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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
2PH 2PH '[7,8-DIHYDRO-PTERIN-6-YL METHANYL]-P' non-polymer 30 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2PH
#
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
2PH O6P O OP -0.666 0.000 0.000 0.000
2PH P2 P P 0.000 -0.793 -0.981 -0.835
2PH O4P O OP -0.666 -0.609 -2.377 -0.281
2PH O5P O OP -0.666 -0.305 -0.937 -2.266
2PH O3P O O2 0.000 -2.354 -0.587 -0.788
2PH P1 P P 0.000 -2.805 -0.653 0.756
2PH O1P O OP -0.500 -1.996 0.303 1.550
2PH O2P O OP -0.500 -2.593 -2.026 1.273
2PH O4 O O2 0.000 -4.363 -0.268 0.877
2PH C11 C CH2 0.000 -4.701 -0.346 2.263
2PH H111 H H 0.000 -4.082 0.354 2.828
2PH H112 H H 0.000 -4.522 -1.361 2.624
2PH C2 C CR6 0.000 -6.155 0.005 2.446
2PH C3 C CH2 0.000 -6.747 -0.007 3.831
2PH H31 H H 0.000 -5.989 0.297 4.556
2PH H32 H H 0.000 -7.095 -1.014 4.072
2PH N4 N NR16 0.000 -7.879 0.930 3.881
2PH HN4 H H 0.000 -8.045 1.535 4.711
2PH C10 C CR66 0.000 -8.714 0.976 2.779
2PH N5 N NRD6 0.000 -9.998 1.311 2.888
2PH C9 C CR66 0.000 -8.173 0.667 1.525
2PH N1 N NRD6 0.000 -6.863 0.310 1.415
2PH C8 C CR6 0.000 -9.012 0.738 0.396
2PH O8 O O 0.000 -8.585 0.486 -0.719
2PH N7 N NR16 0.000 -10.306 1.086 0.579
2PH HN7 H H 0.000 -10.947 1.138 -0.238
2PH C6 C CR6 0.000 -10.774 1.368 1.825
2PH N6 N NH2 0.000 -12.089 1.717 1.978
2PH HN62 H H 0.000 -12.701 1.766 1.173
2PH HN61 H H 0.000 -12.457 1.927 2.898
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
2PH O6P n/a P2 START
2PH P2 O6P O3P .
2PH O4P P2 . .
2PH O5P P2 . .
2PH O3P P2 P1 .
2PH P1 O3P O4 .
2PH O1P P1 . .
2PH O2P P1 . .
2PH O4 P1 C11 .
2PH C11 O4 C2 .
2PH H111 C11 . .
2PH H112 C11 . .
2PH C2 C11 C3 .
2PH C3 C2 N4 .
2PH H31 C3 . .
2PH H32 C3 . .
2PH N4 C3 C10 .
2PH HN4 N4 . .
2PH C10 N4 C9 .
2PH N5 C10 . .
2PH C9 C10 C8 .
2PH N1 C9 . .
2PH C8 C9 N7 .
2PH O8 C8 . .
2PH N7 C8 C6 .
2PH HN7 N7 . .
2PH C6 N7 N6 .
2PH N6 C6 HN61 .
2PH HN62 N6 . .
2PH HN61 N6 . END
2PH N1 C2 . ADD
2PH N5 C6 . 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
2PH N1 C2 double 1.350 0.020
2PH N1 C9 single 1.350 0.020
2PH C3 C2 single 1.511 0.020
2PH C2 C11 single 1.511 0.020
2PH N4 C3 single 1.462 0.020
2PH H31 C3 single 1.092 0.020
2PH H32 C3 single 1.092 0.020
2PH C10 N4 single 1.337 0.020
2PH HN4 N4 single 1.040 0.020
2PH N5 C6 double 1.350 0.020
2PH N5 C10 single 1.350 0.020
2PH N6 C6 single 1.355 0.020
2PH C6 N7 single 1.337 0.020
2PH HN61 N6 single 1.010 0.020
2PH HN62 N6 single 1.010 0.020
2PH N7 C8 single 1.337 0.020
2PH HN7 N7 single 1.040 0.020
2PH O8 C8 double 1.250 0.020
2PH C8 C9 single 1.490 0.020
2PH C9 C10 double 1.490 0.020
2PH C11 O4 single 1.426 0.020
2PH H111 C11 single 1.092 0.020
2PH H112 C11 single 1.092 0.020
2PH O4 P1 single 1.610 0.020
2PH O1P P1 deloc 1.510 0.020
2PH O2P P1 deloc 1.510 0.020
2PH P1 O3P single 1.610 0.020
2PH O3P P2 single 1.610 0.020
2PH O4P P2 deloc 1.510 0.020
2PH O5P P2 deloc 1.510 0.020
2PH P2 O6P deloc 1.510 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
2PH O6P P2 O4P 119.900 3.000
2PH O6P P2 O5P 119.900 3.000
2PH O6P P2 O3P 108.200 3.000
2PH O4P P2 O5P 119.900 3.000
2PH O4P P2 O3P 108.200 3.000
2PH O5P P2 O3P 108.200 3.000
2PH P2 O3P P1 120.500 3.000
2PH O3P P1 O1P 108.200 3.000
2PH O3P P1 O2P 108.200 3.000
2PH O3P P1 O4 102.600 3.000
2PH O1P P1 O2P 119.900 3.000
2PH O1P P1 O4 108.200 3.000
2PH O2P P1 O4 108.200 3.000
2PH P1 O4 C11 120.500 3.000
2PH O4 C11 H111 109.470 3.000
2PH O4 C11 H112 109.470 3.000
2PH O4 C11 C2 109.470 3.000
2PH H111 C11 H112 107.900 3.000
2PH H111 C11 C2 109.470 3.000
2PH H112 C11 C2 109.470 3.000
2PH C11 C2 C3 120.000 3.000
2PH C11 C2 N1 120.000 3.000
2PH C3 C2 N1 120.000 3.000
2PH C2 C3 H31 109.470 3.000
2PH C2 C3 H32 109.470 3.000
2PH C2 C3 N4 109.500 3.000
2PH H31 C3 H32 107.900 3.000
2PH H31 C3 N4 109.500 3.000
2PH H32 C3 N4 109.500 3.000
2PH C3 N4 HN4 120.000 3.000
2PH C3 N4 C10 120.000 3.000
2PH HN4 N4 C10 120.000 3.000
2PH N4 C10 N5 120.000 3.000
2PH N4 C10 C9 120.000 3.000
2PH N5 C10 C9 120.000 3.000
2PH C10 N5 C6 120.000 3.000
2PH C10 C9 N1 120.000 3.000
2PH C10 C9 C8 120.000 3.000
2PH N1 C9 C8 120.000 3.000
2PH C9 N1 C2 120.000 3.000
2PH C9 C8 O8 120.000 3.000
2PH C9 C8 N7 120.000 3.000
2PH O8 C8 N7 120.000 3.000
2PH C8 N7 HN7 120.000 3.000
2PH C8 N7 C6 120.000 3.000
2PH HN7 N7 C6 120.000 3.000
2PH N7 C6 N6 120.000 3.000
2PH N7 C6 N5 120.000 3.000
2PH N6 C6 N5 120.000 3.000
2PH C6 N6 HN62 120.000 3.000
2PH C6 N6 HN61 120.000 3.000
2PH HN62 N6 HN61 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
2PH var_1 O6P P2 O3P P1 -59.955 20.000 1
2PH var_2 P2 O3P P1 O4 -179.984 20.000 1
2PH var_3 O3P P1 O4 C11 179.938 20.000 1
2PH var_4 P1 O4 C11 C2 179.983 20.000 1
2PH var_5 O4 C11 C2 C3 -179.989 20.000 2
2PH CONST_1 C11 C2 C3 N4 150.000 0.000 0
2PH CONST_2 C2 C3 N4 C10 30.000 0.000 0
2PH CONST_3 C3 N4 C10 C9 -30.000 0.000 0
2PH CONST_4 N4 C10 N5 C6 180.000 0.000 0
2PH CONST_5 C10 N5 C6 N7 0.000 0.000 0
2PH CONST_6 N4 C10 C9 C8 180.000 0.000 0
2PH CONST_7 C10 C9 N1 C2 0.000 0.000 0
2PH CONST_8 C9 N1 C2 C11 180.000 0.000 0
2PH CONST_9 C10 C9 C8 N7 0.000 0.000 0
2PH CONST_10 C9 C8 N7 C6 0.000 0.000 0
2PH CONST_11 C8 N7 C6 N6 180.000 0.000 0
2PH CONST_12 N7 C6 N6 HN61 179.776 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
2PH plan-1 N1 0.020
2PH plan-1 C2 0.020
2PH plan-1 C9 0.020
2PH plan-1 C3 0.020
2PH plan-1 N4 0.020
2PH plan-1 C11 0.020
2PH plan-1 C10 0.020
2PH plan-1 HN4 0.020
2PH plan-1 N5 0.020
2PH plan-1 C6 0.020
2PH plan-1 N7 0.020
2PH plan-1 C8 0.020
2PH plan-1 N6 0.020
2PH plan-1 HN7 0.020
2PH plan-1 O8 0.020
2PH plan-1 HN62 0.020
2PH plan-1 HN61 0.020
2PH plan-2 N6 0.020
2PH plan-2 C6 0.020
2PH plan-2 HN61 0.020
2PH plan-2 HN62 0.020
# ------------------------------------------------------
|
