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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
P4P P4P 'TETRAPHENYLPHOSPHONIUM ' non-polymer 45 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P4P
#
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
P4P H2B H H 0.000 0.000 -0.001 0.003
P4P C2B C CR16 0.000 -0.210 0.561 -0.898
P4P C3B C CR16 0.000 0.807 1.242 -1.541
P4P H3B H H 0.000 1.814 1.214 -1.142
P4P C4B C CR16 0.000 0.540 1.960 -2.691
P4P H4B H H 0.000 1.336 2.495 -3.194
P4P C5B C CR16 0.000 -0.746 1.995 -3.200
P4P H5B H H 0.000 -0.956 2.559 -4.101
P4P C1B C CR6 0.000 -1.495 0.597 -1.407
P4P C6B C CR16 0.000 -1.762 1.311 -2.560
P4P H6B H H 0.000 -2.767 1.334 -2.962
P4P P P P 1.000 -2.829 -0.297 -0.564
P4P C1D C CR6 0.000 -2.832 -2.028 -1.105
P4P C2D C CR16 0.000 -4.016 -2.742 -1.130
P4P H2D H H 0.000 -4.940 -2.269 -0.823
P4P C3D C CR16 0.000 -4.019 -4.061 -1.547
P4P H3D H H 0.000 -4.947 -4.618 -1.574
P4P C4D C CR16 0.000 -2.838 -4.667 -1.928
P4P H4D H H 0.000 -2.839 -5.701 -2.252
P4P C5D C CR16 0.000 -1.654 -3.955 -1.898
P4P H5D H H 0.000 -0.728 -4.431 -2.197
P4P C6D C CR16 0.000 -1.650 -2.636 -1.486
P4P H6D H H 0.000 -0.722 -2.078 -1.461
P4P C1C C CR6 0.000 -2.567 -0.224 1.230
P4P C2C C CR16 0.000 -2.115 0.944 1.815
P4P H2C H H 0.000 -1.913 1.814 1.202
P4P C3C C CR16 0.000 -1.919 1.001 3.182
P4P H3C H H 0.000 -1.571 1.918 3.642
P4P C4C C CR16 0.000 -2.167 -0.113 3.963
P4P H4C H H 0.000 -2.011 -0.069 5.034
P4P C5C C CR16 0.000 -2.616 -1.282 3.377
P4P H5C H H 0.000 -2.810 -2.154 3.988
P4P C6C C CR16 0.000 -2.815 -1.338 2.010
P4P H6C H H 0.000 -3.165 -2.253 1.550
P4P C1A C CR6 0.000 -4.422 0.468 -0.974
P4P C6A C CR16 0.000 -5.032 1.321 -0.072
P4P H6A H H 0.000 -4.558 1.533 0.878
P4P C5A C CR16 0.000 -6.246 1.904 -0.386
P4P H5A H H 0.000 -6.724 2.571 0.320
P4P C4A C CR16 0.000 -6.850 1.635 -1.599
P4P H4A H H 0.000 -7.800 2.091 -1.845
P4P C3A C CR16 0.000 -6.240 0.782 -2.500
P4P H3A H H 0.000 -6.712 0.571 -3.452
P4P C2A C CR16 0.000 -5.027 0.198 -2.187
P4P H2A H H 0.000 -4.550 -0.472 -2.892
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
P4P H2B n/a C2B START
P4P C2B H2B C1B .
P4P C3B C2B C4B .
P4P H3B C3B . .
P4P C4B C3B C5B .
P4P H4B C4B . .
P4P C5B C4B H5B .
P4P H5B C5B . .
P4P C1B C2B P .
P4P C6B C1B H6B .
P4P H6B C6B . .
P4P P C1B C1A .
P4P C1D P C2D .
P4P C2D C1D C3D .
P4P H2D C2D . .
P4P C3D C2D C4D .
P4P H3D C3D . .
P4P C4D C3D C5D .
P4P H4D C4D . .
P4P C5D C4D C6D .
P4P H5D C5D . .
P4P C6D C5D H6D .
P4P H6D C6D . .
P4P C1C P C2C .
P4P C2C C1C C3C .
P4P H2C C2C . .
P4P C3C C2C C4C .
P4P H3C C3C . .
P4P C4C C3C C5C .
P4P H4C C4C . .
P4P C5C C4C C6C .
P4P H5C C5C . .
P4P C6C C5C H6C .
P4P H6C C6C . .
P4P C1A P C6A .
P4P C6A C1A C5A .
P4P H6A C6A . .
P4P C5A C6A C4A .
P4P H5A C5A . .
P4P C4A C5A C3A .
P4P H4A C4A . .
P4P C3A C4A C2A .
P4P H3A C3A . .
P4P C2A C3A H2A .
P4P H2A C2A . END
P4P C1A C2A . ADD
P4P C1C C6C . ADD
P4P C1D C6D . ADD
P4P C6B C5B . 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
P4P C1A P single 1.745 0.020
P4P C1C P single 1.745 0.020
P4P C1D P single 1.745 0.020
P4P P C1B single 1.745 0.020
P4P C1A C2A single 1.390 0.020
P4P C6A C1A double 1.390 0.020
P4P C2A C3A double 1.390 0.020
P4P H2A C2A single 1.083 0.020
P4P C3A C4A single 1.390 0.020
P4P H3A C3A single 1.083 0.020
P4P C4A C5A double 1.390 0.020
P4P H4A C4A single 1.083 0.020
P4P C5A C6A single 1.390 0.020
P4P H5A C5A single 1.083 0.020
P4P H6A C6A single 1.083 0.020
P4P C1C C6C double 1.390 0.020
P4P C2C C1C single 1.390 0.020
P4P C6C C5C single 1.390 0.020
P4P H6C C6C single 1.083 0.020
P4P C5C C4C double 1.390 0.020
P4P H5C C5C single 1.083 0.020
P4P C4C C3C single 1.390 0.020
P4P H4C C4C single 1.083 0.020
P4P C3C C2C double 1.390 0.020
P4P H3C C3C single 1.083 0.020
P4P H2C C2C single 1.083 0.020
P4P C1D C6D double 1.390 0.020
P4P C2D C1D single 1.390 0.020
P4P C6D C5D single 1.390 0.020
P4P H6D C6D single 1.083 0.020
P4P C5D C4D double 1.390 0.020
P4P H5D C5D single 1.083 0.020
P4P C4D C3D single 1.390 0.020
P4P H4D C4D single 1.083 0.020
P4P C3D C2D double 1.390 0.020
P4P H3D C3D single 1.083 0.020
P4P H2D C2D single 1.083 0.020
P4P C6B C5B double 1.390 0.020
P4P C6B C1B single 1.390 0.020
P4P H6B C6B single 1.083 0.020
P4P C5B C4B single 1.390 0.020
P4P H5B C5B single 1.083 0.020
P4P C4B C3B double 1.390 0.020
P4P H4B C4B single 1.083 0.020
P4P C3B C2B single 1.390 0.020
P4P H3B C3B single 1.083 0.020
P4P C1B C2B double 1.390 0.020
P4P C2B H2B 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
P4P H2B C2B C3B 120.000 3.000
P4P H2B C2B C1B 120.000 3.000
P4P C3B C2B C1B 120.000 3.000
P4P C2B C3B H3B 120.000 3.000
P4P C2B C3B C4B 120.000 3.000
P4P H3B C3B C4B 120.000 3.000
P4P C3B C4B H4B 120.000 3.000
P4P C3B C4B C5B 120.000 3.000
P4P H4B C4B C5B 120.000 3.000
P4P C4B C5B H5B 120.000 3.000
P4P C4B C5B C6B 120.000 3.000
P4P H5B C5B C6B 120.000 3.000
P4P C2B C1B C6B 120.000 3.000
P4P C2B C1B P 120.000 3.000
P4P C6B C1B P 120.000 3.000
P4P C1B C6B H6B 120.000 3.000
P4P C1B C6B C5B 120.000 3.000
P4P H6B C6B C5B 120.000 3.000
P4P C1B P C1D 109.500 3.000
P4P C1B P C1C 109.500 3.000
P4P C1B P C1A 109.500 3.000
P4P C1D P C1C 109.500 3.000
P4P C1D P C1A 109.500 3.000
P4P C1C P C1A 109.500 3.000
P4P P C1D C2D 120.000 3.000
P4P P C1D C6D 120.000 3.000
P4P C2D C1D C6D 120.000 3.000
P4P C1D C2D H2D 120.000 3.000
P4P C1D C2D C3D 120.000 3.000
P4P H2D C2D C3D 120.000 3.000
P4P C2D C3D H3D 120.000 3.000
P4P C2D C3D C4D 120.000 3.000
P4P H3D C3D C4D 120.000 3.000
P4P C3D C4D H4D 120.000 3.000
P4P C3D C4D C5D 120.000 3.000
P4P H4D C4D C5D 120.000 3.000
P4P C4D C5D H5D 120.000 3.000
P4P C4D C5D C6D 120.000 3.000
P4P H5D C5D C6D 120.000 3.000
P4P C5D C6D H6D 120.000 3.000
P4P C5D C6D C1D 120.000 3.000
P4P H6D C6D C1D 120.000 3.000
P4P P C1C C2C 120.000 3.000
P4P P C1C C6C 120.000 3.000
P4P C2C C1C C6C 120.000 3.000
P4P C1C C2C H2C 120.000 3.000
P4P C1C C2C C3C 120.000 3.000
P4P H2C C2C C3C 120.000 3.000
P4P C2C C3C H3C 120.000 3.000
P4P C2C C3C C4C 120.000 3.000
P4P H3C C3C C4C 120.000 3.000
P4P C3C C4C H4C 120.000 3.000
P4P C3C C4C C5C 120.000 3.000
P4P H4C C4C C5C 120.000 3.000
P4P C4C C5C H5C 120.000 3.000
P4P C4C C5C C6C 120.000 3.000
P4P H5C C5C C6C 120.000 3.000
P4P C5C C6C H6C 120.000 3.000
P4P C5C C6C C1C 120.000 3.000
P4P H6C C6C C1C 120.000 3.000
P4P P C1A C6A 120.000 3.000
P4P P C1A C2A 120.000 3.000
P4P C6A C1A C2A 120.000 3.000
P4P C1A C6A H6A 120.000 3.000
P4P C1A C6A C5A 120.000 3.000
P4P H6A C6A C5A 120.000 3.000
P4P C6A C5A H5A 120.000 3.000
P4P C6A C5A C4A 120.000 3.000
P4P H5A C5A C4A 120.000 3.000
P4P C5A C4A H4A 120.000 3.000
P4P C5A C4A C3A 120.000 3.000
P4P H4A C4A C3A 120.000 3.000
P4P C4A C3A H3A 120.000 3.000
P4P C4A C3A C2A 120.000 3.000
P4P H3A C3A C2A 120.000 3.000
P4P C3A C2A H2A 120.000 3.000
P4P C3A C2A C1A 120.000 3.000
P4P H2A C2A C1A 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
P4P CONST_1 H2B C2B C3B C4B 180.000 0.000 0
P4P CONST_2 C2B C3B C4B C5B 0.000 0.000 0
P4P CONST_3 C3B C4B C5B C6B 0.000 0.000 0
P4P CONST_4 H2B C2B C1B P 0.000 0.000 0
P4P CONST_5 C2B C1B C6B C5B 0.000 0.000 0
P4P CONST_6 C1B C6B C5B C4B 0.000 0.000 0
P4P var_1 C2B C1B P C1A 155.651 20.000 1
P4P var_2 C1B P C1D C2D -150.307 20.000 1
P4P CONST_7 P C1D C6D C5D 180.000 0.000 0
P4P CONST_8 P C1D C2D C3D 180.000 0.000 0
P4P CONST_9 C1D C2D C3D C4D 0.000 0.000 0
P4P CONST_10 C2D C3D C4D C5D 0.000 0.000 0
P4P CONST_11 C3D C4D C5D C6D 0.000 0.000 0
P4P CONST_12 C4D C5D C6D C1D 0.000 0.000 0
P4P var_3 C1B P C1C C2C 39.807 20.000 1
P4P CONST_13 P C1C C6C C5C 180.000 0.000 0
P4P CONST_14 P C1C C2C C3C 180.000 0.000 0
P4P CONST_15 C1C C2C C3C C4C 0.000 0.000 0
P4P CONST_16 C2C C3C C4C C5C 0.000 0.000 0
P4P CONST_17 C3C C4C C5C C6C 0.000 0.000 0
P4P CONST_18 C4C C5C C6C C1C 0.000 0.000 0
P4P var_4 C1B P C1A C6A -101.039 20.000 1
P4P CONST_19 P C1A C2A C3A 180.000 0.000 0
P4P CONST_20 P C1A C6A C5A 180.000 0.000 0
P4P CONST_21 C1A C6A C5A C4A 0.000 0.000 0
P4P CONST_22 C6A C5A C4A C3A 0.000 0.000 0
P4P CONST_23 C5A C4A C3A C2A 0.000 0.000 0
P4P CONST_24 C4A C3A C2A C1A 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
P4P plan-1 C1A 0.020
P4P plan-1 P 0.020
P4P plan-1 C2A 0.020
P4P plan-1 C6A 0.020
P4P plan-1 C3A 0.020
P4P plan-1 C4A 0.020
P4P plan-1 C5A 0.020
P4P plan-1 H2A 0.020
P4P plan-1 H3A 0.020
P4P plan-1 H4A 0.020
P4P plan-1 H5A 0.020
P4P plan-1 H6A 0.020
P4P plan-2 C1C 0.020
P4P plan-2 P 0.020
P4P plan-2 C6C 0.020
P4P plan-2 C2C 0.020
P4P plan-2 C5C 0.020
P4P plan-2 C4C 0.020
P4P plan-2 C3C 0.020
P4P plan-2 H6C 0.020
P4P plan-2 H5C 0.020
P4P plan-2 H4C 0.020
P4P plan-2 H3C 0.020
P4P plan-2 H2C 0.020
P4P plan-3 C1D 0.020
P4P plan-3 P 0.020
P4P plan-3 C6D 0.020
P4P plan-3 C2D 0.020
P4P plan-3 C5D 0.020
P4P plan-3 C4D 0.020
P4P plan-3 C3D 0.020
P4P plan-3 H6D 0.020
P4P plan-3 H5D 0.020
P4P plan-3 H4D 0.020
P4P plan-3 H3D 0.020
P4P plan-3 H2D 0.020
P4P plan-4 C6B 0.020
P4P plan-4 C5B 0.020
P4P plan-4 C1B 0.020
P4P plan-4 H6B 0.020
P4P plan-4 C4B 0.020
P4P plan-4 C3B 0.020
P4P plan-4 C2B 0.020
P4P plan-4 H5B 0.020
P4P plan-4 H4B 0.020
P4P plan-4 H3B 0.020
P4P plan-4 H2B 0.020
P4P plan-4 P 0.020
# ------------------------------------------------------
|
