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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
MX3 MX3 '(1-{4-[BENZYL(METHYL)AMINO]-4-OXOBUT' non-polymer 39 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MX3
#
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
MX3 O8 O OC -0.500 0.000 0.000 0.000
MX3 C13 C C 0.000 -1.174 -0.251 0.351
MX3 O7 O OC -0.500 -1.611 0.193 1.436
MX3 C12 C CH2 0.000 -2.062 -1.088 -0.534
MX3 H121 H H 0.000 -1.610 -2.072 -0.675
MX3 H122 H H 0.000 -2.174 -0.598 -1.503
MX3 N2 N N 0.000 -3.376 -1.237 0.095
MX3 N20 N NH2 0.000 -3.616 -2.284 0.939
MX3 H202 H H 0.000 -2.890 -2.970 1.140
MX3 H201 H H 0.000 -4.525 -2.400 1.384
MX3 C11 C C 0.000 -4.351 -0.340 -0.159
MX3 O6 O O 0.000 -4.139 0.590 -0.907
MX3 C10 C CH2 0.000 -5.702 -0.494 0.489
MX3 H101 H H 0.000 -5.591 -0.464 1.575
MX3 H102 H H 0.000 -6.140 -1.450 0.195
MX3 C9 C CH2 0.000 -6.616 0.647 0.037
MX3 H9C1 H H 0.000 -6.726 0.617 -1.049
MX3 H9C2 H H 0.000 -6.177 1.603 0.330
MX3 C15 C C 0.000 -7.969 0.494 0.684
MX3 O4 O O 0.000 -8.181 -0.437 1.433
MX3 N3 N N 0.000 -8.943 1.391 0.430
MX3 C14 C CH3 0.000 -8.686 2.514 -0.474
MX3 H143 H H 0.000 -9.357 2.471 -1.294
MX3 H142 H H 0.000 -8.825 3.428 0.045
MX3 H141 H H 0.000 -7.690 2.461 -0.833
MX3 C7 C CH2 0.000 -10.257 1.241 1.060
MX3 H7C1 H H 0.000 -10.706 2.227 1.201
MX3 H7C2 H H 0.000 -10.142 0.752 2.029
MX3 C1 C CR6 0.000 -11.146 0.405 0.175
MX3 C6 C CR16 0.000 -11.174 -0.969 0.327
MX3 H6 H H 0.000 -10.559 -1.443 1.081
MX3 C5 C CR16 0.000 -11.988 -1.737 -0.485
MX3 H5 H H 0.000 -12.010 -2.813 -0.367
MX3 C4 C CR16 0.000 -12.775 -1.131 -1.447
MX3 H4 H H 0.000 -13.414 -1.732 -2.082
MX3 C3 C CR16 0.000 -12.747 0.243 -1.597
MX3 H3 H H 0.000 -13.360 0.717 -2.353
MX3 C2 C CR16 0.000 -11.935 1.011 -0.784
MX3 H2 H H 0.000 -11.919 2.088 -0.898
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
MX3 O8 n/a C13 START
MX3 C13 O8 C12 .
MX3 O7 C13 . .
MX3 C12 C13 N2 .
MX3 H121 C12 . .
MX3 H122 C12 . .
MX3 N2 C12 C11 .
MX3 N20 N2 H201 .
MX3 H202 N20 . .
MX3 H201 N20 . .
MX3 C11 N2 C10 .
MX3 O6 C11 . .
MX3 C10 C11 C9 .
MX3 H101 C10 . .
MX3 H102 C10 . .
MX3 C9 C10 C15 .
MX3 H9C1 C9 . .
MX3 H9C2 C9 . .
MX3 C15 C9 N3 .
MX3 O4 C15 . .
MX3 N3 C15 C7 .
MX3 C14 N3 H141 .
MX3 H143 C14 . .
MX3 H142 C14 . .
MX3 H141 C14 . .
MX3 C7 N3 C1 .
MX3 H7C1 C7 . .
MX3 H7C2 C7 . .
MX3 C1 C7 C6 .
MX3 C6 C1 C5 .
MX3 H6 C6 . .
MX3 C5 C6 C4 .
MX3 H5 C5 . .
MX3 C4 C5 C3 .
MX3 H4 C4 . .
MX3 C3 C4 C2 .
MX3 H3 C3 . .
MX3 C2 C3 H2 .
MX3 H2 C2 . END
MX3 C1 C2 . 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
MX3 C1 C2 single 1.390 0.020
MX3 C6 C1 double 1.390 0.020
MX3 C1 C7 single 1.511 0.020
MX3 C2 C3 double 1.390 0.020
MX3 H2 C2 single 1.083 0.020
MX3 N20 N2 single 1.320 0.020
MX3 H201 N20 single 1.010 0.020
MX3 H202 N20 single 1.010 0.020
MX3 C3 C4 single 1.390 0.020
MX3 H3 C3 single 1.083 0.020
MX3 C4 C5 double 1.390 0.020
MX3 H4 C4 single 1.083 0.020
MX3 C5 C6 single 1.390 0.020
MX3 H5 C5 single 1.083 0.020
MX3 H6 C6 single 1.083 0.020
MX3 C7 N3 single 1.455 0.020
MX3 H7C1 C7 single 1.092 0.020
MX3 H7C2 C7 single 1.092 0.020
MX3 C9 C10 single 1.524 0.020
MX3 C15 C9 single 1.510 0.020
MX3 H9C1 C9 single 1.092 0.020
MX3 H9C2 C9 single 1.092 0.020
MX3 C10 C11 single 1.510 0.020
MX3 H101 C10 single 1.092 0.020
MX3 H102 C10 single 1.092 0.020
MX3 C11 N2 single 1.330 0.020
MX3 O6 C11 double 1.220 0.020
MX3 N3 C15 single 1.330 0.020
MX3 O4 C15 double 1.220 0.020
MX3 C12 C13 single 1.510 0.020
MX3 N2 C12 single 1.455 0.020
MX3 H121 C12 single 1.092 0.020
MX3 H122 C12 single 1.092 0.020
MX3 O7 C13 deloc 1.250 0.020
MX3 C13 O8 deloc 1.250 0.020
MX3 C14 N3 single 1.455 0.020
MX3 H141 C14 single 1.059 0.020
MX3 H142 C14 single 1.059 0.020
MX3 H143 C14 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
MX3 O8 C13 O7 123.000 3.000
MX3 O8 C13 C12 118.500 3.000
MX3 O7 C13 C12 118.500 3.000
MX3 C13 C12 H121 109.470 3.000
MX3 C13 C12 H122 109.470 3.000
MX3 C13 C12 N2 109.500 3.000
MX3 H121 C12 H122 107.900 3.000
MX3 H121 C12 N2 109.470 3.000
MX3 H122 C12 N2 109.470 3.000
MX3 C12 N2 N20 120.000 3.000
MX3 C12 N2 C11 127.000 3.000
MX3 N20 N2 C11 120.000 3.000
MX3 N2 N20 H202 120.000 3.000
MX3 N2 N20 H201 120.000 3.000
MX3 H202 N20 H201 120.000 3.000
MX3 N2 C11 O6 123.000 3.000
MX3 N2 C11 C10 116.500 3.000
MX3 O6 C11 C10 120.500 3.000
MX3 C11 C10 H101 109.470 3.000
MX3 C11 C10 H102 109.470 3.000
MX3 C11 C10 C9 109.470 3.000
MX3 H101 C10 H102 107.900 3.000
MX3 H101 C10 C9 109.470 3.000
MX3 H102 C10 C9 109.470 3.000
MX3 C10 C9 H9C1 109.470 3.000
MX3 C10 C9 H9C2 109.470 3.000
MX3 C10 C9 C15 109.470 3.000
MX3 H9C1 C9 H9C2 107.900 3.000
MX3 H9C1 C9 C15 109.470 3.000
MX3 H9C2 C9 C15 109.470 3.000
MX3 C9 C15 O4 120.500 3.000
MX3 C9 C15 N3 116.500 3.000
MX3 O4 C15 N3 123.000 3.000
MX3 C15 N3 C14 127.000 3.000
MX3 C15 N3 C7 127.000 3.000
MX3 C14 N3 C7 120.000 3.000
MX3 N3 C14 H143 109.470 3.000
MX3 N3 C14 H142 109.470 3.000
MX3 N3 C14 H141 109.470 3.000
MX3 H143 C14 H142 109.470 3.000
MX3 H143 C14 H141 109.470 3.000
MX3 H142 C14 H141 109.470 3.000
MX3 N3 C7 H7C1 109.470 3.000
MX3 N3 C7 H7C2 109.470 3.000
MX3 N3 C7 C1 109.470 3.000
MX3 H7C1 C7 H7C2 107.900 3.000
MX3 H7C1 C7 C1 109.470 3.000
MX3 H7C2 C7 C1 109.470 3.000
MX3 C7 C1 C6 120.000 3.000
MX3 C7 C1 C2 120.000 3.000
MX3 C6 C1 C2 120.000 3.000
MX3 C1 C6 H6 120.000 3.000
MX3 C1 C6 C5 120.000 3.000
MX3 H6 C6 C5 120.000 3.000
MX3 C6 C5 H5 120.000 3.000
MX3 C6 C5 C4 120.000 3.000
MX3 H5 C5 C4 120.000 3.000
MX3 C5 C4 H4 120.000 3.000
MX3 C5 C4 C3 120.000 3.000
MX3 H4 C4 C3 120.000 3.000
MX3 C4 C3 H3 120.000 3.000
MX3 C4 C3 C2 120.000 3.000
MX3 H3 C3 C2 120.000 3.000
MX3 C3 C2 H2 120.000 3.000
MX3 C3 C2 C1 120.000 3.000
MX3 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
MX3 var_1 O8 C13 C12 N2 179.970 20.000 3
MX3 var_2 C13 C12 N2 C11 90.014 20.000 1
MX3 CONST_1 C12 N2 N20 H201 179.944 0.000 0
MX3 CONST_2 C12 N2 C11 C10 180.000 0.000 0
MX3 var_3 N2 C11 C10 C9 179.987 20.000 3
MX3 var_4 C11 C10 C9 C15 179.987 20.000 3
MX3 var_5 C10 C9 C15 N3 -179.990 20.000 3
MX3 CONST_3 C9 C15 N3 C7 180.000 0.000 0
MX3 var_6 C15 N3 C14 H141 0.005 20.000 1
MX3 var_7 C15 N3 C7 C1 -90.043 20.000 1
MX3 var_8 N3 C7 C1 C6 90.046 20.000 2
MX3 CONST_4 C7 C1 C2 C3 180.000 0.000 0
MX3 CONST_5 C7 C1 C6 C5 180.000 0.000 0
MX3 CONST_6 C1 C6 C5 C4 0.000 0.000 0
MX3 CONST_7 C6 C5 C4 C3 0.000 0.000 0
MX3 CONST_8 C5 C4 C3 C2 0.000 0.000 0
MX3 CONST_9 C4 C3 C2 C1 0.000 0.000 0
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
MX3 plan-1 C1 0.020
MX3 plan-1 C2 0.020
MX3 plan-1 C6 0.020
MX3 plan-1 C7 0.020
MX3 plan-1 C3 0.020
MX3 plan-1 C4 0.020
MX3 plan-1 C5 0.020
MX3 plan-1 H2 0.020
MX3 plan-1 H3 0.020
MX3 plan-1 H4 0.020
MX3 plan-1 H5 0.020
MX3 plan-1 H6 0.020
MX3 plan-2 N20 0.020
MX3 plan-2 N2 0.020
MX3 plan-2 H201 0.020
MX3 plan-2 H202 0.020
MX3 plan-3 C11 0.020
MX3 plan-3 C10 0.020
MX3 plan-3 N2 0.020
MX3 plan-3 O6 0.020
MX3 plan-4 C15 0.020
MX3 plan-4 C9 0.020
MX3 plan-4 N3 0.020
MX3 plan-4 O4 0.020
MX3 plan-5 C13 0.020
MX3 plan-5 C12 0.020
MX3 plan-5 O7 0.020
MX3 plan-5 O8 0.020
MX3 plan-6 N2 0.020
MX3 plan-6 N20 0.020
MX3 plan-6 C11 0.020
MX3 plan-6 C12 0.020
MX3 plan-6 H202 0.020
MX3 plan-6 H201 0.020
MX3 plan-7 N3 0.020
MX3 plan-7 C7 0.020
MX3 plan-7 C15 0.020
MX3 plan-7 C14 0.020
# ------------------------------------------------------
|
