB3 H201 C20 single 1.059 0.020
AB3 H202 C20 single 1.059 0.020
AB3 H203 C20 single 1.059 0.020
AB3 C19 C14 single 1.524 0.020
AB3 C21 C14 single 1.524 0.020
AB3 C14 N11 single 1.485 0.020
AB3 H191 C19 single 1.059 0.020
AB3 H192 C19 single 1.059 0.020
AB3 H193 C19 single 1.059 0.020
AB3 H211 C21 single 1.059 0.020
AB3 H212 C21 single 1.059 0.020
AB3 H213 C21 single 1.059 0.020
AB3 N11 N15 single 1.402 0.020
AB3 N11 C7 single 1.337 0.020
AB3 N15 C13 double 1.350 0.020
AB3 C7 N3 double 1.355 0.020
AB3 C7 C4 single 1.490 0.020
AB3 N3 C6 single 1.337 0.020
AB3 C6 N5 double 1.337 0.020
AB3 H6 C6 single 1.083 0.020
AB3 N5 C2 single 1.350 0.020
AB3 N1 C2 single 1.355 0.020
AB3 C2 C4 double 1.490 0.020
AB3 HN11 N1 single 1.010 0.020
AB3 HN12 N1 single 1.010 0.020
AB3 C4 C13 single 1.490 0.020
AB3 C13 C18 single 1.490 0.020
AB3 C18 C28 single 1.390 0.020
AB3 C18 C27 double 1.390 0.020
AB3 C28 C29 double 1.390 0.020
AB3 H28 C28 single 1.083 0.020
AB3 C27 C30 single 1.390 0.020
AB3 H27 C27 single 1.083 0.020
AB3 C30 C26 double 1.390 0.020
AB3 H30 C30 single 1.083 0.020
AB3 C26 C29 single 1.390 0.020
AB3 H26 C26 single 1.083 0.020
AB3 C29 O33 single 1.362 0.020
AB3 H33 O33 single 0.967 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
AB3 H33 O33 C29 109.470 3.000
AB3 O33 C29 C28 120.000 3.000
AB3 O33 C29 C26 120.000 3.000
AB3 C28 C29 C26 120.000 3.000
AB3 C29 C28 H28 120.000 3.000
AB3 C29 C28 C18 120.000 3.000
AB3 H28 C28 C18 120.000 3.000
AB3 C29 C26 H26 120.000 3.000
AB3 C29 C26 C30 120.000 3.000
AB3 H26 C26 C30 120.000 3.000
AB3 C26 C30 H30 120.000 3.000
AB3 C26 C30 C27 120.000 3.000
AB3 H30 C30 C27 120.000 3.000
AB3 C30 C27 H27 120.000 3.000
AB3 C30 C27 C18 120.000 3.000
AB3 H27 C27 C18 120.000 3.000
AB3 C27 C18 C13 120.000 3.000
AB3 C27 C18 C28 120.000 3.000
AB3 C13 C18 C28 120.000 3.000
AB3 C18 C13 N15 126.000 3.000
AB3 C18 C13 C4 126.000 3.000
AB3 N15 C13 C4 108.000 3.000
AB3 C13 N15 N11 108.000 3.000
AB3 C13 C4 C2 132.000 3.000
AB3 C13 C4 C7 108.000 3.000
AB3 C2 C4 C7 120.000 3.000
AB3 C4 C2 N1 120.000 3.000
AB3 C4 C2 N5 120.000 3.000
AB3 N1 C2 N5 120.000 3.000
AB3 C2 N1 HN12 120.000 3.000
AB3 C2 N1 HN11 120.000 3.000
AB3 HN12 N1 HN11 120.000 3.000
AB3 C2 N5 C6 120.000 3.000
AB3 N5 C6 H6 120.000 3.000
AB3 N5 C6 N3 120.000 3.000
AB3 H6 C6 N3 120.000 3.000
AB3 C6 N3 C7 120.000 3.000
AB3 C4 C7 N11 108.000 3.000
AB3 C4 C7 N3 120.000 3.000
AB3 N11 C7 N3 132.000 3.000
AB3 C7 N11 C14 108.000 3.000
AB3 C7 N11 N15 108.000 3.000
AB3 C14 N11 N15 108.000 3.000
AB3 N11 C14 C21 109.500 3.000
AB3 N11 C14 C19 109.500 3.000
AB3 N11 C14 C20 109.500 3.000
AB3 C21 C14 C19 111.000 3.000
AB3 C21 C14 C20 111.000 3.000
AB3 C19 C14 C20 111.000 3.000
AB3 C14 C21 H213 109.470 3.000
AB3 C14 C21 H212 109.470 3.000
AB3 C14 C21 H211 109.470 3.000
AB3 H213 C21 H212 109.470 3.000
AB3 H213 C21 H211 109.470 3.000
AB3 H212 C21 H211 109.470 3.000
AB3 C14 C19 H193 109.470 3.000
AB3 C14 C19 H192 109.470 3.000
AB3 C14 C19 H191 109.470 3.000
AB3 H193 C19 H192 109.470 3.000
AB3 H193 C19 H191 109.470 3.000
AB3 H192 C19 H191 109.470 3.000
AB3 C14 C20 H203 109.470 3.000
AB3 C14 C20 H202 109.470 3.000
AB3 C14 C20 H201 109.470 3.000
AB3 H203 C20 H202 109.470 3.000
AB3 H203 C20 H201 109.470 3.000
AB3 H202 C20 H201 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
AB3 var_1 H33 O33 C29 C26 89.974 20.000 1
AB3 CONST_1 O33 C29 C28 C18 180.000 0.000 0
AB3 CONST_2 O33 C29 C26 C30 180.000 0.000 0
AB3 CONST_3 C29 C26 C30 C27 0.000 0.000 0
AB3 CONST_4 C26 C30 C27 C18 0.000 0.000 0
AB3 CONST_5 C30 C27 C18 C13 180.000 0.000 0
AB3 CONST_6 C27 C18 C28 C29 0.000 0.000 0
AB3 var_2 C27 C18 C13 C4 44.777 20.000 1
AB3 CONST_7 C18 C13 N15 N11 180.000 0.000 0
AB3 CONST_8 C18 C13 C4 C7 180.000 0.000 0
AB3 CONST_9 C13 C4 C2 N5 180.000 0.000 0
AB3 CONST_10 C4 C2 N1 HN11 16.190 0.000 0
AB3 CONST_11 C4 C2 N5 C6 0.000 0.000 0
AB3 CONST_12 C2 N5 C6 N3 0.000 0.000 0
AB3 CONST_13 N5 C6 N3 C7 0.000 0.000 0
AB3 CONST_14 C13 C4 C7 N11 0.000 0.000 0
AB3 CONST_15 C4 C7 N3 C6 0.000 0.000 0
AB3 CONST_16 C4 C7 N11 C14 180.000 0.000 0
AB3 CONST_17 C7 N11 N15 C13 0.000 0.000 0
AB3 var_3 C7 N11 C14 C20 179.714 20.000 1
AB3 var_4 N11 C14 C21 H211 -60.022 20.000 1
AB3 var_5 N11 C14 C19 H191 179.986 20.000 1
AB3 var_6 N11 C14 C20 H201 -59.963 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
AB3 chir_01 C14 C20 C19 C21 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
AB3 plan-1 N11 0.020
AB3 plan-1 C14 0.020
AB3 plan-1 N15 0.020
AB3 plan-1 C7 0.020
AB3 plan-1 C13 0.020
AB3 plan-1 N3 0.020
AB3 plan-1 C4 0.020
AB3 plan-1 C6 0.020
AB3 plan-1 N5 0.020
AB3 plan-1 C2 0.020
AB3 plan-1 H6 0.020
AB3 plan-1 N1 0.020
AB3 plan-1 C18 0.020
AB3 plan-1 HN12 0.020
AB3 plan-1 HN11 0.020
AB3 plan-2 N1 0.020
AB3 plan-2 C2 0.020
AB3 plan-2 HN11 0.020
AB3 plan-2 HN12 0.020
AB3 plan-3 C18 0.020
AB3 plan-3 C13 0.020
AB3 plan-3 C28 0.020
AB3 plan-3 C27 0.020
AB3 plan-3 C30 0.020
AB3 plan-3 C26 0.020
AB3 plan-3 C29 0.020
AB3 plan-3 H28 0.020
AB3 plan-3 H27 0.020
AB3 plan-3 H30 0.020
AB3 plan-3 H26 0.020
AB3 plan-3 O33 0.020
# ------------------------------------------------------
|
