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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
MMG MMG '4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin' non-polymer 37 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MMG
#
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
MMG O24 O OC -0.500 0.000 0.000 0.000
MMG C20 C C 0.000 -0.956 -0.460 0.663
MMG O23 O OC -0.500 -0.767 -1.406 1.459
MMG C15 C CR6 0.000 -2.305 0.112 0.504
MMG C8 C CR16 0.000 -3.375 -0.403 1.245
MMG H8 H H 0.000 -3.212 -1.221 1.935
MMG C9 C CR16 0.000 -2.518 1.169 -0.387
MMG H9 H H 0.000 -1.690 1.568 -0.961
MMG C7 C CR16 0.000 -3.768 1.698 -0.533
MMG H7 H H 0.000 -3.931 2.519 -1.220
MMG C14 C CR6 0.000 -4.837 1.180 0.203
MMG C6 C CR16 0.000 -4.625 0.128 1.097
MMG H6 H H 0.000 -5.452 -0.267 1.673
MMG C18 C CR5 0.000 -6.191 1.754 0.043
MMG C11 C CR15 0.000 -6.528 3.067 0.098
MMG H11 H H 0.000 -5.836 3.882 0.269
MMG N21 N NR15 0.000 -7.871 3.206 -0.095
MMG HN21 H H 0.000 -8.380 4.113 -0.098
MMG C19 C CR56 0.000 -8.458 1.976 -0.284
MMG C17 C CR56 0.000 -7.437 1.012 -0.207
MMG N22 N NRD6 0.000 -9.712 1.601 -0.506
MMG C12 C CR16 0.000 -10.039 0.338 -0.668
MMG H12 H H 0.000 -11.073 0.078 -0.859
MMG C16 C CR6 0.000 -9.080 -0.677 -0.599
MMG C10 C CR16 0.000 -7.749 -0.337 -0.363
MMG H10 H H 0.000 -6.981 -1.098 -0.304
MMG C13 C CR6 0.000 -9.475 -2.097 -0.772
MMG C5 C CR16 0.000 -8.513 -3.103 -0.703
MMG H5 H H 0.000 -7.476 -2.850 -0.521
MMG C3 C CR16 0.000 -8.885 -4.422 -0.866
MMG H3 H H 0.000 -8.138 -5.204 -0.821
MMG C1 C CR16 0.000 -10.211 -4.747 -1.087
MMG H1 H H 0.000 -10.501 -5.784 -1.199
MMG C2 C CR16 0.000 -11.169 -3.752 -1.164
MMG H2 H H 0.000 -12.205 -4.011 -1.348
MMG C4 C CR16 0.000 -10.808 -2.429 -1.008
MMG H4 H H 0.000 -11.558 -1.651 -1.068
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
MMG O24 n/a C20 START
MMG C20 O24 C15 .
MMG O23 C20 . .
MMG C15 C20 C9 .
MMG C8 C15 H8 .
MMG H8 C8 . .
MMG C9 C15 C7 .
MMG H9 C9 . .
MMG C7 C9 C14 .
MMG H7 C7 . .
MMG C14 C7 C18 .
MMG C6 C14 H6 .
MMG H6 C6 . .
MMG C18 C14 C11 .
MMG C11 C18 N21 .
MMG H11 C11 . .
MMG N21 C11 C19 .
MMG HN21 N21 . .
MMG C19 N21 N22 .
MMG C17 C19 . .
MMG N22 C19 C12 .
MMG C12 N22 C16 .
MMG H12 C12 . .
MMG C16 C12 C13 .
MMG C10 C16 H10 .
MMG H10 C10 . .
MMG C13 C16 C5 .
MMG C5 C13 C3 .
MMG H5 C5 . .
MMG C3 C5 C1 .
MMG H3 C3 . .
MMG C1 C3 C2 .
MMG H1 C1 . .
MMG C2 C1 C4 .
MMG H2 C2 . .
MMG C4 C2 H4 .
MMG H4 C4 . END
MMG C4 C13 . ADD
MMG C6 C8 . ADD
MMG C10 C17 . ADD
MMG C17 C18 . 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
MMG C4 C2 double 1.390 0.020
MMG C4 C13 single 1.390 0.020
MMG H4 C4 single 1.083 0.020
MMG C3 C5 single 1.390 0.020
MMG C5 C13 double 1.390 0.020
MMG H5 C5 single 1.083 0.020
MMG C6 C14 double 1.390 0.020
MMG C6 C8 single 1.390 0.020
MMG H6 C6 single 1.083 0.020
MMG C7 C9 double 1.390 0.020
MMG C14 C7 single 1.390 0.020
MMG H7 C7 single 1.083 0.020
MMG C8 C15 double 1.390 0.020
MMG H8 C8 single 1.083 0.020
MMG C10 C16 double 1.390 0.020
MMG C10 C17 single 1.390 0.020
MMG H10 C10 single 1.083 0.020
MMG C13 C16 single 1.487 0.020
MMG C9 C15 single 1.390 0.020
MMG C15 C20 single 1.500 0.020
MMG C17 C18 single 1.490 0.020
MMG C17 C19 double 1.490 0.020
MMG O23 C20 deloc 1.250 0.020
MMG C20 O24 deloc 1.250 0.020
MMG C1 C3 double 1.390 0.020
MMG C2 C1 single 1.390 0.020
MMG H1 C1 single 1.083 0.020
MMG H2 C2 single 1.083 0.020
MMG H3 C3 single 1.083 0.020
MMG H9 C9 single 1.083 0.020
MMG C11 C18 double 1.387 0.020
MMG N21 C11 single 1.350 0.020
MMG H11 C11 single 1.083 0.020
MMG C16 C12 single 1.390 0.020
MMG C12 N22 double 1.337 0.020
MMG H12 C12 single 1.083 0.020
MMG C18 C14 single 1.490 0.020
MMG N22 C19 single 1.355 0.020
MMG C19 N21 single 1.340 0.020
MMG HN21 N21 single 1.040 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
MMG O24 C20 O23 123.000 3.000
MMG O24 C20 C15 120.000 3.000
MMG O23 C20 C15 120.000 3.000
MMG C20 C15 C8 120.000 3.000
MMG C20 C15 C9 120.000 3.000
MMG C8 C15 C9 120.000 3.000
MMG C15 C8 H8 120.000 3.000
MMG C15 C8 C6 120.000 3.000
MMG H8 C8 C6 120.000 3.000
MMG C15 C9 H9 120.000 3.000
MMG C15 C9 C7 120.000 3.000
MMG H9 C9 C7 120.000 3.000
MMG C9 C7 H7 120.000 3.000
MMG C9 C7 C14 120.000 3.000
MMG H7 C7 C14 120.000 3.000
MMG C7 C14 C6 120.000 3.000
MMG C7 C14 C18 120.000 3.000
MMG C6 C14 C18 120.000 3.000
MMG C14 C6 H6 120.000 3.000
MMG C14 C6 C8 120.000 3.000
MMG H6 C6 C8 120.000 3.000
MMG C14 C18 C11 126.000 3.000
MMG C14 C18 C17 126.000 3.000
MMG C11 C18 C17 108.000 3.000
MMG C18 C11 H11 126.000 3.000
MMG C18 C11 N21 108.000 3.000
MMG H11 C11 N21 126.000 3.000
MMG C11 N21 HN21 126.000 3.000
MMG C11 N21 C19 108.000 3.000
MMG HN21 N21 C19 126.000 3.000
MMG N21 C19 C17 108.000 3.000
MMG N21 C19 N22 132.000 3.000
MMG C17 C19 N22 120.000 3.000
MMG C19 C17 C10 120.000 3.000
MMG C19 C17 C18 108.000 3.000
MMG C10 C17 C18 126.000 3.000
MMG C19 N22 C12 120.000 3.000
MMG N22 C12 H12 120.000 3.000
MMG N22 C12 C16 120.000 3.000
MMG H12 C12 C16 120.000 3.000
MMG C12 C16 C10 120.000 3.000
MMG C12 C16 C13 120.000 3.000
MMG C10 C16 C13 120.000 3.000
MMG C16 C10 H10 120.000 3.000
MMG C16 C10 C17 120.000 3.000
MMG H10 C10 C17 120.000 3.000
MMG C16 C13 C5 120.000 3.000
MMG C16 C13 C4 120.000 3.000
MMG C5 C13 C4 120.000 3.000
MMG C13 C5 H5 120.000 3.000
MMG C13 C5 C3 120.000 3.000
MMG H5 C5 C3 120.000 3.000
MMG C5 C3 H3 120.000 3.000
MMG C5 C3 C1 120.000 3.000
MMG H3 C3 C1 120.000 3.000
MMG C3 C1 H1 120.000 3.000
MMG C3 C1 C2 120.000 3.000
MMG H1 C1 C2 120.000 3.000
MMG C1 C2 H2 120.000 3.000
MMG C1 C2 C4 120.000 3.000
MMG H2 C2 C4 120.000 3.000
MMG C2 C4 H4 120.000 3.000
MMG C2 C4 C13 120.000 3.000
MMG H4 C4 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
MMG var_1 O24 C20 C15 C9 0.033 20.000 1
MMG CONST_1 C20 C15 C8 C6 180.000 0.000 0
MMG CONST_2 C20 C15 C9 C7 180.000 0.000 0
MMG CONST_3 C15 C9 C7 C14 0.000 0.000 0
MMG CONST_4 C9 C7 C14 C18 180.000 0.000 0
MMG CONST_5 C7 C14 C6 C8 0.000 0.000 0
MMG CONST_6 C14 C6 C8 C15 0.000 0.000 0
MMG var_2 C7 C14 C18 C11 -49.975 20.000 1
MMG CONST_7 C14 C18 C11 N21 180.000 0.000 0
MMG CONST_8 C18 C11 N21 C19 0.000 0.000 0
MMG CONST_9 C11 N21 C19 N22 180.000 0.000 0
MMG CONST_10 N21 C19 C17 C10 180.000 0.000 0
MMG CONST_11 C19 C17 C18 C14 180.000 0.000 0
MMG CONST_12 N21 C19 N22 C12 180.000 0.000 0
MMG CONST_13 C19 N22 C12 C16 0.000 0.000 0
MMG CONST_14 N22 C12 C16 C13 180.000 0.000 0
MMG CONST_15 C12 C16 C10 C17 0.000 0.000 0
MMG CONST_16 C16 C10 C17 C19 0.000 0.000 0
MMG CONST_17 C12 C16 C13 C5 180.000 0.000 0
MMG CONST_18 C16 C13 C5 C3 180.000 0.000 0
MMG CONST_19 C13 C5 C3 C1 0.000 0.000 0
MMG CONST_20 C5 C3 C1 C2 0.000 0.000 0
MMG CONST_21 C3 C1 C2 C4 0.000 0.000 0
MMG CONST_22 C1 C2 C4 C13 0.000 0.000 0
MMG CONST_23 C2 C4 C13 C16 180.000 0.000 0
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
MMG plan-1 C4 0.020
MMG plan-1 C13 0.020
MMG plan-1 C2 0.020
MMG plan-1 H4 0.020
MMG plan-1 C5 0.020
MMG plan-1 C1 0.020
MMG plan-1 C3 0.020
MMG plan-1 H5 0.020
MMG plan-1 C16 0.020
MMG plan-1 H1 0.020
MMG plan-1 H2 0.020
MMG plan-1 H3 0.020
MMG plan-2 C6 0.020
MMG plan-2 C8 0.020
MMG plan-2 C14 0.020
MMG plan-2 H6 0.020
MMG plan-2 C7 0.020
MMG plan-2 C15 0.020
MMG plan-2 C9 0.020
MMG plan-2 H7 0.020
MMG plan-2 H8 0.020
MMG plan-2 C20 0.020
MMG plan-2 H9 0.020
MMG plan-2 C18 0.020
MMG plan-3 C10 0.020
MMG plan-3 C17 0.020
MMG plan-3 C16 0.020
MMG plan-3 H10 0.020
MMG plan-3 C12 0.020
MMG plan-3 N22 0.020
MMG plan-3 C18 0.020
MMG plan-3 C19 0.020
MMG plan-3 C11 0.020
MMG plan-3 N21 0.020
MMG plan-3 H11 0.020
MMG plan-3 H12 0.020
MMG plan-3 C13 0.020
MMG plan-3 C14 0.020
MMG plan-3 HN21 0.020
MMG plan-4 C20 0.020
MMG plan-4 C15 0.020
MMG plan-4 O23 0.020
MMG plan-4 O24 0.020
# ------------------------------------------------------
|
