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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
PHM PHM '(3S)-3-amino-1-chloro-4-phenylbutan-' non-polymer 25 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHM
#
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
PHM CL1 CL CL 0.000 0.000 0.000 0.000
PHM C1 C CH2 0.000 -1.701 0.497 -0.327
PHM HM2 H H 0.000 -1.761 0.959 -1.314
PHM HM3 H H 0.000 -2.021 1.216 0.430
PHM C10 C C 0.000 -2.596 -0.714 -0.282
PHM O1 O O 0.000 -2.128 -1.802 -0.052
PHM C2 C CH1 0.000 -4.077 -0.567 -0.524
PHM HA H H 0.000 -4.243 0.085 -1.394
PHM N1 N NH2 0.000 -4.664 -1.888 -0.783
PHM H2 H H 0.000 -5.349 -2.277 -0.146
PHM H H H 0.000 -4.388 -2.419 -1.601
PHM C3 C CH2 0.000 -4.736 0.051 0.710
PHM HB2 H H 0.000 -4.238 0.992 0.955
PHM HB3 H H 0.000 -4.647 -0.637 1.553
PHM C4 C CR6 0.000 -6.193 0.312 0.425
PHM C6 C CR16 0.000 -6.587 1.528 -0.103
PHM HD2 H H 0.000 -5.849 2.293 -0.311
PHM C8 C CR16 0.000 -7.923 1.766 -0.365
PHM HE2 H H 0.000 -8.232 2.719 -0.778
PHM C9 C CR16 0.000 -8.865 0.791 -0.100
PHM HZ H H 0.000 -9.911 0.977 -0.309
PHM C7 C CR16 0.000 -8.472 -0.423 0.431
PHM HE1 H H 0.000 -9.210 -1.187 0.642
PHM C5 C CR16 0.000 -7.135 -0.663 0.694
PHM HD1 H H 0.000 -6.826 -1.613 1.111
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
PHM CL1 n/a C1 START
PHM C1 CL1 C10 .
PHM HM2 C1 . .
PHM HM3 C1 . .
PHM C10 C1 C2 .
PHM O1 C10 . .
PHM C2 C10 C3 .
PHM HA C2 . .
PHM N1 C2 H .
PHM H2 N1 . .
PHM H N1 . .
PHM C3 C2 C4 .
PHM HB2 C3 . .
PHM HB3 C3 . .
PHM C4 C3 C6 .
PHM C6 C4 C8 .
PHM HD2 C6 . .
PHM C8 C6 C9 .
PHM HE2 C8 . .
PHM C9 C8 C7 .
PHM HZ C9 . .
PHM C7 C9 C5 .
PHM HE1 C7 . .
PHM C5 C7 HD1 .
PHM HD1 C5 . END
PHM C4 C5 . 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
PHM C10 C1 single 1.510 0.020
PHM C1 CL1 single 1.790 0.020
PHM HM2 C1 single 1.092 0.020
PHM HM3 C1 single 1.092 0.020
PHM N1 C2 single 1.450 0.020
PHM H N1 single 1.010 0.020
PHM H2 N1 single 1.010 0.020
PHM C3 C2 single 1.524 0.020
PHM C2 C10 single 1.500 0.020
PHM HA C2 single 1.099 0.020
PHM C4 C3 single 1.511 0.020
PHM HB2 C3 single 1.092 0.020
PHM HB3 C3 single 1.092 0.020
PHM C4 C5 double 1.390 0.020
PHM C6 C4 single 1.390 0.020
PHM C5 C7 single 1.390 0.020
PHM HD1 C5 single 1.083 0.020
PHM C8 C6 double 1.390 0.020
PHM HD2 C6 single 1.083 0.020
PHM C7 C9 double 1.390 0.020
PHM HE1 C7 single 1.083 0.020
PHM C9 C8 single 1.390 0.020
PHM HE2 C8 single 1.083 0.020
PHM HZ C9 single 1.083 0.020
PHM O1 C10 double 1.220 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
PHM CL1 C1 HM2 109.500 3.000
PHM CL1 C1 HM3 109.500 3.000
PHM CL1 C1 C10 109.500 3.000
PHM HM2 C1 HM3 107.900 3.000
PHM HM2 C1 C10 109.470 3.000
PHM HM3 C1 C10 109.470 3.000
PHM C1 C10 O1 120.500 3.000
PHM C1 C10 C2 120.000 3.000
PHM O1 C10 C2 120.500 3.000
PHM C10 C2 HA 108.810 3.000
PHM C10 C2 N1 109.470 3.000
PHM C10 C2 C3 109.470 3.000
PHM HA C2 N1 109.470 3.000
PHM HA C2 C3 108.340 3.000
PHM N1 C2 C3 109.470 3.000
PHM C2 N1 H2 120.000 3.000
PHM C2 N1 H 120.000 3.000
PHM H2 N1 H 120.000 3.000
PHM C2 C3 HB2 109.470 3.000
PHM C2 C3 HB3 109.470 3.000
PHM C2 C3 C4 109.470 3.000
PHM HB2 C3 HB3 107.900 3.000
PHM HB2 C3 C4 109.470 3.000
PHM HB3 C3 C4 109.470 3.000
PHM C3 C4 C6 120.000 3.000
PHM C3 C4 C5 120.000 3.000
PHM C6 C4 C5 120.000 3.000
PHM C4 C6 HD2 120.000 3.000
PHM C4 C6 C8 120.000 3.000
PHM HD2 C6 C8 120.000 3.000
PHM C6 C8 HE2 120.000 3.000
PHM C6 C8 C9 120.000 3.000
PHM HE2 C8 C9 120.000 3.000
PHM C8 C9 HZ 120.000 3.000
PHM C8 C9 C7 120.000 3.000
PHM HZ C9 C7 120.000 3.000
PHM C9 C7 HE1 120.000 3.000
PHM C9 C7 C5 120.000 3.000
PHM HE1 C7 C5 120.000 3.000
PHM C7 C5 HD1 120.000 3.000
PHM C7 C5 C4 120.000 3.000
PHM HD1 C5 C4 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
PHM var_1 CL1 C1 C10 C2 -179.971 20.000 3
PHM var_2 C1 C10 C2 C3 -75.028 20.000 3
PHM var_3 C10 C2 N1 H -63.990 20.000 1
PHM var_4 C10 C2 C3 C4 175.005 20.000 3
PHM var_5 C2 C3 C4 C6 -90.240 20.000 2
PHM CONST_1 C3 C4 C5 C7 180.000 0.000 0
PHM CONST_2 C3 C4 C6 C8 180.000 0.000 0
PHM CONST_3 C4 C6 C8 C9 0.000 0.000 0
PHM CONST_4 C6 C8 C9 C7 0.000 0.000 0
PHM CONST_5 C8 C9 C7 C5 0.000 0.000 0
PHM CONST_6 C9 C7 C5 C4 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
PHM chir_01 C2 N1 C3 C10 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
PHM plan-1 N1 0.020
PHM plan-1 C2 0.020
PHM plan-1 H 0.020
PHM plan-1 H2 0.020
PHM plan-2 C4 0.020
PHM plan-2 C3 0.020
PHM plan-2 C5 0.020
PHM plan-2 C6 0.020
PHM plan-2 C7 0.020
PHM plan-2 C8 0.020
PHM plan-2 C9 0.020
PHM plan-2 HD1 0.020
PHM plan-2 HD2 0.020
PHM plan-2 HE1 0.020
PHM plan-2 HE2 0.020
PHM plan-2 HZ 0.020
PHM plan-3 C10 0.020
PHM plan-3 C1 0.020
PHM plan-3 C2 0.020
PHM plan-3 O1 0.020
# ------------------------------------------------------
|
