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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
MPX MPX '4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]C' non-polymer 40 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPX
#
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
MPX O13 O OS 0.000 0.000 0.000 0.000
MPX S7 S ST 0.000 -1.045 0.455 0.847
MPX O14 O OS 0.000 -1.121 0.237 2.249
MPX N15 N NH2 0.000 -1.107 2.097 0.643
MPX H152 H H 0.000 -0.344 2.692 0.960
MPX H151 H H 0.000 -1.911 2.537 0.198
MPX C1 C CR6 0.000 -2.531 -0.216 0.178
MPX C6 C CR16 0.000 -2.581 -0.591 -1.151
MPX H6 H H 0.000 -1.707 -0.472 -1.780
MPX C5 C CR16 0.000 -3.743 -1.117 -1.679
MPX H5 H H 0.000 -3.781 -1.411 -2.721
MPX C4 C CR6 0.000 -4.864 -1.269 -0.872
MPX C3 C CR16 0.000 -4.812 -0.886 0.462
MPX H3 H H 0.000 -5.687 -0.995 1.092
MPX C2 C CR16 0.000 -3.644 -0.366 0.984
MPX H2 H H 0.000 -3.600 -0.076 2.027
MPX N10 N NH1 0.000 -6.043 -1.802 -1.403
MPX H10 H H 0.000 -6.101 -2.019 -2.388
MPX C16 C C 0.000 -7.103 -2.027 -0.601
MPX S25 S S1 0.000 -7.459 -3.619 -0.080
MPX N17 N NH1 0.000 -7.881 -1.000 -0.208
MPX H17 H H 0.000 -8.624 -1.155 0.458
MPX N18 N NT 0.000 -7.664 0.252 -0.710
MPX C19 C CH2 0.000 -8.902 0.654 -1.388
MPX H191 H H 0.000 -9.739 0.573 -0.691
MPX H192 H H 0.000 -9.077 -0.004 -2.242
MPX C20 C CH2 0.000 -8.777 2.099 -1.873
MPX H201 H H 0.000 -9.679 2.375 -2.424
MPX H202 H H 0.000 -7.909 2.187 -2.530
MPX N21 N NT 0.000 -8.613 2.994 -0.720
MPX C24 C CH3 0.000 -8.380 4.340 -1.261
MPX H243 H H 0.000 -9.250 4.675 -1.763
MPX H242 H H 0.000 -8.152 5.004 -0.469
MPX H241 H H 0.000 -7.569 4.311 -1.942
MPX C22 C CH2 0.000 -7.375 2.592 -0.042
MPX H221 H H 0.000 -7.200 3.250 0.812
MPX H222 H H 0.000 -6.538 2.672 -0.739
MPX C23 C CH2 0.000 -7.501 1.147 0.442
MPX H232 H H 0.000 -8.369 1.059 1.099
MPX H231 H H 0.000 -6.600 0.870 0.994
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
MPX O13 n/a S7 START
MPX S7 O13 C1 .
MPX O14 S7 . .
MPX N15 S7 H151 .
MPX H152 N15 . .
MPX H151 N15 . .
MPX C1 S7 C6 .
MPX C6 C1 C5 .
MPX H6 C6 . .
MPX C5 C6 C4 .
MPX H5 C5 . .
MPX C4 C5 N10 .
MPX C3 C4 C2 .
MPX H3 C3 . .
MPX C2 C3 H2 .
MPX H2 C2 . .
MPX N10 C4 C16 .
MPX H10 N10 . .
MPX C16 N10 N17 .
MPX S25 C16 . .
MPX N17 C16 N18 .
MPX H17 N17 . .
MPX N18 N17 C19 .
MPX C19 N18 C20 .
MPX H191 C19 . .
MPX H192 C19 . .
MPX C20 C19 N21 .
MPX H201 C20 . .
MPX H202 C20 . .
MPX N21 C20 C22 .
MPX C24 N21 H241 .
MPX H243 C24 . .
MPX H242 C24 . .
MPX H241 C24 . .
MPX C22 N21 C23 .
MPX H221 C22 . .
MPX H222 C22 . .
MPX C23 C22 H231 .
MPX H232 C23 . .
MPX H231 C23 . END
MPX C1 C2 . ADD
MPX N18 C23 . 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
MPX C1 C2 single 1.390 0.020
MPX C6 C1 double 1.390 0.020
MPX C1 S7 single 1.595 0.020
MPX C2 C3 double 1.390 0.020
MPX H2 C2 single 1.083 0.020
MPX C3 C4 single 1.390 0.020
MPX H3 C3 single 1.083 0.020
MPX C4 C5 double 1.390 0.020
MPX N10 C4 single 1.350 0.020
MPX C5 C6 single 1.390 0.020
MPX H5 C5 single 1.083 0.020
MPX H6 C6 single 1.083 0.020
MPX C16 N10 single 1.330 0.020
MPX H10 N10 single 1.010 0.020
MPX S25 C16 double 1.565 0.020
MPX N17 C16 single 1.330 0.020
MPX N18 N17 single 1.410 0.020
MPX H17 N17 single 1.010 0.020
MPX N18 C23 single 1.469 0.020
MPX C19 N18 single 1.469 0.020
MPX C23 C22 single 1.524 0.020
MPX H231 C23 single 1.092 0.020
MPX H232 C23 single 1.092 0.020
MPX C22 N21 single 1.469 0.020
MPX H221 C22 single 1.092 0.020
MPX H222 C22 single 1.092 0.020
MPX C24 N21 single 1.469 0.020
MPX N21 C20 single 1.469 0.020
MPX H241 C24 single 1.059 0.020
MPX H242 C24 single 1.059 0.020
MPX H243 C24 single 1.059 0.020
MPX C20 C19 single 1.524 0.020
MPX H201 C20 single 1.092 0.020
MPX H202 C20 single 1.092 0.020
MPX H191 C19 single 1.092 0.020
MPX H192 C19 single 1.092 0.020
MPX N15 S7 single 1.600 0.020
MPX O14 S7 double 1.436 0.020
MPX S7 O13 double 1.436 0.020
MPX H151 N15 single 1.010 0.020
MPX H152 N15 single 1.010 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
MPX O13 S7 O14 109.500 3.000
MPX O13 S7 N15 109.500 3.000
MPX O13 S7 C1 109.500 3.000
MPX O14 S7 N15 109.500 3.000
MPX O14 S7 C1 109.500 3.000
MPX N15 S7 C1 109.500 3.000
MPX S7 N15 H152 120.000 3.000
MPX S7 N15 H151 120.000 3.000
MPX H152 N15 H151 120.000 3.000
MPX S7 C1 C6 120.000 3.000
MPX S7 C1 C2 120.000 3.000
MPX C6 C1 C2 120.000 3.000
MPX C1 C6 H6 120.000 3.000
MPX C1 C6 C5 120.000 3.000
MPX H6 C6 C5 120.000 3.000
MPX C6 C5 H5 120.000 3.000
MPX C6 C5 C4 120.000 3.000
MPX H5 C5 C4 120.000 3.000
MPX C5 C4 C3 120.000 3.000
MPX C5 C4 N10 120.000 3.000
MPX C3 C4 N10 120.000 3.000
MPX C4 C3 H3 120.000 3.000
MPX C4 C3 C2 120.000 3.000
MPX H3 C3 C2 120.000 3.000
MPX C3 C2 H2 120.000 3.000
MPX C3 C2 C1 120.000 3.000
MPX H2 C2 C1 120.000 3.000
MPX C4 N10 H10 120.000 3.000
MPX C4 N10 C16 120.000 3.000
MPX H10 N10 C16 120.000 3.000
MPX N10 C16 S25 120.000 3.000
MPX N10 C16 N17 120.000 3.000
MPX S25 C16 N17 120.000 3.000
MPX C16 N17 H17 120.000 3.000
MPX C16 N17 N18 120.000 3.000
MPX H17 N17 N18 120.000 3.000
MPX N17 N18 C19 109.500 3.000
MPX N17 N18 C23 109.500 3.000
MPX C19 N18 C23 109.470 3.000
MPX N18 C19 H191 109.470 3.000
MPX N18 C19 H192 109.470 3.000
MPX N18 C19 C20 109.470 3.000
MPX H191 C19 H192 107.900 3.000
MPX H191 C19 C20 109.470 3.000
MPX H192 C19 C20 109.470 3.000
MPX C19 C20 H201 109.470 3.000
MPX C19 C20 H202 109.470 3.000
MPX C19 C20 N21 109.470 3.000
MPX H201 C20 H202 107.900 3.000
MPX H201 C20 N21 109.470 3.000
MPX H202 C20 N21 109.470 3.000
MPX C20 N21 C24 109.470 3.000
MPX C20 N21 C22 109.470 3.000
MPX C24 N21 C22 109.470 3.000
MPX N21 C24 H243 109.470 3.000
MPX N21 C24 H242 109.470 3.000
MPX N21 C24 H241 109.470 3.000
MPX H243 C24 H242 109.470 3.000
MPX H243 C24 H241 109.470 3.000
MPX H242 C24 H241 109.470 3.000
MPX N21 C22 H221 109.470 3.000
MPX N21 C22 H222 109.470 3.000
MPX N21 C22 C23 109.470 3.000
MPX H221 C22 H222 107.900 3.000
MPX H221 C22 C23 109.470 3.000
MPX H222 C22 C23 109.470 3.000
MPX C22 C23 H232 109.470 3.000
MPX C22 C23 H231 109.470 3.000
MPX C22 C23 N18 109.470 3.000
MPX H232 C23 H231 107.900 3.000
MPX H232 C23 N18 109.470 3.000
MPX H231 C23 N18 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
MPX var_1 O13 S7 N15 H151 112.653 20.000 1
MPX var_2 O13 S7 C1 C6 -22.665 20.000 1
MPX CONST_1 S7 C1 C2 C3 180.000 0.000 0
MPX CONST_2 S7 C1 C6 C5 180.000 0.000 0
MPX CONST_3 C1 C6 C5 C4 0.000 0.000 0
MPX CONST_4 C6 C5 C4 N10 180.000 0.000 0
MPX CONST_5 C5 C4 C3 C2 0.000 0.000 0
MPX CONST_6 C4 C3 C2 C1 0.000 0.000 0
MPX var_3 C5 C4 N10 C16 175.830 20.000 1
MPX CONST_7 C4 N10 C16 N17 0.000 0.000 0
MPX CONST_8 N10 C16 N17 N18 0.000 0.000 0
MPX var_4 C16 N17 N18 C19 120.239 20.000 1
MPX var_5 N17 N18 C23 C22 180.000 20.000 1
MPX var_6 N17 N18 C19 C20 180.000 20.000 1
MPX var_7 N18 C19 C20 N21 -60.000 20.000 3
MPX var_8 C19 C20 N21 C22 60.000 20.000 1
MPX var_9 C20 N21 C24 H241 -53.959 20.000 1
MPX var_10 C20 N21 C22 C23 -60.000 20.000 1
MPX var_11 N21 C22 C23 N18 60.000 20.000 3
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
MPX chir_01 N18 N17 C23 C19 positiv
MPX chir_02 N21 C22 C24 C20 negativ
MPX chir_03 S7 C1 N15 O14 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
MPX plan-1 C1 0.020
MPX plan-1 C2 0.020
MPX plan-1 C6 0.020
MPX plan-1 S7 0.020
MPX plan-1 C3 0.020
MPX plan-1 C4 0.020
MPX plan-1 C5 0.020
MPX plan-1 H2 0.020
MPX plan-1 H3 0.020
MPX plan-1 N10 0.020
MPX plan-1 H5 0.020
MPX plan-1 H6 0.020
MPX plan-1 H10 0.020
MPX plan-2 N10 0.020
MPX plan-2 C4 0.020
MPX plan-2 C16 0.020
MPX plan-2 H10 0.020
MPX plan-3 C16 0.020
MPX plan-3 N10 0.020
MPX plan-3 S25 0.020
MPX plan-3 N17 0.020
MPX plan-3 H10 0.020
MPX plan-3 H17 0.020
MPX plan-4 N17 0.020
MPX plan-4 C16 0.020
MPX plan-4 N18 0.020
MPX plan-4 H17 0.020
MPX plan-5 N15 0.020
MPX plan-5 S7 0.020
MPX plan-5 H151 0.020
MPX plan-5 H152 0.020
# ------------------------------------------------------
|
