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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
PH2 PH2 '2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-' non-polymer 23 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PH2
#
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
PH2 O8 O O 0.000 0.000 0.000 0.000
PH2 C8 C CR6 0.000 -0.943 0.003 -0.773
PH2 N7 N NR16 0.000 -0.744 -0.007 -2.110
PH2 HN7 H H 0.000 0.225 -0.019 -2.487
PH2 C6 C CR6 0.000 -1.802 -0.001 -2.964
PH2 N6 N NH2 0.000 -1.568 -0.009 -4.314
PH2 HN62 H H 0.000 -0.618 -0.016 -4.667
PH2 HN61 H H 0.000 -2.342 -0.009 -4.966
PH2 C9 C CR66 0.000 -2.270 0.009 -0.294
PH2 N1 N NRD6 0.000 -2.544 0.003 1.040
PH2 C10 C CR66 0.000 -3.316 0.021 -1.226
PH2 N5 N NRD6 0.000 -3.047 0.011 -2.529
PH2 N4 N NR16 0.000 -4.613 0.053 -0.752
PH2 HN4 H H 0.000 -5.379 0.493 -1.302
PH2 C3 C CH2 0.000 -4.868 -0.560 0.561
PH2 H31 H H 0.000 -4.952 -1.644 0.449
PH2 H32 H H 0.000 -5.799 -0.166 0.975
PH2 C2 C CR6 0.000 -3.726 -0.235 1.488
PH2 C11 C CH2 0.000 -3.974 -0.188 2.974
PH2 H111 H H 0.000 -4.332 -1.163 3.313
PH2 H112 H H 0.000 -4.727 0.571 3.192
PH2 O4 O OH1 0.000 -2.759 0.136 3.650
PH2 HO4 H H 0.000 -2.919 0.165 4.602
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
PH2 O8 n/a C8 START
PH2 C8 O8 C9 .
PH2 N7 C8 C6 .
PH2 HN7 N7 . .
PH2 C6 N7 N6 .
PH2 N6 C6 HN61 .
PH2 HN62 N6 . .
PH2 HN61 N6 . .
PH2 C9 C8 C10 .
PH2 N1 C9 . .
PH2 C10 C9 N4 .
PH2 N5 C10 . .
PH2 N4 C10 C3 .
PH2 HN4 N4 . .
PH2 C3 N4 C2 .
PH2 H31 C3 . .
PH2 H32 C3 . .
PH2 C2 C3 C11 .
PH2 C11 C2 O4 .
PH2 H111 C11 . .
PH2 H112 C11 . .
PH2 O4 C11 HO4 .
PH2 HO4 O4 . END
PH2 N1 C2 . ADD
PH2 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
PH2 N1 C2 double 1.350 0.020
PH2 N1 C9 single 1.350 0.020
PH2 C2 C3 single 1.511 0.020
PH2 C11 C2 single 1.511 0.020
PH2 C3 N4 single 1.462 0.020
PH2 H31 C3 single 1.092 0.020
PH2 H32 C3 single 1.092 0.020
PH2 N4 C10 single 1.337 0.020
PH2 HN4 N4 single 1.040 0.020
PH2 N5 C6 double 1.350 0.020
PH2 N5 C10 single 1.350 0.020
PH2 N6 C6 single 1.355 0.020
PH2 C6 N7 single 1.337 0.020
PH2 HN61 N6 single 1.010 0.020
PH2 HN62 N6 single 1.010 0.020
PH2 N7 C8 single 1.337 0.020
PH2 HN7 N7 single 1.040 0.020
PH2 C8 O8 double 1.250 0.020
PH2 C9 C8 single 1.490 0.020
PH2 C10 C9 double 1.490 0.020
PH2 O4 C11 single 1.432 0.020
PH2 H111 C11 single 1.092 0.020
PH2 H112 C11 single 1.092 0.020
PH2 HO4 O4 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
PH2 O8 C8 N7 120.000 3.000
PH2 O8 C8 C9 120.000 3.000
PH2 N7 C8 C9 120.000 3.000
PH2 C8 N7 HN7 120.000 3.000
PH2 C8 N7 C6 120.000 3.000
PH2 HN7 N7 C6 120.000 3.000
PH2 N7 C6 N6 120.000 3.000
PH2 N7 C6 N5 120.000 3.000
PH2 N6 C6 N5 120.000 3.000
PH2 C6 N6 HN62 120.000 3.000
PH2 C6 N6 HN61 120.000 3.000
PH2 HN62 N6 HN61 120.000 3.000
PH2 C8 C9 N1 120.000 3.000
PH2 C8 C9 C10 120.000 3.000
PH2 N1 C9 C10 120.000 3.000
PH2 C9 N1 C2 120.000 3.000
PH2 C9 C10 N5 120.000 3.000
PH2 C9 C10 N4 120.000 3.000
PH2 N5 C10 N4 120.000 3.000
PH2 C10 N5 C6 120.000 3.000
PH2 C10 N4 HN4 120.000 3.000
PH2 C10 N4 C3 120.000 3.000
PH2 HN4 N4 C3 120.000 3.000
PH2 N4 C3 H31 109.500 3.000
PH2 N4 C3 H32 109.500 3.000
PH2 N4 C3 C2 109.500 3.000
PH2 H31 C3 H32 107.900 3.000
PH2 H31 C3 C2 109.470 3.000
PH2 H32 C3 C2 109.470 3.000
PH2 C3 C2 C11 120.000 3.000
PH2 C3 C2 N1 120.000 3.000
PH2 C11 C2 N1 120.000 3.000
PH2 C2 C11 H111 109.470 3.000
PH2 C2 C11 H112 109.470 3.000
PH2 C2 C11 O4 109.500 3.000
PH2 H111 C11 H112 107.900 3.000
PH2 H111 C11 O4 109.470 3.000
PH2 H112 C11 O4 109.470 3.000
PH2 C11 O4 HO4 109.470 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
PH2 CONST_1 O8 C8 N7 C6 180.000 0.000 0
PH2 CONST_2 C8 N7 C6 N6 180.000 0.000 0
PH2 CONST_3 N7 C6 N6 HN61 179.701 0.000 0
PH2 CONST_4 O8 C8 C9 C10 180.000 0.000 0
PH2 CONST_5 C8 C9 N1 C2 180.000 0.000 0
PH2 CONST_6 C9 N1 C2 C3 0.000 0.000 0
PH2 CONST_7 C8 C9 C10 N4 180.000 0.000 0
PH2 CONST_8 C9 C10 N5 C6 0.000 0.000 0
PH2 CONST_9 C10 N5 C6 N7 0.000 0.000 0
PH2 CONST_10 C9 C10 N4 C3 -30.000 0.000 0
PH2 CONST_11 C10 N4 C3 C2 30.000 0.000 0
PH2 CONST_12 N4 C3 C2 C11 150.000 0.000 0
PH2 var_1 C3 C2 C11 O4 -179.995 20.000 2
PH2 var_2 C2 C11 O4 HO4 -179.988 20.000 1
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
PH2 plan-1 N1 0.020
PH2 plan-1 C2 0.020
PH2 plan-1 C9 0.020
PH2 plan-1 C3 0.020
PH2 plan-1 N4 0.020
PH2 plan-1 C11 0.020
PH2 plan-1 C10 0.020
PH2 plan-1 HN4 0.020
PH2 plan-1 N5 0.020
PH2 plan-1 C6 0.020
PH2 plan-1 N7 0.020
PH2 plan-1 C8 0.020
PH2 plan-1 N6 0.020
PH2 plan-1 HN7 0.020
PH2 plan-1 O8 0.020
PH2 plan-1 HN62 0.020
PH2 plan-1 HN61 0.020
PH2 plan-2 N6 0.020
PH2 plan-2 C6 0.020
PH2 plan-2 HN61 0.020
PH2 plan-2 HN62 0.020
# ------------------------------------------------------
|
