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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
MPH MPH '(1-AMINO-3-METHYLSULFANYL-PROPYL)-PH' non-polymer 22 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPH
#
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
MPH O1 O O 0.000 0.000 0.000 0.000
MPH P P P 0.000 -0.857 1.199 0.127
MPH O2 O OH1 0.000 -0.156 2.441 -0.621
MPH HO2 H H 0.000 0.716 2.746 -0.337
MPH O3 O OH1 0.000 -1.057 1.554 1.684
MPH HO3 H H 0.000 -1.595 2.315 1.942
MPH CA C CH1 0.000 -2.480 0.868 -0.633
MPH HA H H 0.000 -3.117 1.759 -0.539
MPH N N NH2 0.000 -2.297 0.544 -2.055
MPH HN2 H H 0.000 -1.383 0.623 -2.485
MPH H H H 0.000 -3.085 0.240 -2.616
MPH CB C CH2 0.000 -3.144 -0.312 0.077
MPH HB1 H H 0.000 -2.511 -1.197 -0.018
MPH HB2 H H 0.000 -4.116 -0.511 -0.380
MPH CG C CH2 0.000 -3.334 0.025 1.557
MPH HG1 H H 0.000 -3.965 0.911 1.649
MPH HG2 H H 0.000 -2.361 0.224 2.012
MPH SD S S2 0.000 -4.123 -1.373 2.400
MPH CE C CH3 0.000 -4.221 -0.712 4.086
MPH HE3 H H 0.000 -3.246 -0.491 4.446
MPH HE2 H H 0.000 -4.802 0.177 4.095
MPH HE1 H H 0.000 -4.672 -1.426 4.730
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
MPH O1 n/a P START
MPH P O1 CA .
MPH O2 P HO2 .
MPH HO2 O2 . .
MPH O3 P HO3 .
MPH HO3 O3 . .
MPH CA P CB .
MPH HA CA . .
MPH N CA H .
MPH HN2 N . .
MPH H N . .
MPH CB CA CG .
MPH HB1 CB . .
MPH HB2 CB . .
MPH CG CB SD .
MPH HG1 CG . .
MPH HG2 CG . .
MPH SD CG CE .
MPH CE SD HE1 .
MPH HE3 CE . .
MPH HE2 CE . .
MPH HE1 CE . END
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
MPH N CA single 1.450 0.020
MPH H N single 1.010 0.020
MPH HN2 N single 1.010 0.020
MPH CB CA single 1.524 0.020
MPH CA P single 1.815 0.020
MPH HA CA single 1.099 0.020
MPH CG CB single 1.524 0.020
MPH HB1 CB single 1.092 0.020
MPH HB2 CB single 1.092 0.020
MPH SD CG single 1.762 0.020
MPH HG1 CG single 1.092 0.020
MPH HG2 CG single 1.092 0.020
MPH CE SD single 1.762 0.020
MPH HE1 CE single 1.059 0.020
MPH HE2 CE single 1.059 0.020
MPH HE3 CE single 1.059 0.020
MPH P O1 double 1.480 0.020
MPH O2 P single 1.610 0.020
MPH HO2 O2 single 0.967 0.020
MPH O3 P single 1.610 0.020
MPH HO3 O3 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
MPH O1 P O2 109.500 3.000
MPH O1 P O3 109.500 3.000
MPH O1 P CA 109.500 3.000
MPH O2 P O3 109.500 3.000
MPH O2 P CA 109.500 3.000
MPH O3 P CA 109.500 3.000
MPH P O2 HO2 120.000 3.000
MPH P O3 HO3 120.000 3.000
MPH P CA HA 109.500 3.000
MPH P CA N 109.500 3.000
MPH P CA CB 109.500 3.000
MPH HA CA N 109.470 3.000
MPH HA CA CB 108.340 3.000
MPH N CA CB 109.470 3.000
MPH CA N HN2 120.000 3.000
MPH CA N H 120.000 3.000
MPH HN2 N H 120.000 3.000
MPH CA CB HB1 109.470 3.000
MPH CA CB HB2 109.470 3.000
MPH CA CB CG 111.000 3.000
MPH HB1 CB HB2 107.900 3.000
MPH HB1 CB CG 109.470 3.000
MPH HB2 CB CG 109.470 3.000
MPH CB CG HG1 109.470 3.000
MPH CB CG HG2 109.470 3.000
MPH CB CG SD 109.500 3.000
MPH HG1 CG HG2 107.900 3.000
MPH HG1 CG SD 109.500 3.000
MPH HG2 CG SD 109.500 3.000
MPH CG SD CE 100.063 3.000
MPH SD CE HE3 109.500 3.000
MPH SD CE HE2 109.500 3.000
MPH SD CE HE1 109.500 3.000
MPH HE3 CE HE2 109.470 3.000
MPH HE3 CE HE1 109.470 3.000
MPH HE2 CE HE1 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
MPH var_1 O1 P O2 HO2 -60.026 20.000 1
MPH var_2 O1 P O3 HO3 179.959 20.000 1
MPH var_3 O1 P CA CB 59.957 20.000 1
MPH var_4 P CA N H 173.775 20.000 1
MPH var_5 P CA CB CG 60.025 20.000 3
MPH var_6 CA CB CG SD 179.943 20.000 3
MPH var_7 CB CG SD CE 179.985 20.000 1
MPH var_8 CG SD CE HE1 179.981 20.000 1
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
MPH chir_01 CA N CB P 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
MPH plan-1 N 0.020
MPH plan-1 CA 0.000
MPH plan-1 H 0.000
MPH plan-1 HN2 0.000
# ------------------------------------------------------
|
