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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
AP6 AP6 '2,4-DIAMINO-6-PHENYL-5,6,7,8,-TETRAH' non-polymer 32 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AP6
#
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
AP6 N4 N NH2 0.000 0.000 0.000 0.000
AP6 HN41 H H 0.000 0.971 -0.055 0.295
AP6 HN42 H H 0.000 -0.207 0.064 -0.993
AP6 C4 C CR6 0.000 -1.026 -0.012 0.937
AP6 N3 N NRD6 0.000 -0.752 -0.094 2.235
AP6 C2 C CR6 0.000 -1.720 -0.103 3.138
AP6 N2 N NH2 0.000 -1.390 -0.187 4.482
AP6 HN22 H H 0.000 -2.117 -0.197 5.192
AP6 HN21 H H 0.000 -0.419 -0.240 4.773
AP6 C9 C CR6 0.000 -2.362 0.063 0.525
AP6 N5 N NH1 0.000 -2.648 0.161 -0.842
AP6 HN5 H H 0.000 -2.024 0.537 -1.541
AP6 C6 C CH1 0.000 -3.987 -0.364 -1.103
AP6 H6 H H 0.000 -4.018 -1.432 -0.846
AP6 C7 C CH2 0.000 -5.010 0.397 -0.250
AP6 H71 H H 0.000 -6.025 0.062 -0.473
AP6 H72 H H 0.000 -4.937 1.472 -0.426
AP6 N8 N NH1 0.000 -4.693 0.105 1.159
AP6 HN8 H H 0.000 -5.420 -0.044 1.844
AP6 C10 C CR6 0.000 -3.344 0.044 1.506
AP6 N1 N NRD6 0.000 -2.995 -0.040 2.787
AP6 C11 C CR6 0.000 -4.319 -0.190 -2.563
AP6 C16 C CR16 0.000 -4.350 1.074 -3.118
AP6 H16 H H 0.000 -4.138 1.941 -2.504
AP6 C15 C CR16 0.000 -4.651 1.234 -4.457
AP6 H15 H H 0.000 -4.667 2.225 -4.894
AP6 C14 C CR16 0.000 -4.931 0.129 -5.239
AP6 H14 H H 0.000 -5.170 0.254 -6.288
AP6 C13 C CR16 0.000 -4.907 -1.135 -4.683
AP6 H13 H H 0.000 -5.127 -2.000 -5.296
AP6 C12 C CR16 0.000 -4.601 -1.295 -3.344
AP6 H12 H H 0.000 -4.581 -2.286 -2.908
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
AP6 N4 n/a C4 START
AP6 HN41 N4 . .
AP6 HN42 N4 . .
AP6 C4 N4 C9 .
AP6 N3 C4 C2 .
AP6 C2 N3 N2 .
AP6 N2 C2 HN21 .
AP6 HN22 N2 . .
AP6 HN21 N2 . .
AP6 C9 C4 N5 .
AP6 N5 C9 C6 .
AP6 HN5 N5 . .
AP6 C6 N5 C11 .
AP6 H6 C6 . .
AP6 C7 C6 N8 .
AP6 H71 C7 . .
AP6 H72 C7 . .
AP6 N8 C7 C10 .
AP6 HN8 N8 . .
AP6 C10 N8 N1 .
AP6 N1 C10 . .
AP6 C11 C6 C16 .
AP6 C16 C11 C15 .
AP6 H16 C16 . .
AP6 C15 C16 C14 .
AP6 H15 C15 . .
AP6 C14 C15 C13 .
AP6 H14 C14 . .
AP6 C13 C14 C12 .
AP6 H13 C13 . .
AP6 C12 C13 H12 .
AP6 H12 C12 . END
AP6 N1 C2 . ADD
AP6 C9 C10 . ADD
AP6 C11 C12 . 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
AP6 N1 C2 double 1.350 0.020
AP6 N1 C10 single 1.350 0.020
AP6 N2 C2 single 1.355 0.020
AP6 C2 N3 single 1.350 0.020
AP6 HN21 N2 single 1.010 0.020
AP6 HN22 N2 single 1.010 0.020
AP6 N3 C4 double 1.350 0.020
AP6 C4 N4 single 1.355 0.020
AP6 C9 C4 single 1.487 0.020
AP6 HN41 N4 single 1.010 0.020
AP6 HN42 N4 single 1.010 0.020
AP6 C9 C10 double 1.487 0.020
AP6 N5 C9 single 1.350 0.020
AP6 C10 N8 single 1.350 0.020
AP6 C6 N5 single 1.450 0.020
AP6 HN5 N5 single 1.010 0.020
AP6 C7 C6 single 1.524 0.020
AP6 C11 C6 single 1.480 0.020
AP6 H6 C6 single 1.099 0.020
AP6 N8 C7 single 1.450 0.020
AP6 H71 C7 single 1.092 0.020
AP6 H72 C7 single 1.092 0.020
AP6 HN8 N8 single 1.010 0.020
AP6 C11 C12 double 1.390 0.020
AP6 C16 C11 single 1.390 0.020
AP6 C12 C13 single 1.390 0.020
AP6 H12 C12 single 1.083 0.020
AP6 C15 C16 double 1.390 0.020
AP6 H16 C16 single 1.083 0.020
AP6 C13 C14 double 1.390 0.020
AP6 H13 C13 single 1.083 0.020
AP6 C14 C15 single 1.390 0.020
AP6 H15 C15 single 1.083 0.020
AP6 H14 C14 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
AP6 HN41 N4 HN42 120.000 3.000
AP6 HN41 N4 C4 120.000 3.000
AP6 HN42 N4 C4 120.000 3.000
AP6 N4 C4 N3 120.000 3.000
AP6 N4 C4 C9 120.000 3.000
AP6 N3 C4 C9 120.000 3.000
AP6 C4 N3 C2 120.000 3.000
AP6 N3 C2 N2 120.000 3.000
AP6 N3 C2 N1 120.000 3.000
AP6 N2 C2 N1 120.000 3.000
AP6 C2 N2 HN22 120.000 3.000
AP6 C2 N2 HN21 120.000 3.000
AP6 HN22 N2 HN21 120.000 3.000
AP6 C4 C9 N5 120.000 3.000
AP6 C4 C9 C10 120.000 3.000
AP6 N5 C9 C10 120.000 3.000
AP6 C9 N5 HN5 120.000 3.000
AP6 C9 N5 C6 120.000 3.000
AP6 HN5 N5 C6 118.500 3.000
AP6 N5 C6 H6 108.550 3.000
AP6 N5 C6 C7 110.000 3.000
AP6 N5 C6 C11 109.470 3.000
AP6 H6 C6 C7 108.340 3.000
AP6 H6 C6 C11 109.470 3.000
AP6 C7 C6 C11 109.470 3.000
AP6 C6 C7 H71 109.470 3.000
AP6 C6 C7 H72 109.470 3.000
AP6 C6 C7 N8 110.000 3.000
AP6 H71 C7 H72 107.900 3.000
AP6 H71 C7 N8 109.470 3.000
AP6 H72 C7 N8 109.470 3.000
AP6 C7 N8 HN8 118.500 3.000
AP6 C7 N8 C10 120.000 3.000
AP6 HN8 N8 C10 120.000 3.000
AP6 N8 C10 N1 120.000 3.000
AP6 N8 C10 C9 120.000 3.000
AP6 N1 C10 C9 120.000 3.000
AP6 C10 N1 C2 120.000 3.000
AP6 C6 C11 C16 120.000 3.000
AP6 C6 C11 C12 120.000 3.000
AP6 C16 C11 C12 120.000 3.000
AP6 C11 C16 H16 120.000 3.000
AP6 C11 C16 C15 120.000 3.000
AP6 H16 C16 C15 120.000 3.000
AP6 C16 C15 H15 120.000 3.000
AP6 C16 C15 C14 120.000 3.000
AP6 H15 C15 C14 120.000 3.000
AP6 C15 C14 H14 120.000 3.000
AP6 C15 C14 C13 120.000 3.000
AP6 H14 C14 C13 120.000 3.000
AP6 C14 C13 H13 120.000 3.000
AP6 C14 C13 C12 120.000 3.000
AP6 H13 C13 C12 120.000 3.000
AP6 C13 C12 H12 120.000 3.000
AP6 C13 C12 C11 120.000 3.000
AP6 H12 C12 C11 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
AP6 CONST_1 HN42 N4 C4 C9 0.056 0.000 0
AP6 CONST_2 N4 C4 N3 C2 180.000 0.000 0
AP6 CONST_3 C4 N3 C2 N2 180.000 0.000 0
AP6 CONST_4 N3 C2 N2 HN21 0.067 0.000 0
AP6 CONST_5 N4 C4 C9 N5 0.000 0.000 0
AP6 CONST_6 C4 C9 C10 N8 180.000 0.000 0
AP6 var_1 C4 C9 N5 C6 150.000 20.000 1
AP6 var_2 C9 N5 C6 C11 180.000 20.000 3
AP6 var_3 N5 C6 C7 N8 -60.000 20.000 3
AP6 var_4 C6 C7 N8 C10 30.000 20.000 3
AP6 var_5 C7 N8 C10 N1 180.000 20.000 1
AP6 CONST_7 N8 C10 N1 C2 180.000 0.000 0
AP6 CONST_8 C10 N1 C2 N3 0.000 0.000 0
AP6 var_6 N5 C6 C11 C16 -60.390 20.000 1
AP6 CONST_9 C6 C11 C12 C13 180.000 0.000 0
AP6 CONST_10 C6 C11 C16 C15 180.000 0.000 0
AP6 CONST_11 C11 C16 C15 C14 0.000 0.000 0
AP6 CONST_12 C16 C15 C14 C13 0.000 0.000 0
AP6 CONST_13 C15 C14 C13 C12 0.000 0.000 0
AP6 CONST_14 C14 C13 C12 C11 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
AP6 chir_01 C6 N5 C7 C11 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
AP6 plan-1 N1 0.020
AP6 plan-1 C2 0.020
AP6 plan-1 C10 0.020
AP6 plan-1 N3 0.020
AP6 plan-1 C4 0.020
AP6 plan-1 C9 0.020
AP6 plan-1 N2 0.020
AP6 plan-1 N4 0.020
AP6 plan-1 N5 0.020
AP6 plan-1 N8 0.020
AP6 plan-1 HN22 0.020
AP6 plan-1 HN21 0.020
AP6 plan-1 HN41 0.020
AP6 plan-1 HN42 0.020
AP6 plan-1 HN5 0.020
AP6 plan-1 HN8 0.020
AP6 plan-2 N2 0.020
AP6 plan-2 C2 0.020
AP6 plan-2 HN21 0.020
AP6 plan-2 HN22 0.020
AP6 plan-3 N4 0.020
AP6 plan-3 C4 0.020
AP6 plan-3 HN41 0.020
AP6 plan-3 HN42 0.020
AP6 plan-4 N5 0.020
AP6 plan-4 C9 0.020
AP6 plan-4 C6 0.020
AP6 plan-4 HN5 0.020
AP6 plan-5 N8 0.020
AP6 plan-5 C10 0.020
AP6 plan-5 C7 0.020
AP6 plan-5 HN8 0.020
AP6 plan-6 C11 0.020
AP6 plan-6 C6 0.020
AP6 plan-6 C12 0.020
AP6 plan-6 C16 0.020
AP6 plan-6 C13 0.020
AP6 plan-6 C15 0.020
AP6 plan-6 C14 0.020
AP6 plan-6 H12 0.020
AP6 plan-6 H16 0.020
AP6 plan-6 H13 0.020
AP6 plan-6 H15 0.020
AP6 plan-6 H14 0.020
# ------------------------------------------------------
|
