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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
MS7 MS7 'O-benzyl-N-methyl-L-tyrosinamide ' non-polymer 41 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MS7
#
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
MS7 O35 O O 0.000 0.000 0.000 0.000
MS7 C34 C C 0.000 -0.868 -0.833 0.152
MS7 N36 N NH1 0.000 -0.550 -2.143 0.165
MS7 HN36 H H 0.000 -1.273 -2.837 0.292
MS7 C38 C CH3 0.000 0.843 -2.560 -0.007
MS7 H38B H H 0.000 1.437 -2.147 0.768
MS7 H38A H H 0.000 0.906 -3.617 0.029
MS7 H38 H H 0.000 1.205 -2.219 -0.944
MS7 C4 C CH1 0.000 -2.302 -0.404 0.329
MS7 H4 H H 0.000 -2.781 -1.032 1.093
MS7 N1 N NH2 0.000 -2.344 1.002 0.753
MS7 HN1A H H 0.000 -2.773 1.257 1.635
MS7 HN1 H H 0.000 -1.945 1.725 0.167
MS7 C6 C CH2 0.000 -3.048 -0.558 -0.999
MS7 H6 H H 0.000 -2.940 -1.583 -1.359
MS7 H6A H H 0.000 -2.626 0.131 -1.735
MS7 C9 C CR6 0.000 -4.508 -0.246 -0.795
MS7 C17 C CR16 0.000 -5.387 -1.257 -0.455
MS7 H17 H H 0.000 -5.028 -2.272 -0.339
MS7 C15 C CR16 0.000 -6.725 -0.973 -0.261
MS7 H15 H H 0.000 -7.413 -1.763 0.013
MS7 C14 C CR6 0.000 -7.188 0.325 -0.420
MS7 C12 C CR16 0.000 -6.304 1.337 -0.765
MS7 H12 H H 0.000 -6.662 2.351 -0.888
MS7 C10 C CR16 0.000 -4.965 1.048 -0.953
MS7 H10 H H 0.000 -4.275 1.837 -1.223
MS7 O19 O O2 0.000 -8.505 0.606 -0.234
MS7 C20 C CH2 0.000 -9.357 -0.484 0.121
MS7 H20 H H 0.000 -9.015 -0.922 1.061
MS7 H20A H H 0.000 -9.325 -1.242 -0.665
MS7 C23 C CR6 0.000 -10.770 0.014 0.283
MS7 C32 C CR16 0.000 -11.211 0.452 1.518
MS7 H32 H H 0.000 -10.543 0.434 2.370
MS7 C30 C CR16 0.000 -12.506 0.914 1.664
MS7 H30 H H 0.000 -12.850 1.263 2.630
MS7 C28 C CR16 0.000 -13.362 0.929 0.580
MS7 H28 H H 0.000 -14.377 1.289 0.696
MS7 C26 C CR16 0.000 -12.923 0.485 -0.654
MS7 H26 H H 0.000 -13.594 0.495 -1.503
MS7 C24 C CR16 0.000 -11.626 0.028 -0.802
MS7 H24 H H 0.000 -11.282 -0.318 -1.769
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
MS7 O35 n/a C34 START
MS7 C34 O35 C4 .
MS7 N36 C34 C38 .
MS7 HN36 N36 . .
MS7 C38 N36 H38 .
MS7 H38B C38 . .
MS7 H38A C38 . .
MS7 H38 C38 . .
MS7 C4 C34 C6 .
MS7 H4 C4 . .
MS7 N1 C4 HN1 .
MS7 HN1A N1 . .
MS7 HN1 N1 . .
MS7 C6 C4 C9 .
MS7 H6 C6 . .
MS7 H6A C6 . .
MS7 C9 C6 C17 .
MS7 C17 C9 C15 .
MS7 H17 C17 . .
MS7 C15 C17 C14 .
MS7 H15 C15 . .
MS7 C14 C15 O19 .
MS7 C12 C14 C10 .
MS7 H12 C12 . .
MS7 C10 C12 H10 .
MS7 H10 C10 . .
MS7 O19 C14 C20 .
MS7 C20 O19 C23 .
MS7 H20 C20 . .
MS7 H20A C20 . .
MS7 C23 C20 C32 .
MS7 C32 C23 C30 .
MS7 H32 C32 . .
MS7 C30 C32 C28 .
MS7 H30 C30 . .
MS7 C28 C30 C26 .
MS7 H28 C28 . .
MS7 C26 C28 C24 .
MS7 H26 C26 . .
MS7 C24 C26 H24 .
MS7 H24 C24 . END
MS7 C9 C10 . ADD
MS7 C23 C24 . 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
MS7 N1 C4 single 1.450 0.020
MS7 C6 C4 single 1.524 0.020
MS7 C4 C34 single 1.500 0.020
MS7 C9 C6 single 1.511 0.020
MS7 C9 C10 double 1.390 0.020
MS7 C17 C9 single 1.390 0.020
MS7 C10 C12 single 1.390 0.020
MS7 C12 C14 double 1.390 0.020
MS7 C14 C15 single 1.390 0.020
MS7 O19 C14 single 1.370 0.020
MS7 C15 C17 double 1.390 0.020
MS7 C20 O19 single 1.426 0.020
MS7 C23 C20 single 1.511 0.020
MS7 C23 C24 double 1.390 0.020
MS7 C32 C23 single 1.390 0.020
MS7 C24 C26 single 1.390 0.020
MS7 C26 C28 double 1.390 0.020
MS7 C28 C30 single 1.390 0.020
MS7 C30 C32 double 1.390 0.020
MS7 C34 O35 double 1.220 0.020
MS7 N36 C34 single 1.330 0.020
MS7 C38 N36 single 1.450 0.020
MS7 HN1 N1 single 1.010 0.020
MS7 HN1A N1 single 1.010 0.020
MS7 H4 C4 single 1.099 0.020
MS7 H6 C6 single 1.092 0.020
MS7 H6A C6 single 1.092 0.020
MS7 H10 C10 single 1.083 0.020
MS7 H12 C12 single 1.083 0.020
MS7 H15 C15 single 1.083 0.020
MS7 H17 C17 single 1.083 0.020
MS7 H20 C20 single 1.092 0.020
MS7 H20A C20 single 1.092 0.020
MS7 H24 C24 single 1.083 0.020
MS7 H26 C26 single 1.083 0.020
MS7 H28 C28 single 1.083 0.020
MS7 H30 C30 single 1.083 0.020
MS7 H32 C32 single 1.083 0.020
MS7 HN36 N36 single 1.010 0.020
MS7 H38 C38 single 1.059 0.020
MS7 H38A C38 single 1.059 0.020
MS7 H38B C38 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
MS7 O35 C34 N36 123.000 3.000
MS7 O35 C34 C4 120.500 3.000
MS7 N36 C34 C4 116.500 3.000
MS7 C34 N36 HN36 120.000 3.000
MS7 C34 N36 C38 121.500 3.000
MS7 HN36 N36 C38 118.500 3.000
MS7 N36 C38 H38B 109.470 3.000
MS7 N36 C38 H38A 109.470 3.000
MS7 N36 C38 H38 109.470 3.000
MS7 H38B C38 H38A 109.470 3.000
MS7 H38B C38 H38 109.470 3.000
MS7 H38A C38 H38 109.470 3.000
MS7 C34 C4 H4 108.810 3.000
MS7 C34 C4 N1 109.470 3.000
MS7 C34 C4 C6 109.470 3.000
MS7 H4 C4 N1 109.470 3.000
MS7 H4 C4 C6 108.340 3.000
MS7 N1 C4 C6 109.470 3.000
MS7 C4 N1 HN1A 120.000 3.000
MS7 C4 N1 HN1 120.000 3.000
MS7 HN1A N1 HN1 120.000 3.000
MS7 C4 C6 H6 109.470 3.000
MS7 C4 C6 H6A 109.470 3.000
MS7 C4 C6 C9 109.470 3.000
MS7 H6 C6 H6A 107.900 3.000
MS7 H6 C6 C9 109.470 3.000
MS7 H6A C6 C9 109.470 3.000
MS7 C6 C9 C17 120.000 3.000
MS7 C6 C9 C10 120.000 3.000
MS7 C17 C9 C10 120.000 3.000
MS7 C9 C17 H17 120.000 3.000
MS7 C9 C17 C15 120.000 3.000
MS7 H17 C17 C15 120.000 3.000
MS7 C17 C15 H15 120.000 3.000
MS7 C17 C15 C14 120.000 3.000
MS7 H15 C15 C14 120.000 3.000
MS7 C15 C14 C12 120.000 3.000
MS7 C15 C14 O19 120.000 3.000
MS7 C12 C14 O19 120.000 3.000
MS7 C14 C12 H12 120.000 3.000
MS7 C14 C12 C10 120.000 3.000
MS7 H12 C12 C10 120.000 3.000
MS7 C12 C10 H10 120.000 3.000
MS7 C12 C10 C9 120.000 3.000
MS7 H10 C10 C9 120.000 3.000
MS7 C14 O19 C20 120.000 3.000
MS7 O19 C20 H20 109.470 3.000
MS7 O19 C20 H20A 109.470 3.000
MS7 O19 C20 C23 109.470 3.000
MS7 H20 C20 H20A 107.900 3.000
MS7 H20 C20 C23 109.470 3.000
MS7 H20A C20 C23 109.470 3.000
MS7 C20 C23 C32 120.000 3.000
MS7 C20 C23 C24 120.000 3.000
MS7 C32 C23 C24 120.000 3.000
MS7 C23 C32 H32 120.000 3.000
MS7 C23 C32 C30 120.000 3.000
MS7 H32 C32 C30 120.000 3.000
MS7 C32 C30 H30 120.000 3.000
MS7 C32 C30 C28 120.000 3.000
MS7 H30 C30 C28 120.000 3.000
MS7 C30 C28 H28 120.000 3.000
MS7 C30 C28 C26 120.000 3.000
MS7 H28 C28 C26 120.000 3.000
MS7 C28 C26 H26 120.000 3.000
MS7 C28 C26 C24 120.000 3.000
MS7 H26 C26 C24 120.000 3.000
MS7 C26 C24 H24 120.000 3.000
MS7 C26 C24 C23 120.000 3.000
MS7 H24 C24 C23 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
MS7 CONST_1 O35 C34 N36 C38 0.000 0.000 0
MS7 var_1 C34 N36 C38 H38 -59.994 20.000 1
MS7 var_2 O35 C34 C4 C6 100.075 20.000 3
MS7 var_3 C34 C4 N1 HN1 59.921 20.000 1
MS7 var_4 C34 C4 C6 C9 175.014 20.000 3
MS7 var_5 C4 C6 C9 C17 -90.252 20.000 2
MS7 CONST_2 C6 C9 C10 C12 180.000 0.000 0
MS7 CONST_3 C6 C9 C17 C15 180.000 0.000 0
MS7 CONST_4 C9 C17 C15 C14 0.000 0.000 0
MS7 CONST_5 C17 C15 C14 O19 180.000 0.000 0
MS7 CONST_6 C15 C14 C12 C10 0.000 0.000 0
MS7 CONST_7 C14 C12 C10 C9 0.000 0.000 0
MS7 var_6 C15 C14 O19 C20 -0.063 20.000 1
MS7 var_7 C14 O19 C20 C23 -179.956 20.000 1
MS7 var_8 O19 C20 C23 C32 -90.279 20.000 2
MS7 CONST_8 C20 C23 C24 C26 180.000 0.000 0
MS7 CONST_9 C20 C23 C32 C30 180.000 0.000 0
MS7 CONST_10 C23 C32 C30 C28 0.000 0.000 0
MS7 CONST_11 C32 C30 C28 C26 0.000 0.000 0
MS7 CONST_12 C30 C28 C26 C24 0.000 0.000 0
MS7 CONST_13 C28 C26 C24 C23 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
MS7 chir_01 C4 N1 C6 C34 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
MS7 plan-1 N1 0.020
MS7 plan-1 C4 0.020
MS7 plan-1 HN1 0.020
MS7 plan-1 HN1A 0.020
MS7 plan-2 C9 0.020
MS7 plan-2 C6 0.020
MS7 plan-2 C10 0.020
MS7 plan-2 C17 0.020
MS7 plan-2 C12 0.020
MS7 plan-2 C14 0.020
MS7 plan-2 C15 0.020
MS7 plan-2 H10 0.020
MS7 plan-2 H12 0.020
MS7 plan-2 O19 0.020
MS7 plan-2 H15 0.020
MS7 plan-2 H17 0.020
MS7 plan-3 C23 0.020
MS7 plan-3 C20 0.020
MS7 plan-3 C24 0.020
MS7 plan-3 C32 0.020
MS7 plan-3 C26 0.020
MS7 plan-3 C28 0.020
MS7 plan-3 C30 0.020
MS7 plan-3 H24 0.020
MS7 plan-3 H26 0.020
MS7 plan-3 H28 0.020
MS7 plan-3 H30 0.020
MS7 plan-3 H32 0.020
MS7 plan-4 C34 0.020
MS7 plan-4 C4 0.020
MS7 plan-4 O35 0.020
MS7 plan-4 N36 0.020
MS7 plan-4 HN36 0.020
MS7 plan-5 N36 0.020
MS7 plan-5 C34 0.020
MS7 plan-5 C38 0.020
MS7 plan-5 HN36 0.020
# ------------------------------------------------------
|
