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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
M03 M03 '1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[' non-polymer 44 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M03
#
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
M03 CL1 CL CL 0.000 0.000 0.000 0.000
M03 C12 C CR6 0.000 -1.613 -0.326 0.555
M03 C11 C CR16 0.000 -1.834 -0.666 1.882
M03 H11 H H 0.000 -0.994 -0.770 2.558
M03 C10 C CR16 0.000 -3.119 -0.873 2.347
M03 H10 H H 0.000 -3.278 -1.135 3.386
M03 C14 C CR16 0.000 -2.689 -0.219 -0.313
M03 H14 H H 0.000 -2.521 0.038 -1.352
M03 C15 C CR16 0.000 -3.979 -0.440 0.147
M03 H15 H H 0.000 -4.812 -0.375 -0.541
M03 C9 C CR6 0.000 -4.214 -0.747 1.493
M03 C4 C CT 0.000 -5.639 -0.990 2.045
M03 C3 C CH2 0.000 -6.711 -0.436 1.103
M03 HA1 H H 0.000 -7.689 -0.712 1.503
M03 HB2 H H 0.000 -6.575 -0.901 0.124
M03 C2 C CH2 0.000 -6.629 1.065 0.965
M03 HA2 H H 0.000 -7.415 1.403 0.286
M03 H2C1 H H 0.000 -5.654 1.331 0.550
M03 C5 C CH2 0.000 -5.925 -2.488 2.226
M03 HB1 H H 0.000 -6.991 -2.602 2.434
M03 HC2 H H 0.000 -5.349 -2.837 3.086
M03 N6 N NH2 0.000 -5.564 -3.293 1.025
M03 HD2 H H 0.000 -4.900 -4.061 1.095
M03 HC1 H H 0.000 -5.976 -3.086 0.118
M03 C7 C CH2 0.000 -5.832 -0.269 3.390
M03 H7C1 H H 0.000 -5.038 -0.593 4.066
M03 H7C2 H H 0.000 -6.800 -0.567 3.799
M03 C8 C CH2 0.000 -5.787 1.246 3.240
M03 H8C1 H H 0.000 -4.791 1.535 2.896
M03 H8C2 H H 0.000 -5.981 1.701 4.213
M03 N1 N N 0.000 -6.798 1.708 2.268
M03 C16 C CR6 0.000 -7.900 2.502 2.562
M03 C24 C CR56 0.000 -8.805 3.038 1.598
M03 C23 C CR15 0.000 -8.994 3.009 0.202
M03 H23 H H 0.000 -8.364 2.498 -0.516
M03 C22 C CR15 0.000 -10.121 3.746 -0.089
M03 H22 H H 0.000 -10.520 3.927 -1.080
M03 N21 N NR15 0.000 -10.646 4.204 1.068
M03 H21 H H 0.000 -11.502 4.789 1.152
M03 C20 C CR56 0.000 -9.870 3.776 2.113
M03 N19 N NRD6 0.000 -10.077 4.049 3.401
M03 C18 C CR16 0.000 -9.133 3.542 4.195
M03 H18 H H 0.000 -9.237 3.766 5.249
M03 N17 N NRD6 0.000 -8.076 2.793 3.862
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
M03 CL1 n/a C12 START
M03 C12 CL1 C14 .
M03 C11 C12 C10 .
M03 H11 C11 . .
M03 C10 C11 H10 .
M03 H10 C10 . .
M03 C14 C12 C15 .
M03 H14 C14 . .
M03 C15 C14 C9 .
M03 H15 C15 . .
M03 C9 C15 C4 .
M03 C4 C9 C7 .
M03 C3 C4 C2 .
M03 HA1 C3 . .
M03 HB2 C3 . .
M03 C2 C3 H2C1 .
M03 HA2 C2 . .
M03 H2C1 C2 . .
M03 C5 C4 N6 .
M03 HB1 C5 . .
M03 HC2 C5 . .
M03 N6 C5 HC1 .
M03 HD2 N6 . .
M03 HC1 N6 . .
M03 C7 C4 C8 .
M03 H7C1 C7 . .
M03 H7C2 C7 . .
M03 C8 C7 N1 .
M03 H8C1 C8 . .
M03 H8C2 C8 . .
M03 N1 C8 C16 .
M03 C16 N1 C24 .
M03 C24 C16 C20 .
M03 C23 C24 C22 .
M03 H23 C23 . .
M03 C22 C23 N21 .
M03 H22 C22 . .
M03 N21 C22 H21 .
M03 H21 N21 . .
M03 C20 C24 N19 .
M03 N19 C20 C18 .
M03 C18 N19 N17 .
M03 H18 C18 . .
M03 N17 C18 . END
M03 N1 C2 . ADD
M03 C9 C10 . ADD
M03 C16 N17 . ADD
M03 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
M03 N1 C2 single 1.455 0.020
M03 N1 C8 single 1.455 0.020
M03 C16 N1 single 1.400 0.020
M03 C2 C3 single 1.524 0.020
M03 C3 C4 single 1.524 0.020
M03 C5 C4 single 1.524 0.020
M03 C7 C4 single 1.524 0.020
M03 C4 C9 single 1.500 0.020
M03 N6 C5 single 1.450 0.020
M03 C8 C7 single 1.524 0.020
M03 C9 C10 single 1.390 0.020
M03 C9 C15 double 1.390 0.020
M03 C10 C11 double 1.390 0.020
M03 C11 C12 single 1.390 0.020
M03 C12 CL1 single 1.795 0.020
M03 C14 C12 double 1.390 0.020
M03 C15 C14 single 1.390 0.020
M03 C16 N17 single 1.350 0.020
M03 C24 C16 double 1.490 0.020
M03 N17 C18 double 1.337 0.020
M03 C18 N19 single 1.337 0.020
M03 N19 C20 double 1.355 0.020
M03 C20 N21 single 1.340 0.020
M03 C20 C24 single 1.490 0.020
M03 N21 C22 single 1.350 0.020
M03 C22 C23 double 1.380 0.020
M03 C23 C24 single 1.440 0.020
M03 H2C1 C2 single 1.092 0.020
M03 HA2 C2 single 1.092 0.020
M03 H8C1 C8 single 1.092 0.020
M03 H8C2 C8 single 1.092 0.020
M03 HA1 C3 single 1.092 0.020
M03 HB2 C3 single 1.092 0.020
M03 HB1 C5 single 1.092 0.020
M03 HC2 C5 single 1.092 0.020
M03 H7C1 C7 single 1.092 0.020
M03 H7C2 C7 single 1.092 0.020
M03 HC1 N6 single 1.010 0.020
M03 HD2 N6 single 1.010 0.020
M03 H10 C10 single 1.083 0.020
M03 H15 C15 single 1.083 0.020
M03 H11 C11 single 1.083 0.020
M03 H14 C14 single 1.083 0.020
M03 H18 C18 single 1.083 0.020
M03 H21 N21 single 1.040 0.020
M03 H22 C22 single 1.083 0.020
M03 H23 C23 single 1.083 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
M03 CL1 C12 C11 120.000 3.000
M03 CL1 C12 C14 120.000 3.000
M03 C11 C12 C14 120.000 3.000
M03 C12 C11 H11 120.000 3.000
M03 C12 C11 C10 120.000 3.000
M03 H11 C11 C10 120.000 3.000
M03 C11 C10 H10 120.000 3.000
M03 C11 C10 C9 120.000 3.000
M03 H10 C10 C9 120.000 3.000
M03 C12 C14 H14 120.000 3.000
M03 C12 C14 C15 120.000 3.000
M03 H14 C14 C15 120.000 3.000
M03 C14 C15 H15 120.000 3.000
M03 C14 C15 C9 120.000 3.000
M03 H15 C15 C9 120.000 3.000
M03 C15 C9 C4 120.000 3.000
M03 C15 C9 C10 120.000 3.000
M03 C4 C9 C10 120.000 3.000
M03 C9 C4 C3 109.500 3.000
M03 C9 C4 C5 109.500 3.000
M03 C9 C4 C7 109.500 3.000
M03 C3 C4 C5 111.000 3.000
M03 C3 C4 C7 111.000 3.000
M03 C5 C4 C7 111.000 3.000
M03 C4 C3 HA1 109.470 3.000
M03 C4 C3 HB2 109.470 3.000
M03 C4 C3 C2 111.000 3.000
M03 HA1 C3 HB2 107.900 3.000
M03 HA1 C3 C2 109.470 3.000
M03 HB2 C3 C2 109.470 3.000
M03 C3 C2 HA2 109.470 3.000
M03 C3 C2 H2C1 109.470 3.000
M03 C3 C2 N1 105.000 3.000
M03 HA2 C2 H2C1 107.900 3.000
M03 HA2 C2 N1 109.470 3.000
M03 H2C1 C2 N1 109.470 3.000
M03 C4 C5 HB1 109.470 3.000
M03 C4 C5 HC2 109.470 3.000
M03 C4 C5 N6 109.500 3.000
M03 HB1 C5 HC2 107.900 3.000
M03 HB1 C5 N6 109.470 3.000
M03 HC2 C5 N6 109.470 3.000
M03 C5 N6 HD2 120.000 3.000
M03 C5 N6 HC1 120.000 3.000
M03 HD2 N6 HC1 120.000 3.000
M03 C4 C7 H7C1 109.470 3.000
M03 C4 C7 H7C2 109.470 3.000
M03 C4 C7 C8 111.000 3.000
M03 H7C1 C7 H7C2 107.900 3.000
M03 H7C1 C7 C8 109.470 3.000
M03 H7C2 C7 C8 109.470 3.000
M03 C7 C8 H8C1 109.470 3.000
M03 C7 C8 H8C2 109.470 3.000
M03 C7 C8 N1 105.000 3.000
M03 H8C1 C8 H8C2 107.900 3.000
M03 H8C1 C8 N1 109.470 3.000
M03 H8C2 C8 N1 109.470 3.000
M03 C8 N1 C16 120.000 3.000
M03 C8 N1 C2 120.000 3.000
M03 C16 N1 C2 120.000 3.000
M03 N1 C16 C24 120.000 3.000
M03 N1 C16 N17 120.000 3.000
M03 C24 C16 N17 120.000 3.000
M03 C16 C24 C23 132.000 3.000
M03 C16 C24 C20 120.000 3.000
M03 C23 C24 C20 120.000 3.000
M03 C24 C23 H23 108.000 3.000
M03 C24 C23 C22 108.000 3.000
M03 H23 C23 C22 126.000 3.000
M03 C23 C22 H22 126.000 3.000
M03 C23 C22 N21 108.000 3.000
M03 H22 C22 N21 126.000 3.000
M03 C22 N21 H21 126.000 3.000
M03 C22 N21 C20 108.000 3.000
M03 H21 N21 C20 126.000 3.000
M03 C24 C20 N19 120.000 3.000
M03 C24 C20 N21 108.000 3.000
M03 N19 C20 N21 132.000 3.000
M03 C20 N19 C18 120.000 3.000
M03 N19 C18 H18 120.000 3.000
M03 N19 C18 N17 120.000 3.000
M03 H18 C18 N17 120.000 3.000
M03 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
M03 CONST_1 CL1 C12 C11 C10 180.000 0.000 0
M03 CONST_2 C12 C11 C10 C9 0.000 0.000 0
M03 CONST_3 CL1 C12 C14 C15 180.000 0.000 0
M03 CONST_4 C12 C14 C15 C9 0.000 0.000 0
M03 CONST_5 C14 C15 C9 C4 180.000 0.000 0
M03 CONST_6 C15 C9 C10 C11 0.000 0.000 0
M03 var_1 C15 C9 C4 C7 -136.090 20.000 1
M03 var_2 C9 C4 C3 C2 -60.000 20.000 1
M03 var_3 C4 C3 C2 N1 -60.000 20.000 3
M03 var_4 C9 C4 C5 N6 -48.566 20.000 1
M03 var_5 C4 C5 N6 HC1 -57.585 20.000 1
M03 var_6 C9 C4 C7 C8 60.000 20.000 1
M03 var_7 C4 C7 C8 N1 60.000 20.000 3
M03 var_8 C7 C8 N1 C16 120.000 20.000 1
M03 var_9 C8 N1 C2 C3 60.000 20.000 1
M03 var_10 C8 N1 C16 C24 174.250 20.000 1
M03 CONST_7 N1 C16 N17 C18 180.000 0.000 0
M03 CONST_8 N1 C16 C24 C20 180.000 0.000 0
M03 CONST_9 C16 C24 C23 C22 180.000 0.000 0
M03 CONST_10 C24 C23 C22 N21 0.000 0.000 0
M03 CONST_11 C23 C22 N21 C20 0.000 0.000 0
M03 CONST_12 C16 C24 C20 N19 0.000 0.000 0
M03 CONST_13 C24 C20 N21 C22 0.000 0.000 0
M03 CONST_14 C24 C20 N19 C18 0.000 0.000 0
M03 CONST_15 C20 N19 C18 N17 0.000 0.000 0
M03 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
M03 chir_01 C4 C3 C5 C7 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
M03 plan-1 N1 0.020
M03 plan-1 C2 0.020
M03 plan-1 C8 0.020
M03 plan-1 C16 0.020
M03 plan-2 N6 0.020
M03 plan-2 C5 0.020
M03 plan-2 HC1 0.020
M03 plan-2 HD2 0.020
M03 plan-3 C9 0.020
M03 plan-3 C4 0.020
M03 plan-3 C10 0.020
M03 plan-3 C15 0.020
M03 plan-3 C11 0.020
M03 plan-3 C12 0.020
M03 plan-3 C14 0.020
M03 plan-3 H10 0.020
M03 plan-3 H11 0.020
M03 plan-3 CL1 0.020
M03 plan-3 H14 0.020
M03 plan-3 H15 0.020
M03 plan-4 C16 0.020
M03 plan-4 N1 0.020
M03 plan-4 N17 0.020
M03 plan-4 C24 0.020
M03 plan-4 C18 0.020
M03 plan-4 N19 0.020
M03 plan-4 H18 0.020
M03 plan-4 C20 0.020
M03 plan-4 N21 0.020
M03 plan-4 C22 0.020
M03 plan-4 C23 0.020
M03 plan-4 H21 0.020
M03 plan-4 H22 0.020
M03 plan-4 H23 0.020
# ------------------------------------------------------
|
