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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
MST MST '2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYL' non-polymer 35 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MST
#
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
MST C16 C CH3 0.000 0.000 0.000 0.000
MST H163 H H 0.000 0.821 -0.001 -0.671
MST H162 H H 0.000 0.048 0.865 0.611
MST H161 H H 0.000 0.047 -0.864 0.612
MST C15 C CH2 0.000 -1.310 0.000 -0.790
MST H152 H H 0.000 -1.354 -0.891 -1.420
MST H151 H H 0.000 -1.354 0.891 -1.420
MST N14 N NH1 0.000 -2.441 0.000 0.140
MST H14 H H 0.000 -2.276 0.000 1.136
MST C6 C CR6 0.000 -3.733 0.000 -0.345
MST N1 N NRD6 0.000 -3.951 0.004 -1.655
MST N5 N NRD6 0.000 -4.760 0.000 0.500
MST C4 C CR6 0.000 -6.005 0.000 0.034
MST N9 N NH1 0.000 -7.070 0.000 0.910
MST H9 H H 0.000 -6.904 0.000 1.907
MST C10 C CT 0.000 -8.442 0.000 0.396
MST C13 C CH3 0.000 -8.667 -1.249 -0.456
MST H131 H H 0.000 -9.659 -1.250 -0.828
MST H132 H H 0.000 -7.986 -1.251 -1.268
MST H133 H H 0.000 -8.511 -2.114 0.136
MST C12 C CH3 0.000 -8.666 1.249 -0.457
MST H121 H H 0.000 -7.985 1.250 -1.269
MST H122 H H 0.000 -9.658 1.250 -0.830
MST H123 H H 0.000 -8.510 2.114 0.134
MST C11 C CH3 0.000 -9.425 0.000 1.568
MST H111 H H 0.000 -9.271 -0.865 2.160
MST H112 H H 0.000 -9.271 0.865 2.160
MST H113 H H 0.000 -10.418 0.000 1.197
MST N3 N NRD6 0.000 -6.223 0.000 -1.277
MST C2 C CR6 0.000 -5.197 0.000 -2.122
MST S7 S S2 0.000 -5.486 0.000 -3.860
MST C8 C CH3 0.000 -3.779 0.000 -4.463
MST H81 H H 0.000 -3.270 0.865 -4.113
MST H82 H H 0.000 -3.270 -0.865 -4.113
MST H83 H H 0.000 -3.769 0.000 -5.525
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
MST C16 n/a C15 START
MST H163 C16 . .
MST H162 C16 . .
MST H161 C16 . .
MST C15 C16 N14 .
MST H152 C15 . .
MST H151 C15 . .
MST N14 C15 C6 .
MST H14 N14 . .
MST C6 N14 N5 .
MST N1 C6 . .
MST N5 C6 C4 .
MST C4 N5 N3 .
MST N9 C4 C10 .
MST H9 N9 . .
MST C10 N9 C11 .
MST C13 C10 H133 .
MST H131 C13 . .
MST H132 C13 . .
MST H133 C13 . .
MST C12 C10 H123 .
MST H121 C12 . .
MST H122 C12 . .
MST H123 C12 . .
MST C11 C10 H113 .
MST H111 C11 . .
MST H112 C11 . .
MST H113 C11 . .
MST N3 C4 C2 .
MST C2 N3 S7 .
MST S7 C2 C8 .
MST C8 S7 H83 .
MST H81 C8 . .
MST H82 C8 . .
MST H83 C8 . END
MST N1 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
MST N1 C2 double 1.350 0.020
MST N1 C6 single 1.350 0.020
MST S7 C2 single 1.695 0.020
MST C2 N3 single 1.350 0.020
MST C8 S7 single 1.762 0.020
MST H83 C8 single 1.059 0.020
MST H82 C8 single 1.059 0.020
MST H81 C8 single 1.059 0.020
MST N3 C4 double 1.350 0.020
MST N9 C4 single 1.350 0.020
MST C4 N5 single 1.350 0.020
MST C10 N9 single 1.450 0.020
MST H9 N9 single 1.010 0.020
MST C11 C10 single 1.524 0.020
MST C12 C10 single 1.524 0.020
MST C13 C10 single 1.524 0.020
MST H113 C11 single 1.059 0.020
MST H112 C11 single 1.059 0.020
MST H111 C11 single 1.059 0.020
MST H123 C12 single 1.059 0.020
MST H122 C12 single 1.059 0.020
MST H121 C12 single 1.059 0.020
MST H133 C13 single 1.059 0.020
MST H132 C13 single 1.059 0.020
MST H131 C13 single 1.059 0.020
MST N5 C6 double 1.350 0.020
MST C6 N14 single 1.350 0.020
MST N14 C15 single 1.450 0.020
MST H14 N14 single 1.010 0.020
MST C15 C16 single 1.513 0.020
MST H152 C15 single 1.092 0.020
MST H151 C15 single 1.092 0.020
MST H163 C16 single 1.059 0.020
MST H162 C16 single 1.059 0.020
MST H161 C16 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
MST H163 C16 H162 109.470 3.000
MST H163 C16 H161 109.470 3.000
MST H162 C16 H161 109.470 3.000
MST H163 C16 C15 109.470 3.000
MST H162 C16 C15 109.470 3.000
MST H161 C16 C15 109.470 3.000
MST C16 C15 H152 109.470 3.000
MST C16 C15 H151 109.470 3.000
MST C16 C15 N14 112.000 3.000
MST H152 C15 H151 107.900 3.000
MST H152 C15 N14 109.470 3.000
MST H151 C15 N14 109.470 3.000
MST C15 N14 H14 118.500 3.000
MST C15 N14 C6 120.000 3.000
MST H14 N14 C6 120.000 3.000
MST N14 C6 N1 120.000 3.000
MST N14 C6 N5 120.000 3.000
MST N1 C6 N5 120.000 3.000
MST C6 N1 C2 120.000 3.000
MST C6 N5 C4 120.000 3.000
MST N5 C4 N9 120.000 3.000
MST N5 C4 N3 120.000 3.000
MST N9 C4 N3 120.000 3.000
MST C4 N9 H9 120.000 3.000
MST C4 N9 C10 120.000 3.000
MST H9 N9 C10 118.500 3.000
MST N9 C10 C13 110.000 3.000
MST N9 C10 C12 110.000 3.000
MST N9 C10 C11 110.000 3.000
MST C13 C10 C12 111.000 3.000
MST C13 C10 C11 111.000 3.000
MST C12 C10 C11 111.000 3.000
MST C10 C13 H131 109.470 3.000
MST C10 C13 H132 109.470 3.000
MST C10 C13 H133 109.470 3.000
MST H131 C13 H132 109.470 3.000
MST H131 C13 H133 109.470 3.000
MST H132 C13 H133 109.470 3.000
MST C10 C12 H121 109.470 3.000
MST C10 C12 H122 109.470 3.000
MST C10 C12 H123 109.470 3.000
MST H121 C12 H122 109.470 3.000
MST H121 C12 H123 109.470 3.000
MST H122 C12 H123 109.470 3.000
MST C10 C11 H111 109.470 3.000
MST C10 C11 H112 109.470 3.000
MST C10 C11 H113 109.470 3.000
MST H111 C11 H112 109.470 3.000
MST H111 C11 H113 109.470 3.000
MST H112 C11 H113 109.470 3.000
MST C4 N3 C2 120.000 3.000
MST N3 C2 S7 120.000 3.000
MST N3 C2 N1 120.000 3.000
MST S7 C2 N1 120.000 3.000
MST C2 S7 C8 100.003 3.000
MST S7 C8 H81 109.500 3.000
MST S7 C8 H82 109.500 3.000
MST S7 C8 H83 109.500 3.000
MST H81 C8 H82 109.470 3.000
MST H81 C8 H83 109.470 3.000
MST H82 C8 H83 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
MST var_1 H161 C16 C15 N14 59.971 20.000 3
MST var_2 C16 C15 N14 C6 180.000 20.000 3
MST var_3 C15 N14 C6 N5 180.000 20.000 1
MST CONST_1 N14 C6 N1 C2 180.000 0.000 0
MST CONST_2 C6 N1 C2 N3 0.000 0.000 0
MST CONST_3 N14 C6 N5 C4 180.000 0.000 0
MST CONST_4 C6 N5 C4 N3 0.000 0.000 0
MST var_4 N5 C4 N9 C10 180.000 20.000 1
MST var_5 C4 N9 C10 C11 180.000 20.000 1
MST var_6 N9 C10 C13 H133 59.942 20.000 1
MST var_7 N9 C10 C12 H123 -59.971 20.000 1
MST var_8 N9 C10 C11 H113 180.000 20.000 1
MST CONST_5 N5 C4 N3 C2 0.000 0.000 0
MST CONST_6 C4 N3 C2 S7 180.000 0.000 0
MST var_9 N3 C2 S7 C8 180.000 20.000 1
MST var_10 C2 S7 C8 H83 180.000 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
MST chir_01 C10 N9 C11 C12 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
MST plan-1 N1 0.020
MST plan-1 C2 0.020
MST plan-1 C6 0.020
MST plan-1 N3 0.020
MST plan-1 C4 0.020
MST plan-1 N5 0.020
MST plan-1 S7 0.020
MST plan-1 N9 0.020
MST plan-1 N14 0.020
MST plan-1 H9 0.020
MST plan-1 H14 0.020
MST plan-2 N9 0.020
MST plan-2 C4 0.020
MST plan-2 C10 0.020
MST plan-2 H9 0.020
MST plan-3 N14 0.020
MST plan-3 C6 0.020
MST plan-3 C15 0.020
MST plan-3 H14 0.020
# ------------------------------------------------------
|
