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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
PB3 PB3 'N,N'-BIS(3-METHYLBENZYL)PYRIMIDINE-4' non-polymer 50 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PB3
#
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
PB3 O42 O O 0.000 0.000 0.000 0.000
PB3 C9 C C 0.000 -0.640 0.028 -1.032
PB3 N10 N NH1 0.000 -0.003 0.062 -2.219
PB3 H10 H H 0.000 -0.535 0.086 -3.077
PB3 C11 C CH2 0.000 1.462 0.065 -2.264
PB3 H111 H H 0.000 1.842 -0.840 -1.785
PB3 H112 H H 0.000 1.840 0.942 -1.735
PB3 C12 C CR6 0.000 1.920 0.106 -3.700
PB3 C34 C CR16 0.000 2.128 -1.072 -4.392
PB3 H34 H H 0.000 1.958 -2.024 -3.905
PB3 C6 C CR6 0.000 2.553 -1.035 -5.706
PB3 C32 C CR16 0.000 2.761 0.180 -6.332
PB3 H32 H H 0.000 3.090 0.209 -7.364
PB3 C31 C CR16 0.000 2.550 1.358 -5.640
PB3 H31 H H 0.000 2.714 2.310 -6.129
PB3 C30 C CR16 0.000 2.128 1.320 -4.324
PB3 H30 H H 0.000 1.962 2.243 -3.782
PB3 C7 C CH3 0.000 2.784 -2.319 -6.461
PB3 H73 H H 0.000 2.136 -3.069 -6.088
PB3 H72 H H 0.000 2.590 -2.163 -7.490
PB3 H71 H H 0.000 3.790 -2.626 -6.334
PB3 C3 C CR6 0.000 -2.123 0.027 -0.985
PB3 C2 C CR16 0.000 -2.795 -0.007 0.238
PB3 H2 H H 0.000 -2.248 -0.033 1.173
PB3 N4 N NRD6 0.000 -2.834 0.063 -2.108
PB3 C5 C CR16 0.000 -4.150 0.057 -2.077
PB3 H5 H H 0.000 -4.697 0.079 -3.011
PB3 N6 N NRD6 0.000 -4.822 0.025 -0.946
PB3 C1 C CR6 0.000 -4.191 -0.007 0.223
PB3 C15 C C 0.000 -4.959 -0.044 1.493
PB3 O41 O O 0.000 -4.372 -0.074 2.557
PB3 N16 N NH1 0.000 -6.306 -0.044 1.467
PB3 H16 H H 0.000 -6.794 -0.019 0.583
PB3 C17 C CH2 0.000 -7.063 -0.080 2.721
PB3 H171 H H 0.000 -6.810 0.794 3.324
PB3 H172 H H 0.000 -6.809 -0.987 3.273
PB3 C18 C CR6 0.000 -8.539 -0.072 2.416
PB3 C25 C CR16 0.000 -9.215 -1.264 2.243
PB3 H25 H H 0.000 -8.684 -2.205 2.327
PB3 C24 C CR16 0.000 -10.569 -1.257 1.964
PB3 H24 H H 0.000 -11.098 -2.192 1.827
PB3 C23 C CR16 0.000 -11.247 -0.057 1.859
PB3 H23 H H 0.000 -12.308 -0.051 1.640
PB3 C4 C CR6 0.000 -10.570 1.135 2.034
PB3 C21 C CR16 0.000 -9.217 1.127 2.317
PB3 H21 H H 0.000 -8.688 2.061 2.462
PB3 C8 C CH3 0.000 -11.309 2.444 1.919
PB3 H83 H H 0.000 -10.648 3.193 1.568
PB3 H82 H H 0.000 -12.114 2.336 1.239
PB3 H81 H H 0.000 -11.685 2.722 2.869
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
PB3 O42 n/a C9 START
PB3 C9 O42 C3 .
PB3 N10 C9 C11 .
PB3 H10 N10 . .
PB3 C11 N10 C12 .
PB3 H111 C11 . .
PB3 H112 C11 . .
PB3 C12 C11 C34 .
PB3 C34 C12 C6 .
PB3 H34 C34 . .
PB3 C6 C34 C7 .
PB3 C32 C6 C31 .
PB3 H32 C32 . .
PB3 C31 C32 C30 .
PB3 H31 C31 . .
PB3 C30 C31 H30 .
PB3 H30 C30 . .
PB3 C7 C6 H71 .
PB3 H73 C7 . .
PB3 H72 C7 . .
PB3 H71 C7 . .
PB3 C3 C9 N4 .
PB3 C2 C3 H2 .
PB3 H2 C2 . .
PB3 N4 C3 C5 .
PB3 C5 N4 N6 .
PB3 H5 C5 . .
PB3 N6 C5 C1 .
PB3 C1 N6 C15 .
PB3 C15 C1 N16 .
PB3 O41 C15 . .
PB3 N16 C15 C17 .
PB3 H16 N16 . .
PB3 C17 N16 C18 .
PB3 H171 C17 . .
PB3 H172 C17 . .
PB3 C18 C17 C25 .
PB3 C25 C18 C24 .
PB3 H25 C25 . .
PB3 C24 C25 C23 .
PB3 H24 C24 . .
PB3 C23 C24 C4 .
PB3 H23 C23 . .
PB3 C4 C23 C8 .
PB3 C21 C4 H21 .
PB3 H21 C21 . .
PB3 C8 C4 H81 .
PB3 H83 C8 . .
PB3 H82 C8 . .
PB3 H81 C8 . END
PB3 C1 C2 . ADD
PB3 C12 C30 . ADD
PB3 C21 C18 . 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
PB3 C1 C2 single 1.390 0.020
PB3 C1 N6 double 1.350 0.020
PB3 C15 C1 single 1.500 0.020
PB3 C2 C3 double 1.390 0.020
PB3 H2 C2 single 1.083 0.020
PB3 C3 C9 single 1.500 0.020
PB3 N4 C3 single 1.350 0.020
PB3 N6 C5 single 1.337 0.020
PB3 C7 C6 single 1.506 0.020
PB3 H71 C7 single 1.059 0.020
PB3 H72 C7 single 1.059 0.020
PB3 H73 C7 single 1.059 0.020
PB3 C8 C4 single 1.506 0.020
PB3 H81 C8 single 1.059 0.020
PB3 H82 C8 single 1.059 0.020
PB3 H83 C8 single 1.059 0.020
PB3 N10 C9 single 1.330 0.020
PB3 C9 O42 double 1.220 0.020
PB3 C12 C11 single 1.511 0.020
PB3 C11 N10 single 1.450 0.020
PB3 H111 C11 single 1.092 0.020
PB3 H112 C11 single 1.092 0.020
PB3 C12 C30 double 1.390 0.020
PB3 C34 C12 single 1.390 0.020
PB3 N16 C15 single 1.330 0.020
PB3 O41 C15 double 1.220 0.020
PB3 C21 C18 single 1.390 0.020
PB3 C21 C4 double 1.390 0.020
PB3 H21 C21 single 1.083 0.020
PB3 C23 C24 double 1.390 0.020
PB3 C24 C25 single 1.390 0.020
PB3 H24 C24 single 1.083 0.020
PB3 C30 C31 single 1.390 0.020
PB3 H30 C30 single 1.083 0.020
PB3 C31 C32 double 1.390 0.020
PB3 H31 C31 single 1.083 0.020
PB3 C32 C6 single 1.390 0.020
PB3 H32 C32 single 1.083 0.020
PB3 C6 C34 double 1.390 0.020
PB3 H34 C34 single 1.083 0.020
PB3 C5 N4 double 1.337 0.020
PB3 H5 C5 single 1.083 0.020
PB3 H10 N10 single 1.010 0.020
PB3 C17 N16 single 1.450 0.020
PB3 H16 N16 single 1.010 0.020
PB3 C18 C17 single 1.511 0.020
PB3 H171 C17 single 1.092 0.020
PB3 H172 C17 single 1.092 0.020
PB3 C25 C18 double 1.390 0.020
PB3 C4 C23 single 1.390 0.020
PB3 H23 C23 single 1.083 0.020
PB3 H25 C25 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
PB3 O42 C9 N10 123.000 3.000
PB3 O42 C9 C3 120.500 3.000
PB3 N10 C9 C3 120.000 3.000
PB3 C9 N10 H10 120.000 3.000
PB3 C9 N10 C11 121.500 3.000
PB3 H10 N10 C11 118.500 3.000
PB3 N10 C11 H111 109.470 3.000
PB3 N10 C11 H112 109.470 3.000
PB3 N10 C11 C12 109.500 3.000
PB3 H111 C11 H112 107.900 3.000
PB3 H111 C11 C12 109.470 3.000
PB3 H112 C11 C12 109.470 3.000
PB3 C11 C12 C34 120.000 3.000
PB3 C11 C12 C30 120.000 3.000
PB3 C34 C12 C30 120.000 3.000
PB3 C12 C34 H34 120.000 3.000
PB3 C12 C34 C6 120.000 3.000
PB3 H34 C34 C6 120.000 3.000
PB3 C34 C6 C32 120.000 3.000
PB3 C34 C6 C7 120.000 3.000
PB3 C32 C6 C7 120.000 3.000
PB3 C6 C32 H32 120.000 3.000
PB3 C6 C32 C31 120.000 3.000
PB3 H32 C32 C31 120.000 3.000
PB3 C32 C31 H31 120.000 3.000
PB3 C32 C31 C30 120.000 3.000
PB3 H31 C31 C30 120.000 3.000
PB3 C31 C30 H30 120.000 3.000
PB3 C31 C30 C12 120.000 3.000
PB3 H30 C30 C12 120.000 3.000
PB3 C6 C7 H73 109.470 3.000
PB3 C6 C7 H72 109.470 3.000
PB3 C6 C7 H71 109.470 3.000
PB3 H73 C7 H72 109.470 3.000
PB3 H73 C7 H71 109.470 3.000
PB3 H72 C7 H71 109.470 3.000
PB3 C9 C3 C2 120.000 3.000
PB3 C9 C3 N4 120.000 3.000
PB3 C2 C3 N4 120.000 3.000
PB3 C3 C2 H2 120.000 3.000
PB3 C3 C2 C1 120.000 3.000
PB3 H2 C2 C1 120.000 3.000
PB3 C3 N4 C5 120.000 3.000
PB3 N4 C5 H5 120.000 3.000
PB3 N4 C5 N6 120.000 3.000
PB3 H5 C5 N6 120.000 3.000
PB3 C5 N6 C1 120.000 3.000
PB3 N6 C1 C15 120.000 3.000
PB3 N6 C1 C2 120.000 3.000
PB3 C15 C1 C2 120.000 3.000
PB3 C1 C15 O41 120.500 3.000
PB3 C1 C15 N16 120.000 3.000
PB3 O41 C15 N16 123.000 3.000
PB3 C15 N16 H16 120.000 3.000
PB3 C15 N16 C17 121.500 3.000
PB3 H16 N16 C17 118.500 3.000
PB3 N16 C17 H171 109.470 3.000
PB3 N16 C17 H172 109.470 3.000
PB3 N16 C17 C18 109.500 3.000
PB3 H171 C17 H172 107.900 3.000
PB3 H171 C17 C18 109.470 3.000
PB3 H172 C17 C18 109.470 3.000
PB3 C17 C18 C25 120.000 3.000
PB3 C17 C18 C21 120.000 3.000
PB3 C25 C18 C21 120.000 3.000
PB3 C18 C25 H25 120.000 3.000
PB3 C18 C25 C24 120.000 3.000
PB3 H25 C25 C24 120.000 3.000
PB3 C25 C24 H24 120.000 3.000
PB3 C25 C24 C23 120.000 3.000
PB3 H24 C24 C23 120.000 3.000
PB3 C24 C23 H23 120.000 3.000
PB3 C24 C23 C4 120.000 3.000
PB3 H23 C23 C4 120.000 3.000
PB3 C23 C4 C21 120.000 3.000
PB3 C23 C4 C8 120.000 3.000
PB3 C21 C4 C8 120.000 3.000
PB3 C4 C21 H21 120.000 3.000
PB3 C4 C21 C18 120.000 3.000
PB3 H21 C21 C18 120.000 3.000
PB3 C4 C8 H83 109.470 3.000
PB3 C4 C8 H82 109.470 3.000
PB3 C4 C8 H81 109.470 3.000
PB3 H83 C8 H82 109.470 3.000
PB3 H83 C8 H81 109.470 3.000
PB3 H82 C8 H81 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
PB3 CONST_1 O42 C9 N10 C11 0.000 0.000 0
PB3 var_1 C9 N10 C11 C12 -179.981 20.000 3
PB3 var_2 N10 C11 C12 C34 -89.843 20.000 2
PB3 CONST_2 C11 C12 C30 C31 180.000 0.000 0
PB3 CONST_3 C11 C12 C34 C6 180.000 0.000 0
PB3 CONST_4 C12 C34 C6 C7 180.000 0.000 0
PB3 CONST_5 C34 C6 C32 C31 0.000 0.000 0
PB3 CONST_6 C6 C32 C31 C30 0.000 0.000 0
PB3 CONST_7 C32 C31 C30 C12 0.000 0.000 0
PB3 var_3 C34 C6 C7 H71 -90.231 20.000 1
PB3 var_4 O42 C9 C3 N4 179.713 20.000 1
PB3 CONST_8 C9 C3 C2 C1 180.000 0.000 0
PB3 CONST_9 C9 C3 N4 C5 180.000 0.000 0
PB3 CONST_10 C3 N4 C5 N6 0.000 0.000 0
PB3 CONST_11 N4 C5 N6 C1 0.000 0.000 0
PB3 CONST_12 C5 N6 C1 C15 180.000 0.000 0
PB3 CONST_13 N6 C1 C2 C3 0.000 0.000 0
PB3 var_5 N6 C1 C15 N16 -0.050 20.000 1
PB3 CONST_14 C1 C15 N16 C17 180.000 0.000 0
PB3 var_6 C15 N16 C17 C18 179.999 20.000 3
PB3 var_7 N16 C17 C18 C25 90.039 20.000 2
PB3 CONST_15 C17 C18 C25 C24 180.000 0.000 0
PB3 CONST_16 C18 C25 C24 C23 0.000 0.000 0
PB3 CONST_17 C25 C24 C23 C4 0.000 0.000 0
PB3 CONST_18 C24 C23 C4 C8 180.000 0.000 0
PB3 CONST_19 C23 C4 C21 C18 0.000 0.000 0
PB3 CONST_20 C4 C21 C18 C17 180.000 0.000 0
PB3 var_8 C23 C4 C8 H81 89.985 20.000 1
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
PB3 plan-1 C1 0.020
PB3 plan-1 C2 0.020
PB3 plan-1 N6 0.020
PB3 plan-1 C15 0.020
PB3 plan-1 C3 0.020
PB3 plan-1 N4 0.020
PB3 plan-1 C5 0.020
PB3 plan-1 H2 0.020
PB3 plan-1 C9 0.020
PB3 plan-1 H5 0.020
PB3 plan-2 C9 0.020
PB3 plan-2 C3 0.020
PB3 plan-2 N10 0.020
PB3 plan-2 O42 0.020
PB3 plan-2 H10 0.020
PB3 plan-3 C12 0.020
PB3 plan-3 C11 0.020
PB3 plan-3 C30 0.020
PB3 plan-3 C34 0.020
PB3 plan-3 C31 0.020
PB3 plan-3 C32 0.020
PB3 plan-3 C6 0.020
PB3 plan-3 H30 0.020
PB3 plan-3 H31 0.020
PB3 plan-3 H32 0.020
PB3 plan-3 H34 0.020
PB3 plan-3 C7 0.020
PB3 plan-4 C15 0.020
PB3 plan-4 C1 0.020
PB3 plan-4 N16 0.020
PB3 plan-4 O41 0.020
PB3 plan-4 H16 0.020
PB3 plan-5 C21 0.020
PB3 plan-5 C18 0.020
PB3 plan-5 C4 0.020
PB3 plan-5 H21 0.020
PB3 plan-5 C24 0.020
PB3 plan-5 C23 0.020
PB3 plan-5 C25 0.020
PB3 plan-5 H24 0.020
PB3 plan-5 C17 0.020
PB3 plan-5 C8 0.020
PB3 plan-5 H23 0.020
PB3 plan-5 H25 0.020
PB3 plan-6 N10 0.020
PB3 plan-6 C9 0.020
PB3 plan-6 C11 0.020
PB3 plan-6 H10 0.020
PB3 plan-7 N16 0.020
PB3 plan-7 C15 0.020
PB3 plan-7 C17 0.020
PB3 plan-7 H16 0.020
# ------------------------------------------------------
|
