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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
3BA 3BA '7-amino-2-tert-butyl-4-{[2-(1H-imida' non-polymer 48 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3BA
#
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
3BA O1 O O 0.000 0.000 0.000 0.000
3BA C12 C C 0.000 -1.136 0.424 -0.092
3BA N5 N NH2 0.000 -1.353 1.749 -0.214
3BA HN5A H H 0.000 -0.574 2.396 -0.229
3BA HN5 H H 0.000 -2.298 2.107 -0.291
3BA C2 C CR6 0.000 -2.276 -0.510 -0.071
3BA C1 C CR6 0.000 -2.054 -1.906 -0.069
3BA N4 N NH2 0.000 -0.760 -2.385 -0.088
3BA HN4A H H 0.000 0.025 -1.747 -0.019
3BA HN4 H H 0.000 -0.582 -3.381 -0.171
3BA N1 N NRD6 0.000 -3.059 -2.760 -0.049
3BA C3 C CR16 0.000 -3.581 -0.028 -0.051
3BA H3 H H 0.000 -3.783 1.036 -0.051
3BA C5 C CR66 0.000 -4.625 -0.960 -0.031
3BA C4 C CR66 0.000 -4.326 -2.346 -0.030
3BA N3 N NRD6 0.000 -5.346 -3.217 -0.011
3BA C7 C CR6 0.000 -6.588 -2.792 0.007
3BA C8 C CT 0.000 -7.696 -3.813 0.029
3BA C11 C CH3 0.000 -7.093 -5.220 0.025
3BA H11B H H 0.000 -6.481 -5.345 0.880
3BA H11A H H 0.000 -7.871 -5.938 0.041
3BA H11 H H 0.000 -6.509 -5.352 -0.849
3BA C10 C CH3 0.000 -8.539 -3.623 1.293
3BA H10B H H 0.000 -7.927 -3.747 2.149
3BA H10A H H 0.000 -8.957 -2.650 1.297
3BA H10 H H 0.000 -9.318 -4.341 1.310
3BA C9 C CH3 0.000 -8.581 -3.634 -1.205
3BA H9B H H 0.000 -9.359 -4.352 -1.190
3BA H9A H H 0.000 -8.999 -2.661 -1.203
3BA H9 H H 0.000 -7.998 -3.765 -2.080
3BA C6 C CR6 0.000 -5.983 -0.563 -0.011
3BA N2 N NRD6 0.000 -6.912 -1.511 0.008
3BA N6 N NH1 0.000 -6.330 0.770 -0.011
3BA HN6 H H 0.000 -5.612 1.479 -0.025
3BA C13 C CH2 0.000 -7.743 1.158 0.010
3BA H13 H H 0.000 -8.216 0.760 0.911
3BA H13A H H 0.000 -8.244 0.753 -0.872
3BA C14 C CH2 0.000 -7.852 2.684 0.005
3BA H14 H H 0.000 -7.379 3.079 -0.896
3BA H14A H H 0.000 -7.349 3.087 0.886
3BA C15 C CR5 0.000 -9.306 3.083 0.028
3BA N7 N NRD5 0.000 -10.244 2.693 -0.848
3BA C16 C CR15 0.000 -11.387 3.232 -0.523
3BA H16 H H 0.000 -12.323 3.093 -1.049
3BA N8 N NR15 0.000 -11.209 3.993 0.578
3BA HN8 H H 0.000 -11.938 4.547 1.070
3BA C17 C CR15 0.000 -9.888 3.899 0.926
3BA H17 H H 0.000 -9.405 4.388 1.763
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
3BA O1 n/a C12 START
3BA C12 O1 C2 .
3BA N5 C12 HN5 .
3BA HN5A N5 . .
3BA HN5 N5 . .
3BA C2 C12 C3 .
3BA C1 C2 N1 .
3BA N4 C1 HN4 .
3BA HN4A N4 . .
3BA HN4 N4 . .
3BA N1 C1 . .
3BA C3 C2 C5 .
3BA H3 C3 . .
3BA C5 C3 C6 .
3BA C4 C5 N3 .
3BA N3 C4 C7 .
3BA C7 N3 C8 .
3BA C8 C7 C9 .
3BA C11 C8 H11 .
3BA H11B C11 . .
3BA H11A C11 . .
3BA H11 C11 . .
3BA C10 C8 H10 .
3BA H10B C10 . .
3BA H10A C10 . .
3BA H10 C10 . .
3BA C9 C8 H9 .
3BA H9B C9 . .
3BA H9A C9 . .
3BA H9 C9 . .
3BA C6 C5 N6 .
3BA N2 C6 . .
3BA N6 C6 C13 .
3BA HN6 N6 . .
3BA C13 N6 C14 .
3BA H13 C13 . .
3BA H13A C13 . .
3BA C14 C13 C15 .
3BA H14 C14 . .
3BA H14A C14 . .
3BA C15 C14 N7 .
3BA N7 C15 C16 .
3BA C16 N7 N8 .
3BA H16 C16 . .
3BA N8 C16 C17 .
3BA HN8 N8 . .
3BA C17 N8 H17 .
3BA H17 C17 . END
3BA N1 C4 . ADD
3BA N2 C7 . ADD
3BA C15 C17 . 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
3BA N1 C4 double 1.350 0.020
3BA N1 C1 single 1.350 0.020
3BA C5 C3 double 1.390 0.020
3BA C3 C2 single 1.390 0.020
3BA N2 C7 single 1.350 0.020
3BA N2 C6 double 1.350 0.020
3BA C4 C5 single 1.490 0.020
3BA N3 C4 single 1.350 0.020
3BA C9 C8 single 1.524 0.020
3BA C8 C7 single 1.500 0.020
3BA C10 C8 single 1.524 0.020
3BA C11 C8 single 1.524 0.020
3BA C7 N3 double 1.350 0.020
3BA C6 C5 single 1.490 0.020
3BA N6 C6 single 1.350 0.020
3BA C2 C12 single 1.500 0.020
3BA C12 O1 double 1.220 0.020
3BA N5 C12 single 1.332 0.020
3BA C14 C13 single 1.524 0.020
3BA C13 N6 single 1.450 0.020
3BA C15 C14 single 1.510 0.020
3BA C15 C17 double 1.387 0.020
3BA N7 C15 single 1.350 0.020
3BA C16 N7 double 1.350 0.020
3BA N8 C16 single 1.350 0.020
3BA C17 N8 single 1.350 0.020
3BA C1 C2 double 1.487 0.020
3BA N4 C1 single 1.355 0.020
3BA H3 C3 single 1.083 0.020
3BA H9 C9 single 1.059 0.020
3BA H9A C9 single 1.059 0.020
3BA H9B C9 single 1.059 0.020
3BA H10 C10 single 1.059 0.020
3BA H10A C10 single 1.059 0.020
3BA H10B C10 single 1.059 0.020
3BA H13 C13 single 1.092 0.020
3BA H13A C13 single 1.092 0.020
3BA H14 C14 single 1.092 0.020
3BA H14A C14 single 1.092 0.020
3BA H16 C16 single 1.083 0.020
3BA H17 C17 single 1.083 0.020
3BA HN4 N4 single 1.010 0.020
3BA HN4A N4 single 1.010 0.020
3BA H11 C11 single 1.059 0.020
3BA H11A C11 single 1.059 0.020
3BA H11B C11 single 1.059 0.020
3BA HN5 N5 single 1.010 0.020
3BA HN5A N5 single 1.010 0.020
3BA HN6 N6 single 1.010 0.020
3BA HN8 N8 single 1.040 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
3BA O1 C12 N5 123.000 3.000
3BA O1 C12 C2 120.500 3.000
3BA N5 C12 C2 120.000 3.000
3BA C12 N5 HN5A 120.000 3.000
3BA C12 N5 HN5 120.000 3.000
3BA HN5A N5 HN5 120.000 3.000
3BA C12 C2 C1 120.000 3.000
3BA C12 C2 C3 120.000 3.000
3BA C1 C2 C3 120.000 3.000
3BA C2 C1 N4 120.000 3.000
3BA C2 C1 N1 120.000 3.000
3BA N4 C1 N1 120.000 3.000
3BA C1 N4 HN4A 120.000 3.000
3BA C1 N4 HN4 120.000 3.000
3BA HN4A N4 HN4 120.000 3.000
3BA C1 N1 C4 120.000 3.000
3BA C2 C3 H3 120.000 3.000
3BA C2 C3 C5 120.000 3.000
3BA H3 C3 C5 120.000 3.000
3BA C3 C5 C4 120.000 3.000
3BA C3 C5 C6 120.000 3.000
3BA C4 C5 C6 120.000 3.000
3BA C5 C4 N3 120.000 3.000
3BA C5 C4 N1 120.000 3.000
3BA N3 C4 N1 120.000 3.000
3BA C4 N3 C7 120.000 3.000
3BA N3 C7 C8 120.000 3.000
3BA N3 C7 N2 120.000 3.000
3BA C8 C7 N2 120.000 3.000
3BA C7 C8 C11 109.500 3.000
3BA C7 C8 C10 109.500 3.000
3BA C7 C8 C9 109.500 3.000
3BA C11 C8 C10 111.000 3.000
3BA C11 C8 C9 111.000 3.000
3BA C10 C8 C9 111.000 3.000
3BA C8 C11 H11B 109.470 3.000
3BA C8 C11 H11A 109.470 3.000
3BA C8 C11 H11 109.470 3.000
3BA H11B C11 H11A 109.470 3.000
3BA H11B C11 H11 109.470 3.000
3BA H11A C11 H11 109.470 3.000
3BA C8 C10 H10B 109.470 3.000
3BA C8 C10 H10A 109.470 3.000
3BA C8 C10 H10 109.470 3.000
3BA H10B C10 H10A 109.470 3.000
3BA H10B C10 H10 109.470 3.000
3BA H10A C10 H10 109.470 3.000
3BA C8 C9 H9B 109.470 3.000
3BA C8 C9 H9A 109.470 3.000
3BA C8 C9 H9 109.470 3.000
3BA H9B C9 H9A 109.470 3.000
3BA H9B C9 H9 109.470 3.000
3BA H9A C9 H9 109.470 3.000
3BA C5 C6 N2 120.000 3.000
3BA C5 C6 N6 120.000 3.000
3BA N2 C6 N6 120.000 3.000
3BA C6 N2 C7 120.000 3.000
3BA C6 N6 HN6 120.000 3.000
3BA C6 N6 C13 120.000 3.000
3BA HN6 N6 C13 118.500 3.000
3BA N6 C13 H13 109.470 3.000
3BA N6 C13 H13A 109.470 3.000
3BA N6 C13 C14 112.000 3.000
3BA H13 C13 H13A 107.900 3.000
3BA H13 C13 C14 109.470 3.000
3BA H13A C13 C14 109.470 3.000
3BA C13 C14 H14 109.470 3.000
3BA C13 C14 H14A 109.470 3.000
3BA C13 C14 C15 109.470 3.000
3BA H14 C14 H14A 107.900 3.000
3BA H14 C14 C15 109.470 3.000
3BA H14A C14 C15 109.470 3.000
3BA C14 C15 N7 126.000 3.000
3BA C14 C15 C17 126.000 3.000
3BA N7 C15 C17 108.000 3.000
3BA C15 N7 C16 108.000 3.000
3BA N7 C16 H16 126.000 3.000
3BA N7 C16 N8 108.000 3.000
3BA H16 C16 N8 126.000 3.000
3BA C16 N8 HN8 126.000 3.000
3BA C16 N8 C17 108.000 3.000
3BA HN8 N8 C17 126.000 3.000
3BA N8 C17 H17 126.000 3.000
3BA N8 C17 C15 108.000 3.000
3BA H17 C17 C15 126.000 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
3BA CONST_1 O1 C12 N5 HN5 180.000 0.000 0
3BA var_1 O1 C12 C2 C3 174.021 20.000 1
3BA CONST_2 C12 C2 C1 N1 180.000 0.000 0
3BA CONST_3 C2 C1 N4 HN4 -174.483 0.000 0
3BA CONST_4 C2 C1 N1 C4 0.000 0.000 0
3BA CONST_5 C1 N1 C4 C5 0.000 0.000 0
3BA CONST_6 C12 C2 C3 C5 180.000 0.000 0
3BA CONST_7 C2 C3 C5 C6 180.000 0.000 0
3BA CONST_8 C3 C5 C4 N3 180.000 0.000 0
3BA CONST_9 C5 C4 N3 C7 0.000 0.000 0
3BA CONST_10 C4 N3 C7 C8 180.000 0.000 0
3BA var_2 N3 C7 C8 C9 -120.042 20.000 1
3BA var_3 C7 C8 C11 H11 -60.011 20.000 1
3BA var_4 C7 C8 C10 H10 -179.964 20.000 1
3BA var_5 C7 C8 C9 H9 59.968 20.000 1
3BA CONST_11 C3 C5 C6 N6 0.000 0.000 0
3BA CONST_12 C5 C6 N2 C7 0.000 0.000 0
3BA CONST_13 C6 N2 C7 N3 0.000 0.000 0
3BA var_6 C5 C6 N6 C13 179.985 20.000 1
3BA var_7 C6 N6 C13 C14 -179.998 20.000 3
3BA var_8 N6 C13 C14 C15 -179.962 20.000 3
3BA var_9 C13 C14 C15 N7 -55.332 20.000 2
3BA CONST_14 C14 C15 C17 N8 180.000 0.000 0
3BA CONST_15 C14 C15 N7 C16 180.000 0.000 0
3BA CONST_16 C15 N7 C16 N8 0.000 0.000 0
3BA CONST_17 N7 C16 N8 C17 0.000 0.000 0
3BA CONST_18 C16 N8 C17 C15 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
3BA chir_01 C8 C9 C7 C10 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
3BA plan-1 N1 0.020
3BA plan-1 C4 0.020
3BA plan-1 C1 0.020
3BA plan-1 C3 0.020
3BA plan-1 C2 0.020
3BA plan-1 C5 0.020
3BA plan-1 H3 0.020
3BA plan-1 N2 0.020
3BA plan-1 C7 0.020
3BA plan-1 C6 0.020
3BA plan-1 N3 0.020
3BA plan-1 C8 0.020
3BA plan-1 N6 0.020
3BA plan-1 N4 0.020
3BA plan-1 C12 0.020
3BA plan-1 HN6 0.020
3BA plan-1 HN4A 0.020
3BA plan-1 HN4 0.020
3BA plan-2 C12 0.020
3BA plan-2 C2 0.020
3BA plan-2 O1 0.020
3BA plan-2 N5 0.020
3BA plan-2 HN5A 0.020
3BA plan-2 HN5 0.020
3BA plan-3 C15 0.020
3BA plan-3 C14 0.020
3BA plan-3 C17 0.020
3BA plan-3 N7 0.020
3BA plan-3 C16 0.020
3BA plan-3 N8 0.020
3BA plan-3 H16 0.020
3BA plan-3 H17 0.020
3BA plan-3 HN8 0.020
3BA plan-4 N4 0.020
3BA plan-4 C1 0.020
3BA plan-4 HN4 0.020
3BA plan-4 HN4A 0.020
3BA plan-5 N5 0.020
3BA plan-5 C12 0.020
3BA plan-5 HN5 0.020
3BA plan-5 HN5A 0.020
3BA plan-6 N6 0.020
3BA plan-6 C6 0.020
3BA plan-6 C13 0.020
3BA plan-6 HN6 0.020
# ------------------------------------------------------
|
