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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
ZMG ZMG '(5R)-2-[(2-fluorophenyl)amino]-5-(1-' non-polymer 30 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZMG
#
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
ZMG O14 O O 0.000 0.000 0.000 0.000
ZMG C11 C C 0.000 -0.949 -0.743 -0.155
ZMG C10 C CH1 0.000 -0.804 -2.226 -0.428
ZMG H10 H H 0.000 -0.264 -2.398 -1.370
ZMG C15 C CH1 0.000 -0.104 -2.931 0.735
ZMG H15 H H 0.000 0.898 -2.503 0.872
ZMG C17 C CH3 0.000 0.017 -4.425 0.428
ZMG H317 H H 0.000 0.503 -4.913 1.233
ZMG H217 H H 0.000 -0.949 -4.839 0.295
ZMG H117 H H 0.000 0.583 -4.559 -0.458
ZMG C16 C CH3 0.000 -0.921 -2.738 2.015
ZMG H316 H H 0.000 -1.005 -1.704 2.229
ZMG H216 H H 0.000 -1.888 -3.150 1.884
ZMG H116 H H 0.000 -0.437 -3.226 2.821
ZMG S9 S S2 0.000 -2.540 -2.775 -0.568
ZMG N12 N N 0.000 -2.188 -0.336 -0.112
ZMG C8 C C 0.000 -3.202 -1.155 -0.281
ZMG N7 N NH1 0.000 -4.525 -0.819 -0.248
ZMG HN7 H H 0.000 -5.231 -1.540 -0.300
ZMG C5 C CR6 0.000 -4.904 0.524 -0.142
ZMG C6 C CR16 0.000 -3.948 1.527 -0.244
ZMG H6 H H 0.000 -2.910 1.271 -0.411
ZMG C1 C CR16 0.000 -4.323 2.851 -0.132
ZMG H1 H H 0.000 -3.576 3.633 -0.202
ZMG C4 C CR6 0.000 -6.239 0.859 0.060
ZMG F13 F F 0.000 -7.172 -0.112 0.155
ZMG C3 C CR16 0.000 -6.607 2.188 0.164
ZMG H3 H H 0.000 -7.646 2.450 0.322
ZMG C2 C CR16 0.000 -5.652 3.182 0.068
ZMG H2 H H 0.000 -5.943 4.222 0.149
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
ZMG O14 n/a C11 START
ZMG C11 O14 N12 .
ZMG C10 C11 S9 .
ZMG H10 C10 . .
ZMG C15 C10 C16 .
ZMG H15 C15 . .
ZMG C17 C15 H117 .
ZMG H317 C17 . .
ZMG H217 C17 . .
ZMG H117 C17 . .
ZMG C16 C15 H116 .
ZMG H316 C16 . .
ZMG H216 C16 . .
ZMG H116 C16 . .
ZMG S9 C10 . .
ZMG N12 C11 C8 .
ZMG C8 N12 N7 .
ZMG N7 C8 C5 .
ZMG HN7 N7 . .
ZMG C5 N7 C4 .
ZMG C6 C5 C1 .
ZMG H6 C6 . .
ZMG C1 C6 H1 .
ZMG H1 C1 . .
ZMG C4 C5 C3 .
ZMG F13 C4 . .
ZMG C3 C4 C2 .
ZMG H3 C3 . .
ZMG C2 C3 H2 .
ZMG H2 C2 . END
ZMG C1 C2 . ADD
ZMG C8 S9 . 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
ZMG C11 O14 double 1.220 0.020
ZMG C16 C15 single 1.524 0.020
ZMG N12 C11 single 1.330 0.020
ZMG C10 C11 single 1.500 0.020
ZMG C15 C10 single 1.524 0.020
ZMG C17 C15 single 1.524 0.020
ZMG C8 N12 double 1.260 0.020
ZMG S9 C10 single 1.765 0.020
ZMG N7 C8 single 1.330 0.020
ZMG C8 S9 single 1.665 0.020
ZMG C5 N7 single 1.350 0.020
ZMG F13 C4 single 1.345 0.020
ZMG C4 C5 double 1.487 0.020
ZMG C6 C5 single 1.390 0.020
ZMG C3 C4 single 1.390 0.020
ZMG C1 C6 double 1.390 0.020
ZMG C2 C3 double 1.390 0.020
ZMG C1 C2 single 1.390 0.020
ZMG H1 C1 single 1.083 0.020
ZMG H2 C2 single 1.083 0.020
ZMG H3 C3 single 1.083 0.020
ZMG H6 C6 single 1.083 0.020
ZMG HN7 N7 single 1.010 0.020
ZMG H10 C10 single 1.099 0.020
ZMG H15 C15 single 1.099 0.020
ZMG H116 C16 single 1.059 0.020
ZMG H216 C16 single 1.059 0.020
ZMG H316 C16 single 1.059 0.020
ZMG H117 C17 single 1.059 0.020
ZMG H217 C17 single 1.059 0.020
ZMG H317 C17 single 1.059 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
ZMG O14 C11 C10 120.500 3.000
ZMG O14 C11 N12 123.000 3.000
ZMG C10 C11 N12 116.500 3.000
ZMG C11 C10 H10 108.810 3.000
ZMG C11 C10 C15 109.470 3.000
ZMG C11 C10 S9 109.500 3.000
ZMG H10 C10 C15 108.340 3.000
ZMG H10 C10 S9 109.500 3.000
ZMG C15 C10 S9 109.500 3.000
ZMG C10 C15 H15 108.340 3.000
ZMG C10 C15 C17 111.000 3.000
ZMG C10 C15 C16 111.000 3.000
ZMG H15 C15 C17 108.340 3.000
ZMG H15 C15 C16 108.340 3.000
ZMG C17 C15 C16 111.000 3.000
ZMG C15 C17 H317 109.470 3.000
ZMG C15 C17 H217 109.470 3.000
ZMG C15 C17 H117 109.470 3.000
ZMG H317 C17 H217 109.470 3.000
ZMG H317 C17 H117 109.470 3.000
ZMG H217 C17 H117 109.470 3.000
ZMG C15 C16 H316 109.470 3.000
ZMG C15 C16 H216 109.470 3.000
ZMG C15 C16 H116 109.470 3.000
ZMG H316 C16 H216 109.470 3.000
ZMG H316 C16 H116 109.470 3.000
ZMG H216 C16 H116 109.470 3.000
ZMG C10 S9 C8 93.904 3.000
ZMG C11 N12 C8 120.000 3.000
ZMG N12 C8 N7 120.000 3.000
ZMG N12 C8 S9 120.000 3.000
ZMG N7 C8 S9 120.000 3.000
ZMG C8 N7 HN7 120.000 3.000
ZMG C8 N7 C5 120.000 3.000
ZMG HN7 N7 C5 120.000 3.000
ZMG N7 C5 C6 120.000 3.000
ZMG N7 C5 C4 120.000 3.000
ZMG C6 C5 C4 120.000 3.000
ZMG C5 C6 H6 120.000 3.000
ZMG C5 C6 C1 120.000 3.000
ZMG H6 C6 C1 120.000 3.000
ZMG C6 C1 H1 120.000 3.000
ZMG C6 C1 C2 120.000 3.000
ZMG H1 C1 C2 120.000 3.000
ZMG C5 C4 F13 120.000 3.000
ZMG C5 C4 C3 120.000 3.000
ZMG F13 C4 C3 120.000 3.000
ZMG C4 C3 H3 120.000 3.000
ZMG C4 C3 C2 120.000 3.000
ZMG H3 C3 C2 120.000 3.000
ZMG C3 C2 H2 120.000 3.000
ZMG C3 C2 C1 120.000 3.000
ZMG H2 C2 C1 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
ZMG var_1 O14 C11 C10 S9 180.000 20.000 3
ZMG var_2 C11 C10 C15 C16 59.629 20.000 3
ZMG var_3 C10 C15 C17 H117 59.954 20.000 3
ZMG var_4 C10 C15 C16 H116 -179.974 20.000 3
ZMG var_5 C11 C10 S9 C8 0.000 20.000 1
ZMG CONST_1 O14 C11 N12 C8 180.000 0.000 0
ZMG CONST_2 C11 N12 C8 N7 180.000 0.000 0
ZMG var_6 N12 C8 S9 C10 0.000 20.000 1
ZMG CONST_3 N12 C8 N7 C5 0.000 0.000 0
ZMG var_7 C8 N7 C5 C4 -171.962 20.000 1
ZMG CONST_4 N7 C5 C6 C1 180.000 0.000 0
ZMG CONST_5 C5 C6 C1 C2 0.000 0.000 0
ZMG CONST_6 C6 C1 C2 C3 0.000 0.000 0
ZMG CONST_7 N7 C5 C4 C3 180.000 0.000 0
ZMG CONST_8 C5 C4 C3 C2 0.000 0.000 0
ZMG CONST_9 C4 C3 C2 C1 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
ZMG chir_01 C10 S9 C11 C15 negativ
ZMG chir_02 C15 C10 C16 C17 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
ZMG plan-1 C1 0.020
ZMG plan-1 C2 0.020
ZMG plan-1 C6 0.020
ZMG plan-1 H1 0.020
ZMG plan-1 C3 0.020
ZMG plan-1 C4 0.020
ZMG plan-1 C5 0.020
ZMG plan-1 H2 0.020
ZMG plan-1 H3 0.020
ZMG plan-1 F13 0.020
ZMG plan-1 N7 0.020
ZMG plan-1 H6 0.020
ZMG plan-1 HN7 0.020
ZMG plan-2 N7 0.020
ZMG plan-2 C5 0.020
ZMG plan-2 C8 0.020
ZMG plan-2 HN7 0.020
ZMG plan-3 C8 0.020
ZMG plan-3 N7 0.020
ZMG plan-3 S9 0.020
ZMG plan-3 N12 0.020
ZMG plan-3 HN7 0.020
ZMG plan-4 C11 0.020
ZMG plan-4 C10 0.020
ZMG plan-4 N12 0.020
ZMG plan-4 O14 0.020
ZMG plan-5 N12 0.020
ZMG plan-5 C8 0.020
ZMG plan-5 C11 0.020
# ------------------------------------------------------
|
