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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
P83 P83 '1-(9-ethyl-9H-carbazol-3-yl)-N-methy' non-polymer 36 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P83
#
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
P83 C33 C CH3 0.000 0.000 0.000 0.000
P83 H331 H H 0.000 -0.160 0.356 0.987
P83 H332 H H 0.000 1.030 -0.220 -0.128
P83 H333 H H 0.000 -0.283 0.754 -0.691
P83 N32 N NH1 0.000 -0.805 -1.218 -0.230
P83 H32 H H 0.000 -1.789 -1.214 -0.460
P83 C31 C CH2 0.000 0.004 -2.435 -0.083
P83 H311 H H 0.000 0.480 -2.415 0.899
P83 H312 H H 0.000 0.772 -2.433 -0.859
P83 C3 C CR6 0.000 -0.847 -3.692 -0.211
P83 C2 C CR16 0.000 -1.375 -4.252 1.001
P83 H2 H H 0.000 -1.164 -3.769 1.947
P83 C4 C CR16 0.000 -1.122 -4.320 -1.451
P83 H4 H H 0.000 -0.726 -3.897 -2.366
P83 C4A C CR56 0.000 -1.925 -5.518 -1.505
P83 C9A C CR56 0.000 -2.439 -6.065 -0.290
P83 C1 C CR16 0.000 -2.175 -5.439 0.979
P83 H1 H H 0.000 -2.573 -5.856 1.896
P83 N9 N NR5 0.000 -3.157 -7.210 -0.636
P83 C91 C CH2 0.000 -3.845 -8.098 0.313
P83 H911 H H 0.000 -4.648 -8.617 -0.215
P83 H912 H H 0.000 -4.271 -7.489 1.113
P83 C92 C CH3 0.000 -2.878 -9.122 0.909
P83 H923 H H 0.000 -2.183 -8.631 1.542
P83 H922 H H 0.000 -3.419 -9.839 1.473
P83 H921 H H 0.000 -2.354 -9.614 0.129
P83 C8A C CR56 0.000 -3.128 -7.416 -2.018
P83 C4B C CR56 0.000 -2.360 -6.359 -2.577
P83 C8 C CR16 0.000 -3.707 -8.438 -2.835
P83 H8 H H 0.000 -4.289 -9.238 -2.393
P83 C7 C CR16 0.000 -3.500 -8.378 -4.240
P83 H7 H H 0.000 -3.930 -9.140 -4.878
P83 C6 C CR16 0.000 -2.736 -7.329 -4.818
P83 H6 H H 0.000 -2.591 -7.299 -5.890
P83 C5 C CR16 0.000 -2.162 -6.319 -4.001
P83 H5 H H 0.000 -1.578 -5.524 -4.448
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
P83 C33 n/a N32 START
P83 H331 C33 . .
P83 H332 C33 . .
P83 H333 C33 . .
P83 N32 C33 C31 .
P83 H32 N32 . .
P83 C31 N32 C3 .
P83 H311 C31 . .
P83 H312 C31 . .
P83 C3 C31 C4 .
P83 C2 C3 H2 .
P83 H2 C2 . .
P83 C4 C3 C4A .
P83 H4 C4 . .
P83 C4A C4 C9A .
P83 C9A C4A N9 .
P83 C1 C9A H1 .
P83 H1 C1 . .
P83 N9 C9A C8A .
P83 C91 N9 C92 .
P83 H911 C91 . .
P83 H912 C91 . .
P83 C92 C91 H921 .
P83 H923 C92 . .
P83 H922 C92 . .
P83 H921 C92 . .
P83 C8A N9 C8 .
P83 C4B C8A . .
P83 C8 C8A C7 .
P83 H8 C8 . .
P83 C7 C8 C6 .
P83 H7 C7 . .
P83 C6 C7 C5 .
P83 H6 C6 . .
P83 C5 C6 H5 .
P83 H5 C5 . END
P83 C1 C2 . ADD
P83 C4A C4B . ADD
P83 C4B C5 . 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
P83 C1 C2 single 1.390 0.020
P83 C1 C9A double 1.390 0.020
P83 C2 C3 double 1.390 0.020
P83 C4 C3 single 1.390 0.020
P83 C3 C31 single 1.511 0.020
P83 C4A C4 double 1.390 0.020
P83 C4A C4B single 1.490 0.020
P83 C9A C4A single 1.490 0.020
P83 C4B C5 single 1.390 0.020
P83 C4B C8A double 1.490 0.020
P83 C5 C6 double 1.390 0.020
P83 C6 C7 single 1.390 0.020
P83 C7 C8 double 1.390 0.020
P83 C8 C8A single 1.390 0.020
P83 C8A N9 single 1.337 0.020
P83 N9 C9A single 1.337 0.020
P83 C91 N9 single 1.462 0.020
P83 C92 C91 single 1.513 0.020
P83 C31 N32 single 1.450 0.020
P83 N32 C33 single 1.450 0.020
P83 H1 C1 single 1.083 0.020
P83 H2 C2 single 1.083 0.020
P83 H4 C4 single 1.083 0.020
P83 H311 C31 single 1.092 0.020
P83 H312 C31 single 1.092 0.020
P83 H5 C5 single 1.083 0.020
P83 H6 C6 single 1.083 0.020
P83 H7 C7 single 1.083 0.020
P83 H8 C8 single 1.083 0.020
P83 H911 C91 single 1.092 0.020
P83 H912 C91 single 1.092 0.020
P83 H921 C92 single 1.059 0.020
P83 H922 C92 single 1.059 0.020
P83 H923 C92 single 1.059 0.020
P83 H32 N32 single 1.010 0.020
P83 H331 C33 single 1.059 0.020
P83 H332 C33 single 1.059 0.020
P83 H333 C33 single 1.059 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
P83 H331 C33 H332 109.470 3.000
P83 H331 C33 H333 109.470 3.000
P83 H332 C33 H333 109.470 3.000
P83 H331 C33 N32 109.470 3.000
P83 H332 C33 N32 109.470 3.000
P83 H333 C33 N32 109.470 3.000
P83 C33 N32 H32 118.500 3.000
P83 C33 N32 C31 120.000 3.000
P83 H32 N32 C31 118.500 3.000
P83 N32 C31 H311 109.470 3.000
P83 N32 C31 H312 109.470 3.000
P83 N32 C31 C3 109.500 3.000
P83 H311 C31 H312 107.900 3.000
P83 H311 C31 C3 109.470 3.000
P83 H312 C31 C3 109.470 3.000
P83 C31 C3 C2 120.000 3.000
P83 C31 C3 C4 120.000 3.000
P83 C2 C3 C4 120.000 3.000
P83 C3 C2 H2 120.000 3.000
P83 C3 C2 C1 120.000 3.000
P83 H2 C2 C1 120.000 3.000
P83 C3 C4 H4 120.000 3.000
P83 C3 C4 C4A 120.000 3.000
P83 H4 C4 C4A 120.000 3.000
P83 C4 C4A C9A 120.000 3.000
P83 C4 C4A C4B 120.000 3.000
P83 C9A C4A C4B 120.000 3.000
P83 C4A C9A C1 120.000 3.000
P83 C4A C9A N9 108.000 3.000
P83 C1 C9A N9 132.000 3.000
P83 C9A C1 H1 120.000 3.000
P83 C9A C1 C2 120.000 3.000
P83 H1 C1 C2 120.000 3.000
P83 C9A N9 C91 126.000 3.000
P83 C9A N9 C8A 108.000 3.000
P83 C91 N9 C8A 126.000 3.000
P83 N9 C91 H911 109.500 3.000
P83 N9 C91 H912 109.500 3.000
P83 N9 C91 C92 109.500 3.000
P83 H911 C91 H912 107.900 3.000
P83 H911 C91 C92 109.470 3.000
P83 H912 C91 C92 109.470 3.000
P83 C91 C92 H923 109.470 3.000
P83 C91 C92 H922 109.470 3.000
P83 C91 C92 H921 109.470 3.000
P83 H923 C92 H922 109.470 3.000
P83 H923 C92 H921 109.470 3.000
P83 H922 C92 H921 109.470 3.000
P83 N9 C8A C4B 108.000 3.000
P83 N9 C8A C8 132.000 3.000
P83 C4B C8A C8 120.000 3.000
P83 C8A C4B C4A 120.000 3.000
P83 C8A C4B C5 120.000 3.000
P83 C4A C4B C5 120.000 3.000
P83 C8A C8 H8 120.000 3.000
P83 C8A C8 C7 120.000 3.000
P83 H8 C8 C7 120.000 3.000
P83 C8 C7 H7 120.000 3.000
P83 C8 C7 C6 120.000 3.000
P83 H7 C7 C6 120.000 3.000
P83 C7 C6 H6 120.000 3.000
P83 C7 C6 C5 120.000 3.000
P83 H6 C6 C5 120.000 3.000
P83 C6 C5 H5 120.000 3.000
P83 C6 C5 C4B 120.000 3.000
P83 H5 C5 C4B 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
P83 var_1 H333 C33 N32 C31 140.583 20.000 1
P83 var_2 C33 N32 C31 C3 175.502 20.000 3
P83 var_3 N32 C31 C3 C4 87.883 20.000 2
P83 CONST_1 C31 C3 C2 C1 180.000 0.000 0
P83 CONST_2 C31 C3 C4 C4A 180.000 0.000 0
P83 CONST_3 C3 C4 C4A C9A 0.000 0.000 0
P83 CONST_4 C4 C4A C4B C8A 180.000 0.000 0
P83 CONST_5 C4 C4A C9A N9 180.000 0.000 0
P83 CONST_6 C4A C9A C1 C2 0.000 0.000 0
P83 CONST_7 C9A C1 C2 C3 0.000 0.000 0
P83 CONST_8 C4A C9A N9 C8A 0.000 0.000 0
P83 var_4 C9A N9 C91 C92 -84.034 20.000 1
P83 var_5 N9 C91 C92 H921 -51.505 20.000 3
P83 CONST_9 C9A N9 C8A C8 180.000 0.000 0
P83 CONST_10 N9 C8A C4B C4A 0.000 0.000 0
P83 CONST_11 C8A C4B C5 C6 0.000 0.000 0
P83 CONST_12 N9 C8A C8 C7 180.000 0.000 0
P83 CONST_13 C8A C8 C7 C6 0.000 0.000 0
P83 CONST_14 C8 C7 C6 C5 0.000 0.000 0
P83 CONST_15 C7 C6 C5 C4B 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
P83 plan-1 C1 0.020
P83 plan-1 C2 0.020
P83 plan-1 C9A 0.020
P83 plan-1 H1 0.020
P83 plan-1 C3 0.020
P83 plan-1 C4 0.020
P83 plan-1 H2 0.020
P83 plan-1 C31 0.020
P83 plan-1 C4A 0.020
P83 plan-1 H4 0.020
P83 plan-1 C4B 0.020
P83 plan-1 N9 0.020
P83 plan-1 C5 0.020
P83 plan-1 C8A 0.020
P83 plan-1 C6 0.020
P83 plan-1 C7 0.020
P83 plan-1 C8 0.020
P83 plan-1 H5 0.020
P83 plan-1 H6 0.020
P83 plan-1 H7 0.020
P83 plan-1 H8 0.020
P83 plan-1 C91 0.020
P83 plan-2 N32 0.020
P83 plan-2 C31 0.020
P83 plan-2 C33 0.020
P83 plan-2 H32 0.020
# ------------------------------------------------------
|
