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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
MP9 MP9 '2-AMINO-3-[3-HYDROXY-5-(2-BENZYL-2H-' non-polymer 37 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MP9
#
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
MP9 O28 O OC -0.500 0.000 0.000 0.000
MP9 C26 C C 0.000 0.819 -0.030 -0.945
MP9 O27 O OC -0.500 1.153 -1.081 -1.535
MP9 C25 C CH1 0.000 1.337 1.364 -1.238
MP9 H25 H H 0.000 1.295 1.946 -0.307
MP9 N29 N NH2 0.000 2.737 1.250 -1.640
MP9 H292 H H 0.000 3.195 2.018 -2.112
MP9 H291 H H 0.000 3.254 0.401 -1.448
MP9 C24 C CH2 0.000 0.478 2.085 -2.292
MP9 H241 H H 0.000 0.559 1.499 -3.210
MP9 H242 H H 0.000 0.937 3.064 -2.446
MP9 C1 C CR5 0.000 -0.958 2.259 -1.937
MP9 C5 C CR5 0.000 -1.517 2.987 -0.825
MP9 O23 O OH1 0.000 -0.858 4.038 -0.319
MP9 HO23 H H 0.000 -0.032 4.269 -0.715
MP9 N4 N NRD5 0.000 -2.655 2.593 -0.356
MP9 O3 O O2 0.000 -3.004 1.489 -1.174
MP9 C2 C CR5 0.000 -1.956 1.386 -2.091
MP9 C6 C CR5 0.000 -2.021 0.346 -3.127
MP9 N10 N NRD5 0.000 -1.177 0.047 -4.052
MP9 N9 N NR5 0.000 -1.801 -0.993 -4.625
MP9 N8 N NRD5 0.000 -3.008 -1.259 -4.073
MP9 N7 N NRD5 0.000 -3.148 -0.445 -3.120
MP9 C11 C CH2 0.000 -2.205 -1.889 -5.661
MP9 H111 H H 0.000 -3.161 -1.557 -6.072
MP9 H112 H H 0.000 -2.318 -2.893 -5.245
MP9 C15 C CR6 0.000 -1.173 -1.909 -6.747
MP9 C14 C CR16 0.000 -1.330 -0.888 -7.616
MP9 H14 H H 0.000 -2.326 -0.564 -7.890
MP9 C13 C CR16 0.000 -0.173 -0.220 -8.188
MP9 H13 H H 0.000 -0.311 0.604 -8.877
MP9 C16 C CR16 0.000 0.181 -2.346 -6.407
MP9 H16 H H 0.000 0.323 -3.172 -5.721
MP9 C17 C CR16 0.000 1.250 -1.729 -6.941
MP9 H17 H H 0.000 2.249 -2.057 -6.683
MP9 C12 C CR16 0.000 1.067 -0.624 -7.863
MP9 H12 H H 0.000 1.929 -0.124 -8.289
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
MP9 O28 n/a C26 START
MP9 C26 O28 C25 .
MP9 O27 C26 . .
MP9 C25 C26 C24 .
MP9 H25 C25 . .
MP9 N29 C25 H291 .
MP9 H292 N29 . .
MP9 H291 N29 . .
MP9 C24 C25 C1 .
MP9 H241 C24 . .
MP9 H242 C24 . .
MP9 C1 C24 C5 .
MP9 C5 C1 N4 .
MP9 O23 C5 HO23 .
MP9 HO23 O23 . .
MP9 N4 C5 O3 .
MP9 O3 N4 C2 .
MP9 C2 O3 C6 .
MP9 C6 C2 N10 .
MP9 N10 C6 N9 .
MP9 N9 N10 C11 .
MP9 N8 N9 N7 .
MP9 N7 N8 . .
MP9 C11 N9 C15 .
MP9 H111 C11 . .
MP9 H112 C11 . .
MP9 C15 C11 C16 .
MP9 C14 C15 C13 .
MP9 H14 C14 . .
MP9 C13 C14 H13 .
MP9 H13 C13 . .
MP9 C16 C15 C17 .
MP9 H16 C16 . .
MP9 C17 C16 C12 .
MP9 H17 C17 . .
MP9 C12 C17 H12 .
MP9 H12 C12 . END
MP9 C1 C2 . ADD
MP9 C6 N7 . ADD
MP9 C12 C13 . 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
MP9 C1 C24 single 1.510 0.020
MP9 C5 C1 single 1.490 0.020
MP9 C1 C2 double 1.490 0.020
MP9 C6 C2 single 1.490 0.020
MP9 C2 O3 single 1.370 0.020
MP9 O3 N4 single 1.337 0.020
MP9 N4 C5 double 1.350 0.020
MP9 O23 C5 single 1.480 0.020
MP9 N10 C6 double 1.350 0.020
MP9 C6 N7 single 1.350 0.020
MP9 N7 N8 double 1.404 0.020
MP9 N8 N9 single 1.402 0.020
MP9 N9 N10 single 1.402 0.020
MP9 C11 N9 single 1.462 0.020
MP9 C15 C11 single 1.511 0.020
MP9 H111 C11 single 1.092 0.020
MP9 H112 C11 single 1.092 0.020
MP9 C12 C13 double 1.390 0.020
MP9 C12 C17 single 1.390 0.020
MP9 H12 C12 single 1.083 0.020
MP9 C13 C14 single 1.390 0.020
MP9 H13 C13 single 1.083 0.020
MP9 C14 C15 double 1.390 0.020
MP9 H14 C14 single 1.083 0.020
MP9 C16 C15 single 1.390 0.020
MP9 C17 C16 double 1.390 0.020
MP9 H16 C16 single 1.083 0.020
MP9 H17 C17 single 1.083 0.020
MP9 HO23 O23 single 0.967 0.020
MP9 C24 C25 single 1.524 0.020
MP9 H241 C24 single 1.092 0.020
MP9 H242 C24 single 1.092 0.020
MP9 C25 C26 single 1.500 0.020
MP9 N29 C25 single 1.450 0.020
MP9 H25 C25 single 1.099 0.020
MP9 O27 C26 deloc 1.250 0.020
MP9 C26 O28 deloc 1.250 0.020
MP9 H291 N29 single 1.010 0.020
MP9 H292 N29 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
MP9 O28 C26 O27 123.000 3.000
MP9 O28 C26 C25 118.500 3.000
MP9 O27 C26 C25 118.500 3.000
MP9 C26 C25 H25 108.810 3.000
MP9 C26 C25 N29 109.470 3.000
MP9 C26 C25 C24 109.470 3.000
MP9 H25 C25 N29 109.470 3.000
MP9 H25 C25 C24 108.340 3.000
MP9 N29 C25 C24 109.470 3.000
MP9 C25 N29 H292 120.000 3.000
MP9 C25 N29 H291 120.000 3.000
MP9 H292 N29 H291 120.000 3.000
MP9 C25 C24 H241 109.470 3.000
MP9 C25 C24 H242 109.470 3.000
MP9 C25 C24 C1 109.470 3.000
MP9 H241 C24 H242 107.900 3.000
MP9 H241 C24 C1 109.470 3.000
MP9 H242 C24 C1 109.470 3.000
MP9 C24 C1 C5 126.000 3.000
MP9 C24 C1 C2 126.000 3.000
MP9 C5 C1 C2 108.000 3.000
MP9 C1 C5 O23 108.000 3.000
MP9 C1 C5 N4 108.000 3.000
MP9 O23 C5 N4 108.000 3.000
MP9 C5 O23 HO23 120.000 3.000
MP9 C5 N4 O3 108.000 3.000
MP9 N4 O3 C2 120.000 3.000
MP9 O3 C2 C6 108.000 3.000
MP9 O3 C2 C1 108.000 3.000
MP9 C6 C2 C1 108.000 3.000
MP9 C2 C6 N10 108.000 3.000
MP9 C2 C6 N7 108.000 3.000
MP9 N10 C6 N7 108.000 3.000
MP9 C6 N10 N9 108.000 3.000
MP9 N10 N9 N8 108.000 3.000
MP9 N10 N9 C11 108.000 3.000
MP9 N8 N9 C11 108.000 3.000
MP9 N9 N8 N7 108.000 3.000
MP9 N8 N7 C6 108.000 3.000
MP9 N9 C11 H111 109.500 3.000
MP9 N9 C11 H112 109.500 3.000
MP9 N9 C11 C15 109.500 3.000
MP9 H111 C11 H112 107.900 3.000
MP9 H111 C11 C15 109.470 3.000
MP9 H112 C11 C15 109.470 3.000
MP9 C11 C15 C14 120.000 3.000
MP9 C11 C15 C16 120.000 3.000
MP9 C14 C15 C16 120.000 3.000
MP9 C15 C14 H14 120.000 3.000
MP9 C15 C14 C13 120.000 3.000
MP9 H14 C14 C13 120.000 3.000
MP9 C14 C13 H13 120.000 3.000
MP9 C14 C13 C12 120.000 3.000
MP9 H13 C13 C12 120.000 3.000
MP9 C15 C16 H16 120.000 3.000
MP9 C15 C16 C17 120.000 3.000
MP9 H16 C16 C17 120.000 3.000
MP9 C16 C17 H17 120.000 3.000
MP9 C16 C17 C12 120.000 3.000
MP9 H17 C17 C12 120.000 3.000
MP9 C17 C12 H12 120.000 3.000
MP9 C17 C12 C13 120.000 3.000
MP9 H12 C12 C13 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
MP9 var_1 O28 C26 C25 C24 -90.742 20.000 3
MP9 var_2 C26 C25 N29 H291 -16.454 20.000 1
MP9 var_3 C26 C25 C24 C1 59.236 20.000 3
MP9 var_4 C25 C24 C1 C5 61.457 20.000 2
MP9 CONST_1 C24 C1 C2 O3 150.000 0.000 0
MP9 CONST_2 C24 C1 C5 N4 -150.000 0.000 0
MP9 var_5 C1 C5 O23 HO23 -0.135 20.000 1
MP9 CONST_3 C1 C5 N4 O3 0.000 0.000 0
MP9 CONST_4 C5 N4 O3 C2 0.000 0.000 0
MP9 CONST_5 N4 O3 C2 C6 180.000 0.000 0
MP9 CONST_6 O3 C2 C6 N10 180.000 0.000 0
MP9 CONST_7 C2 C6 N7 N8 180.000 0.000 0
MP9 CONST_8 C2 C6 N10 N9 180.000 0.000 0
MP9 CONST_9 C6 N10 N9 C11 150.000 0.000 0
MP9 CONST_10 N10 N9 N8 N7 0.000 0.000 0
MP9 CONST_11 N9 N8 N7 C6 0.000 0.000 0
MP9 var_6 N10 N9 C11 C15 25.890 20.000 1
MP9 var_7 N9 C11 C15 C16 60.862 20.000 2
MP9 CONST_12 C11 C15 C14 C13 150.000 0.000 0
MP9 CONST_13 C15 C14 C13 C12 0.000 0.000 0
MP9 CONST_14 C11 C15 C16 C17 -150.000 0.000 0
MP9 CONST_15 C15 C16 C17 C12 0.000 0.000 0
MP9 CONST_16 C16 C17 C12 C13 0.000 0.000 0
MP9 CONST_17 C17 C12 C13 C14 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
MP9 chir_01 C25 C24 C26 N29 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
MP9 plan-1 C1 0.020
MP9 plan-1 C2 0.020
MP9 plan-1 C5 0.020
MP9 plan-1 C24 0.020
MP9 plan-1 O3 0.020
MP9 plan-1 N4 0.020
MP9 plan-1 C6 0.020
MP9 plan-1 O23 0.020
MP9 plan-2 C6 0.020
MP9 plan-2 C2 0.020
MP9 plan-2 N7 0.020
MP9 plan-2 N10 0.020
MP9 plan-2 N8 0.020
MP9 plan-2 N9 0.020
MP9 plan-2 C11 0.020
MP9 plan-3 C12 0.020
MP9 plan-3 C13 0.020
MP9 plan-3 C17 0.020
MP9 plan-3 H12 0.020
MP9 plan-3 C14 0.020
MP9 plan-3 C15 0.020
MP9 plan-3 C16 0.020
MP9 plan-3 H13 0.020
MP9 plan-3 H14 0.020
MP9 plan-3 C11 0.020
MP9 plan-3 H16 0.020
MP9 plan-3 H17 0.020
MP9 plan-4 C26 0.020
MP9 plan-4 C25 0.020
MP9 plan-4 O27 0.020
MP9 plan-4 O28 0.020
MP9 plan-5 N29 0.020
MP9 plan-5 C25 0.020
MP9 plan-5 H291 0.020
MP9 plan-5 H292 0.020
# ------------------------------------------------------
|
