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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
M05 M05 '4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3' non-polymer 45 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M05
#
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
M05 CL1 CL CL 0.000 0.000 0.000 0.000
M05 C12 C CR6 0.000 -1.065 -0.233 1.349
M05 C11 C CR16 0.000 -0.544 -0.479 2.610
M05 H11 H H 0.000 0.529 -0.534 2.751
M05 C10 C CR16 0.000 -1.391 -0.655 3.684
M05 H10 H H 0.000 -0.981 -0.830 4.671
M05 C14 C CR16 0.000 -2.439 -0.168 1.167
M05 H14 H H 0.000 -2.845 0.026 0.182
M05 C15 C CR16 0.000 -3.287 -0.350 2.238
M05 H15 H H 0.000 -4.359 -0.291 2.092
M05 C9 C CR6 0.000 -2.774 -0.609 3.506
M05 C4 C CH2 0.000 -3.711 -0.785 4.672
M05 H4C1 H H 0.000 -4.713 -0.625 4.268
M05 H4C2 H H 0.000 -3.467 0.023 5.366
M05 C5 C CT 0.000 -3.664 -2.138 5.417
M05 N6 N NT3 1.000 -2.352 -2.353 6.120
M05 H4 H H 0.000 -2.362 -3.266 6.605
M05 H6N2 H H 0.000 -1.582 -2.342 5.430
M05 H6N1 H H 0.000 -2.200 -1.600 6.812
M05 C3 C CH2 0.000 -3.911 -3.334 4.481
M05 H3C1 H H 0.000 -3.628 -4.235 5.029
M05 H3C2 H H 0.000 -3.251 -3.210 3.620
M05 C8 C CH2 0.000 -5.351 -3.460 4.004
M05 H8C2 H H 0.000 -5.453 -4.387 3.436
M05 H8C1 H H 0.000 -5.583 -2.611 3.358
M05 C17 C CH2 0.000 -4.773 -2.095 6.478
M05 H171 H H 0.000 -4.685 -1.144 7.008
M05 H172 H H 0.000 -4.595 -2.917 7.175
M05 C2 C CH2 0.000 -6.168 -2.221 5.892
M05 H2C1 H H 0.000 -6.355 -1.379 5.221
M05 H2C2 H H 0.000 -6.902 -2.211 6.700
M05 N1 N NT 0.000 -6.277 -3.477 5.144
M05 C16 C CR6 0.000 -6.822 -4.642 5.738
M05 C24 C CR56 0.000 -7.885 -4.623 6.655
M05 C23 C CR15 0.000 -8.677 -3.648 7.271
M05 H23 H H 0.000 -8.606 -2.578 7.120
M05 C22 C CR15 0.000 -9.556 -4.290 8.099
M05 H22 H H 0.000 -10.303 -3.811 8.720
M05 N21 N NR15 0.000 -9.338 -5.626 8.014
M05 H21 H H 0.000 -9.865 -6.357 8.533
M05 C20 C CR56 0.000 -8.315 -5.858 7.136
M05 N19 N NRD6 0.000 -7.815 -7.064 6.775
M05 C18 C CR16 0.000 -6.829 -6.944 5.885
M05 H18 H H 0.000 -6.375 -7.873 5.561
M05 N17 N NRD6 0.000 -6.322 -5.831 5.336
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
M05 CL1 n/a C12 START
M05 C12 CL1 C14 .
M05 C11 C12 C10 .
M05 H11 C11 . .
M05 C10 C11 H10 .
M05 H10 C10 . .
M05 C14 C12 C15 .
M05 H14 C14 . .
M05 C15 C14 C9 .
M05 H15 C15 . .
M05 C9 C15 C4 .
M05 C4 C9 C5 .
M05 H4C1 C4 . .
M05 H4C2 C4 . .
M05 C5 C4 C17 .
M05 N6 C5 H6N1 .
M05 H4 N6 . .
M05 H6N2 N6 . .
M05 H6N1 N6 . .
M05 C3 C5 C8 .
M05 H3C1 C3 . .
M05 H3C2 C3 . .
M05 C8 C3 H8C1 .
M05 H8C2 C8 . .
M05 H8C1 C8 . .
M05 C17 C5 C2 .
M05 H171 C17 . .
M05 H172 C17 . .
M05 C2 C17 N1 .
M05 H2C1 C2 . .
M05 H2C2 C2 . .
M05 N1 C2 C16 .
M05 C16 N1 C24 .
M05 C24 C16 C20 .
M05 C23 C24 C22 .
M05 H23 C23 . .
M05 C22 C23 N21 .
M05 H22 C22 . .
M05 N21 C22 H21 .
M05 H21 N21 . .
M05 C20 C24 N19 .
M05 N19 C20 C18 .
M05 C18 N19 N17 .
M05 H18 C18 . .
M05 N17 C18 . END
M05 N1 C8 . ADD
M05 C9 C10 . ADD
M05 C16 N17 . ADD
M05 C20 N21 . 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
M05 N1 C8 single 1.469 0.020
M05 N1 C2 single 1.469 0.020
M05 C16 N1 single 1.405 0.020
M05 C8 C3 single 1.524 0.020
M05 C5 C4 single 1.524 0.020
M05 C4 C9 single 1.511 0.020
M05 N6 C5 single 1.488 0.020
M05 C3 C5 single 1.524 0.020
M05 C17 C5 single 1.524 0.020
M05 C2 C17 single 1.524 0.020
M05 C9 C10 single 1.390 0.020
M05 C9 C15 double 1.390 0.020
M05 C10 C11 double 1.390 0.020
M05 C11 C12 single 1.390 0.020
M05 C12 CL1 single 1.795 0.020
M05 C14 C12 double 1.390 0.020
M05 C15 C14 single 1.390 0.020
M05 C16 N17 single 1.350 0.020
M05 C24 C16 double 1.490 0.020
M05 N17 C18 double 1.337 0.020
M05 C18 N19 single 1.337 0.020
M05 N19 C20 double 1.355 0.020
M05 C20 N21 single 1.340 0.020
M05 C20 C24 single 1.490 0.020
M05 N21 C22 single 1.350 0.020
M05 C22 C23 double 1.380 0.020
M05 C23 C24 single 1.440 0.020
M05 H8C1 C8 single 1.092 0.020
M05 H8C2 C8 single 1.092 0.020
M05 H2C1 C2 single 1.092 0.020
M05 H2C2 C2 single 1.092 0.020
M05 H3C1 C3 single 1.092 0.020
M05 H3C2 C3 single 1.092 0.020
M05 H4C1 C4 single 1.092 0.020
M05 H4C2 C4 single 1.092 0.020
M05 H6N1 N6 single 1.033 0.020
M05 H6N2 N6 single 1.033 0.020
M05 H171 C17 single 1.092 0.020
M05 H172 C17 single 1.092 0.020
M05 H10 C10 single 1.083 0.020
M05 H15 C15 single 1.083 0.020
M05 H11 C11 single 1.083 0.020
M05 H14 C14 single 1.083 0.020
M05 H18 C18 single 1.083 0.020
M05 H21 N21 single 1.040 0.020
M05 H22 C22 single 1.083 0.020
M05 H23 C23 single 1.083 0.020
M05 H4 N6 single 1.033 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
M05 CL1 C12 C11 120.000 3.000
M05 CL1 C12 C14 120.000 3.000
M05 C11 C12 C14 120.000 3.000
M05 C12 C11 H11 120.000 3.000
M05 C12 C11 C10 120.000 3.000
M05 H11 C11 C10 120.000 3.000
M05 C11 C10 H10 120.000 3.000
M05 C11 C10 C9 120.000 3.000
M05 H10 C10 C9 120.000 3.000
M05 C12 C14 H14 120.000 3.000
M05 C12 C14 C15 120.000 3.000
M05 H14 C14 C15 120.000 3.000
M05 C14 C15 H15 120.000 3.000
M05 C14 C15 C9 120.000 3.000
M05 H15 C15 C9 120.000 3.000
M05 C15 C9 C4 120.000 3.000
M05 C15 C9 C10 120.000 3.000
M05 C4 C9 C10 120.000 3.000
M05 C9 C4 H4C1 109.470 3.000
M05 C9 C4 H4C2 109.470 3.000
M05 C9 C4 C5 109.470 3.000
M05 H4C1 C4 H4C2 107.900 3.000
M05 H4C1 C4 C5 109.470 3.000
M05 H4C2 C4 C5 109.470 3.000
M05 C4 C5 N6 110.000 3.000
M05 C4 C5 C3 111.000 3.000
M05 C4 C5 C17 111.000 3.000
M05 N6 C5 C3 110.000 3.000
M05 N6 C5 C17 110.000 3.000
M05 C3 C5 C17 111.000 3.000
M05 C5 N6 H4 109.470 3.000
M05 C5 N6 H6N2 109.470 3.000
M05 C5 N6 H6N1 109.470 3.000
M05 H4 N6 H6N2 109.470 3.000
M05 H4 N6 H6N1 109.470 3.000
M05 H6N2 N6 H6N1 109.470 3.000
M05 C5 C3 H3C1 109.470 3.000
M05 C5 C3 H3C2 109.470 3.000
M05 C5 C3 C8 111.000 3.000
M05 H3C1 C3 H3C2 107.900 3.000
M05 H3C1 C3 C8 109.470 3.000
M05 H3C2 C3 C8 109.470 3.000
M05 C3 C8 H8C2 109.470 3.000
M05 C3 C8 H8C1 109.470 3.000
M05 C3 C8 N1 109.470 3.000
M05 H8C2 C8 H8C1 107.900 3.000
M05 H8C2 C8 N1 109.470 3.000
M05 H8C1 C8 N1 109.470 3.000
M05 C5 C17 H171 109.470 3.000
M05 C5 C17 H172 109.470 3.000
M05 C5 C17 C2 111.000 3.000
M05 H171 C17 H172 107.900 3.000
M05 H171 C17 C2 109.470 3.000
M05 H172 C17 C2 109.470 3.000
M05 C17 C2 H2C1 109.470 3.000
M05 C17 C2 H2C2 109.470 3.000
M05 C17 C2 N1 109.470 3.000
M05 H2C1 C2 H2C2 107.900 3.000
M05 H2C1 C2 N1 109.470 3.000
M05 H2C2 C2 N1 109.470 3.000
M05 C2 N1 C16 109.500 3.000
M05 C2 N1 C8 109.470 3.000
M05 C16 N1 C8 109.500 3.000
M05 N1 C16 C24 120.000 3.000
M05 N1 C16 N17 120.000 3.000
M05 C24 C16 N17 120.000 3.000
M05 C16 C24 C23 132.000 3.000
M05 C16 C24 C20 120.000 3.000
M05 C23 C24 C20 120.000 3.000
M05 C24 C23 H23 108.000 3.000
M05 C24 C23 C22 108.000 3.000
M05 H23 C23 C22 126.000 3.000
M05 C23 C22 H22 126.000 3.000
M05 C23 C22 N21 108.000 3.000
M05 H22 C22 N21 126.000 3.000
M05 C22 N21 H21 126.000 3.000
M05 C22 N21 C20 108.000 3.000
M05 H21 N21 C20 126.000 3.000
M05 C24 C20 N19 120.000 3.000
M05 C24 C20 N21 108.000 3.000
M05 N19 C20 N21 132.000 3.000
M05 C20 N19 C18 120.000 3.000
M05 N19 C18 H18 120.000 3.000
M05 N19 C18 N17 120.000 3.000
M05 H18 C18 N17 120.000 3.000
M05 C18 N17 C16 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
M05 CONST_1 CL1 C12 C11 C10 180.000 0.000 0
M05 CONST_2 C12 C11 C10 C9 0.000 0.000 0
M05 CONST_3 CL1 C12 C14 C15 180.000 0.000 0
M05 CONST_4 C12 C14 C15 C9 0.000 0.000 0
M05 CONST_5 C14 C15 C9 C4 180.000 0.000 0
M05 CONST_6 C15 C9 C10 C11 0.000 0.000 0
M05 var_1 C15 C9 C4 C5 120.017 20.000 2
M05 var_2 C9 C4 C5 C17 -175.862 20.000 1
M05 var_3 C4 C5 N6 H6N1 59.916 20.000 1
M05 var_4 C4 C5 C3 C8 -60.000 20.000 1
M05 var_5 C5 C3 C8 N1 -60.000 20.000 3
M05 var_6 C4 C5 C17 C2 60.000 20.000 1
M05 var_7 C5 C17 C2 N1 60.000 20.000 3
M05 var_8 C17 C2 N1 C16 90.000 20.000 1
M05 var_9 C2 N1 C8 C3 60.000 20.000 1
M05 var_10 C2 N1 C16 C24 35.958 20.000 1
M05 CONST_7 N1 C16 N17 C18 180.000 0.000 0
M05 CONST_8 N1 C16 C24 C20 180.000 0.000 0
M05 CONST_9 C16 C24 C23 C22 180.000 0.000 0
M05 CONST_10 C24 C23 C22 N21 0.000 0.000 0
M05 CONST_11 C23 C22 N21 C20 0.000 0.000 0
M05 CONST_12 C16 C24 C20 N19 0.000 0.000 0
M05 CONST_13 C24 C20 N21 C22 0.000 0.000 0
M05 CONST_14 C24 C20 N19 C18 0.000 0.000 0
M05 CONST_15 C20 N19 C18 N17 0.000 0.000 0
M05 CONST_16 N19 C18 N17 C16 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
M05 chir_01 N1 C8 C2 C16 positiv
M05 chir_02 C5 C4 N6 C3 positiv
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
M05 plan-1 C9 0.020
M05 plan-1 C4 0.020
M05 plan-1 C10 0.020
M05 plan-1 C15 0.020
M05 plan-1 C11 0.020
M05 plan-1 C12 0.020
M05 plan-1 C14 0.020
M05 plan-1 H10 0.020
M05 plan-1 H11 0.020
M05 plan-1 CL1 0.020
M05 plan-1 H14 0.020
M05 plan-1 H15 0.020
M05 plan-2 C16 0.020
M05 plan-2 N1 0.020
M05 plan-2 N17 0.020
M05 plan-2 C24 0.020
M05 plan-2 C18 0.020
M05 plan-2 N19 0.020
M05 plan-2 H18 0.020
M05 plan-2 C20 0.020
M05 plan-2 N21 0.020
M05 plan-2 C22 0.020
M05 plan-2 C23 0.020
M05 plan-2 H21 0.020
M05 plan-2 H22 0.020
M05 plan-2 H23 0.020
# ------------------------------------------------------
|
