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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
P2H P2H '1-(2-hydroxy-2,2-diphosphonoethyl)-3' non-polymer 39 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P2H
#
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
P2H O17 O O 0.000 0.000 0.000 0.000
P2H P14 P P 0.000 -1.070 0.256 0.989
P2H O15 O OH1 0.000 -0.956 1.770 1.525
P2H H151 H H 0.000 -1.626 2.122 2.126
P2H O16 O OH1 0.000 -0.913 -0.763 2.226
P2H H16 H H 0.000 -0.102 -0.762 2.753
P2H C8 C CT 0.000 -2.697 0.011 0.203
P2H O13 O OH1 0.000 -2.792 0.835 -0.961
P2H HO13 H H 0.000 -3.654 0.705 -1.378
P2H P9 P P 0.000 -2.883 -1.739 -0.275
P2H O12 O O 0.000 -2.784 -2.592 0.930
P2H O11 O OH1 0.000 -1.719 -2.138 -1.312
P2H H141 H H 0.000 -1.644 -1.673 -2.157
P2H O10 O OH1 0.000 -4.319 -1.955 -0.970
P2H H131 H H 0.000 -4.577 -2.833 -1.283
P2H C7 C CH2 0.000 -3.803 0.391 1.190
P2H H7 H H 0.000 -3.632 1.406 1.553
P2H H7A H H 0.000 -3.792 -0.303 2.033
P2H N12 N NR6 1.000 -5.102 0.323 0.516
P2H C17 C CR16 0.000 -5.504 1.350 -0.205
P2H H17 H H 0.000 -4.875 2.227 -0.286
P2H C16 C CR6 0.000 -6.731 1.317 -0.863
P2H C15 C CR16 0.000 -7.535 0.180 -0.738
P2H H15 H H 0.000 -8.496 0.123 -1.234
P2H C14 C CR16 0.000 -7.072 -0.870 0.034
P2H H14 H H 0.000 -7.668 -1.767 0.154
P2H C13 C CR16 0.000 -5.839 -0.763 0.653
P2H H13 H H 0.000 -5.473 -1.583 1.258
P2H C18 C CR6 0.000 -7.180 2.472 -1.680
P2H C23 C CR16 0.000 -6.374 3.603 -1.794
P2H H23 H H 0.000 -5.420 3.643 -1.284
P2H C22 C CR16 0.000 -6.794 4.672 -2.560
P2H H22 H H 0.000 -6.165 5.548 -2.656
P2H C21 C CR16 0.000 -8.017 4.626 -3.204
P2H H21 H H 0.000 -8.345 5.469 -3.801
P2H C20 C CR16 0.000 -8.824 3.508 -3.089
P2H H20 H H 0.000 -9.780 3.478 -3.595
P2H C19 C CR16 0.000 -8.411 2.431 -2.330
P2H H19 H H 0.000 -9.044 1.557 -2.241
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
P2H O17 n/a P14 START
P2H P14 O17 C8 .
P2H O15 P14 H151 .
P2H H151 O15 . .
P2H O16 P14 H16 .
P2H H16 O16 . .
P2H C8 P14 C7 .
P2H O13 C8 HO13 .
P2H HO13 O13 . .
P2H P9 C8 O10 .
P2H O12 P9 . .
P2H O11 P9 H141 .
P2H H141 O11 . .
P2H O10 P9 H131 .
P2H H131 O10 . .
P2H C7 C8 N12 .
P2H H7 C7 . .
P2H H7A C7 . .
P2H N12 C7 C17 .
P2H C17 N12 C16 .
P2H H17 C17 . .
P2H C16 C17 C18 .
P2H C15 C16 C14 .
P2H H15 C15 . .
P2H C14 C15 C13 .
P2H H14 C14 . .
P2H C13 C14 H13 .
P2H H13 C13 . .
P2H C18 C16 C23 .
P2H C23 C18 C22 .
P2H H23 C23 . .
P2H C22 C23 C21 .
P2H H22 C22 . .
P2H C21 C22 C20 .
P2H H21 C21 . .
P2H C20 C21 C19 .
P2H H20 C20 . .
P2H C19 C20 H19 .
P2H H19 C19 . END
P2H N12 C13 . ADD
P2H C18 C19 . 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
P2H C7 C8 single 1.524 0.020
P2H N12 C7 single 1.465 0.020
P2H H7 C7 single 1.092 0.020
P2H H7A C7 single 1.092 0.020
P2H P9 C8 single 1.812 0.020
P2H O13 C8 single 1.432 0.020
P2H C8 P14 single 1.812 0.020
P2H O10 P9 single 1.610 0.020
P2H O11 P9 single 1.610 0.020
P2H O12 P9 double 1.480 0.020
P2H N12 C13 double 1.337 0.020
P2H C17 N12 single 1.337 0.020
P2H C13 C14 single 1.390 0.020
P2H H13 C13 single 1.083 0.020
P2H HO13 O13 single 0.967 0.020
P2H C14 C15 double 1.390 0.020
P2H H14 C14 single 1.083 0.020
P2H O15 P14 single 1.610 0.020
P2H O16 P14 single 1.610 0.020
P2H P14 O17 double 1.480 0.020
P2H C15 C16 single 1.390 0.020
P2H H15 C15 single 1.083 0.020
P2H C16 C17 double 1.390 0.020
P2H C18 C16 single 1.487 0.020
P2H H17 C17 single 1.083 0.020
P2H C18 C19 double 1.390 0.020
P2H C23 C18 single 1.390 0.020
P2H C19 C20 single 1.390 0.020
P2H H19 C19 single 1.083 0.020
P2H C20 C21 double 1.390 0.020
P2H H20 C20 single 1.083 0.020
P2H C21 C22 single 1.390 0.020
P2H H21 C21 single 1.083 0.020
P2H C22 C23 double 1.390 0.020
P2H H22 C22 single 1.083 0.020
P2H H23 C23 single 1.083 0.020
P2H H131 O10 single 0.967 0.020
P2H H141 O11 single 0.967 0.020
P2H H151 O15 single 0.967 0.020
P2H H16 O16 single 0.967 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
P2H O17 P14 O15 109.500 3.000
P2H O17 P14 O16 109.500 3.000
P2H O17 P14 C8 109.500 3.000
P2H O15 P14 O16 109.500 3.000
P2H O15 P14 C8 109.500 3.000
P2H O16 P14 C8 109.500 3.000
P2H P14 O15 H151 120.000 3.000
P2H P14 O16 H16 120.000 3.000
P2H P14 C8 O13 109.500 3.000
P2H P14 C8 P9 109.500 3.000
P2H P14 C8 C7 109.500 3.000
P2H O13 C8 P9 109.500 3.000
P2H O13 C8 C7 109.470 3.000
P2H P9 C8 C7 109.500 3.000
P2H C8 O13 HO13 109.470 3.000
P2H C8 P9 O12 109.500 3.000
P2H C8 P9 O11 109.500 3.000
P2H C8 P9 O10 109.500 3.000
P2H O12 P9 O11 109.500 3.000
P2H O12 P9 O10 109.500 3.000
P2H O11 P9 O10 109.500 3.000
P2H P9 O11 H141 120.000 3.000
P2H P9 O10 H131 120.000 3.000
P2H C8 C7 H7 109.470 3.000
P2H C8 C7 H7A 109.470 3.000
P2H C8 C7 N12 109.500 3.000
P2H H7 C7 H7A 107.900 3.000
P2H H7 C7 N12 109.470 3.000
P2H H7A C7 N12 109.470 3.000
P2H C7 N12 C17 120.000 3.000
P2H C7 N12 C13 120.000 3.000
P2H C17 N12 C13 120.000 3.000
P2H N12 C17 H17 120.000 3.000
P2H N12 C17 C16 120.000 3.000
P2H H17 C17 C16 120.000 3.000
P2H C17 C16 C15 120.000 3.000
P2H C17 C16 C18 120.000 3.000
P2H C15 C16 C18 120.000 3.000
P2H C16 C15 H15 120.000 3.000
P2H C16 C15 C14 120.000 3.000
P2H H15 C15 C14 120.000 3.000
P2H C15 C14 H14 120.000 3.000
P2H C15 C14 C13 120.000 3.000
P2H H14 C14 C13 120.000 3.000
P2H C14 C13 H13 120.000 3.000
P2H C14 C13 N12 120.000 3.000
P2H H13 C13 N12 120.000 3.000
P2H C16 C18 C23 120.000 3.000
P2H C16 C18 C19 120.000 3.000
P2H C23 C18 C19 120.000 3.000
P2H C18 C23 H23 120.000 3.000
P2H C18 C23 C22 120.000 3.000
P2H H23 C23 C22 120.000 3.000
P2H C23 C22 H22 120.000 3.000
P2H C23 C22 C21 120.000 3.000
P2H H22 C22 C21 120.000 3.000
P2H C22 C21 H21 120.000 3.000
P2H C22 C21 C20 120.000 3.000
P2H H21 C21 C20 120.000 3.000
P2H C21 C20 H20 120.000 3.000
P2H C21 C20 C19 120.000 3.000
P2H H20 C20 C19 120.000 3.000
P2H C20 C19 H19 120.000 3.000
P2H C20 C19 C18 120.000 3.000
P2H H19 C19 C18 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
P2H var_1 O17 P14 O15 H151 175.047 20.000 1
P2H var_2 O17 P14 O16 H16 59.984 20.000 1
P2H var_3 O17 P14 C8 C7 -175.190 20.000 1
P2H var_4 P14 C8 O13 HO13 179.997 20.000 1
P2H var_5 P14 C8 P9 O10 -179.996 20.000 1
P2H var_6 C8 P9 O11 H141 -60.024 20.000 1
P2H var_7 C8 P9 O10 H131 -179.965 20.000 1
P2H var_8 P14 C8 C7 N12 174.371 20.000 1
P2H var_9 C8 C7 N12 C17 -83.019 20.000 1
P2H CONST_1 C7 N12 C13 C14 180.000 0.000 0
P2H CONST_2 C7 N12 C17 C16 180.000 0.000 0
P2H CONST_3 N12 C17 C16 C18 180.000 0.000 0
P2H CONST_4 C17 C16 C15 C14 0.000 0.000 0
P2H CONST_5 C16 C15 C14 C13 0.000 0.000 0
P2H CONST_6 C15 C14 C13 N12 0.000 0.000 0
P2H CONST_7 C17 C16 C18 C23 0.000 0.000 0
P2H CONST_8 C16 C18 C19 C20 180.000 0.000 0
P2H CONST_9 C16 C18 C23 C22 180.000 0.000 0
P2H CONST_10 C18 C23 C22 C21 0.000 0.000 0
P2H CONST_11 C23 C22 C21 C20 0.000 0.000 0
P2H CONST_12 C22 C21 C20 C19 0.000 0.000 0
P2H CONST_13 C21 C20 C19 C18 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
P2H chir_01 C8 C7 P9 O13 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
P2H plan-1 N12 0.020
P2H plan-1 C7 0.020
P2H plan-1 C13 0.020
P2H plan-1 C17 0.020
P2H plan-1 C14 0.020
P2H plan-1 C15 0.020
P2H plan-1 C16 0.020
P2H plan-1 H13 0.020
P2H plan-1 H14 0.020
P2H plan-1 H15 0.020
P2H plan-1 C18 0.020
P2H plan-1 H17 0.020
P2H plan-2 C18 0.020
P2H plan-2 C16 0.020
P2H plan-2 C19 0.020
P2H plan-2 C23 0.020
P2H plan-2 C20 0.020
P2H plan-2 C21 0.020
P2H plan-2 C22 0.020
P2H plan-2 H19 0.020
P2H plan-2 H20 0.020
P2H plan-2 H21 0.020
P2H plan-2 H22 0.020
P2H plan-2 H23 0.020
# ------------------------------------------------------
|
