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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
PDB PDB '1-(2-methylphenyl)-6-[(2R)-3,3,3-tri' non-polymer 39 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PDB
#
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
PDB O17 O O 0.000 0.000 0.000 0.000
PDB C16 C CR6 0.000 -1.200 0.223 -0.012
PDB C12 C CR56 0.000 -2.167 -0.840 0.278
PDB C10 C CR15 0.000 -2.071 -2.209 0.593
PDB H10 H H 0.000 -1.152 -2.775 0.689
PDB N9 N NRD5 0.000 -3.278 -2.679 0.749
PDB N15 N NRD6 0.000 -1.671 1.455 -0.291
PDB C14 C CR6 0.000 -2.951 1.706 -0.303
PDB C18 C CH2 0.000 -3.405 3.107 -0.621
PDB H18 H H 0.000 -3.973 3.505 0.222
PDB H18A H H 0.000 -4.038 3.091 -1.510
PDB C19 C CH1 0.000 -2.183 3.993 -0.878
PDB H19 H H 0.000 -1.502 3.937 -0.017
PDB C20 C CH3 0.000 -1.457 3.507 -2.134
PDB H20B H H 0.000 -2.113 3.560 -2.965
PDB H20A H H 0.000 -0.612 4.120 -2.314
PDB H20 H H 0.000 -1.143 2.505 -1.997
PDB C21 C CT 0.000 -2.636 5.440 -1.078
PDB F7 F F 0.000 -3.300 5.884 0.071
PDB F6 F F 0.000 -1.519 6.250 -1.313
PDB F5 F F 0.000 -3.502 5.511 -2.174
PDB N13 N NR16 0.000 -3.885 0.773 -0.046
PDB HN13 H H 0.000 -4.892 1.033 -0.070
PDB C11 C CR56 0.000 -3.526 -0.516 0.248
PDB N8 N NR5 0.000 -4.206 -1.650 0.544
PDB C7 C CR6 0.000 -5.599 -1.773 0.626
PDB C2 C CR6 0.000 -6.243 -2.825 -0.013
PDB CL1 C CH3 0.000 -5.445 -3.835 -0.794
PDB HL1B H H 0.000 -6.062 -4.281 -1.531
PDB HL1A H H 0.000 -4.627 -3.353 -1.264
PDB HL1 H H 0.000 -5.083 -4.583 -0.138
PDB C6 C CR16 0.000 -6.340 -0.841 1.340
PDB H6 H H 0.000 -5.841 -0.014 1.832
PDB C5 C CR16 0.000 -7.712 -0.968 1.424
PDB H5 H H 0.000 -8.290 -0.244 1.986
PDB C4 C CR16 0.000 -8.350 -2.019 0.790
PDB H4 H H 0.000 -9.427 -2.116 0.856
PDB C3 C CR16 0.000 -7.616 -2.946 0.073
PDB H3 H H 0.000 -8.119 -3.768 -0.422
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
PDB O17 n/a C16 START
PDB C16 O17 N15 .
PDB C12 C16 C10 .
PDB C10 C12 N9 .
PDB H10 C10 . .
PDB N9 C10 . .
PDB N15 C16 C14 .
PDB C14 N15 N13 .
PDB C18 C14 C19 .
PDB H18 C18 . .
PDB H18A C18 . .
PDB C19 C18 C21 .
PDB H19 C19 . .
PDB C20 C19 H20 .
PDB H20B C20 . .
PDB H20A C20 . .
PDB H20 C20 . .
PDB C21 C19 F5 .
PDB F7 C21 . .
PDB F6 C21 . .
PDB F5 C21 . .
PDB N13 C14 C11 .
PDB HN13 N13 . .
PDB C11 N13 N8 .
PDB N8 C11 C7 .
PDB C7 N8 C6 .
PDB C2 C7 CL1 .
PDB CL1 C2 HL1 .
PDB HL1B CL1 . .
PDB HL1A CL1 . .
PDB HL1 CL1 . .
PDB C6 C7 C5 .
PDB H6 C6 . .
PDB C5 C6 C4 .
PDB H5 C5 . .
PDB C4 C5 C3 .
PDB H4 C4 . .
PDB C3 C4 H3 .
PDB H3 C3 . END
PDB C2 C3 . ADD
PDB N8 N9 . ADD
PDB C11 C12 . 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
PDB C2 C3 double 1.390 0.020
PDB CL1 C2 single 1.506 0.020
PDB C2 C7 single 1.487 0.020
PDB C3 C4 single 1.390 0.020
PDB H3 C3 single 1.083 0.020
PDB C4 C5 double 1.390 0.020
PDB H4 C4 single 1.083 0.020
PDB C5 C6 single 1.390 0.020
PDB H5 C5 single 1.083 0.020
PDB F5 C21 single 1.320 0.020
PDB C6 C7 double 1.390 0.020
PDB H6 C6 single 1.083 0.020
PDB F6 C21 single 1.320 0.020
PDB C7 N8 single 1.337 0.020
PDB F7 C21 single 1.320 0.020
PDB N8 C11 single 1.337 0.020
PDB N8 N9 single 1.402 0.020
PDB N9 C10 double 1.350 0.020
PDB C10 C12 single 1.440 0.020
PDB H10 C10 single 1.083 0.020
PDB C11 N13 single 1.337 0.020
PDB C11 C12 double 1.490 0.020
PDB C12 C16 single 1.490 0.020
PDB N13 C14 single 1.337 0.020
PDB HN13 N13 single 1.040 0.020
PDB C18 C14 single 1.511 0.020
PDB C14 N15 double 1.350 0.020
PDB N15 C16 single 1.350 0.020
PDB C16 O17 double 1.250 0.020
PDB C19 C18 single 1.524 0.020
PDB H18 C18 single 1.092 0.020
PDB H18A C18 single 1.092 0.020
PDB C20 C19 single 1.524 0.020
PDB C21 C19 single 1.524 0.020
PDB H19 C19 single 1.099 0.020
PDB H20 C20 single 1.059 0.020
PDB H20A C20 single 1.059 0.020
PDB H20B C20 single 1.059 0.020
PDB HL1 CL1 single 1.059 0.020
PDB HL1A CL1 single 1.059 0.020
PDB HL1B CL1 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
PDB O17 C16 C12 120.000 3.000
PDB O17 C16 N15 120.000 3.000
PDB C12 C16 N15 120.000 3.000
PDB C16 C12 C10 132.000 3.000
PDB C16 C12 C11 120.000 3.000
PDB C10 C12 C11 120.000 3.000
PDB C12 C10 H10 108.000 3.000
PDB C12 C10 N9 108.000 3.000
PDB H10 C10 N9 126.000 3.000
PDB C10 N9 N8 108.000 3.000
PDB C16 N15 C14 120.000 3.000
PDB N15 C14 C18 120.000 3.000
PDB N15 C14 N13 120.000 3.000
PDB C18 C14 N13 120.000 3.000
PDB C14 C18 H18 109.470 3.000
PDB C14 C18 H18A 109.470 3.000
PDB C14 C18 C19 109.470 3.000
PDB H18 C18 H18A 107.900 3.000
PDB H18 C18 C19 109.470 3.000
PDB H18A C18 C19 109.470 3.000
PDB C18 C19 H19 108.340 3.000
PDB C18 C19 C20 111.000 3.000
PDB C18 C19 C21 111.000 3.000
PDB H19 C19 C20 108.340 3.000
PDB H19 C19 C21 108.340 3.000
PDB C20 C19 C21 111.000 3.000
PDB C19 C20 H20B 109.470 3.000
PDB C19 C20 H20A 109.470 3.000
PDB C19 C20 H20 109.470 3.000
PDB H20B C20 H20A 109.470 3.000
PDB H20B C20 H20 109.470 3.000
PDB H20A C20 H20 109.470 3.000
PDB C19 C21 F7 109.470 3.000
PDB C19 C21 F6 109.470 3.000
PDB C19 C21 F5 109.470 3.000
PDB F7 C21 F6 109.470 3.000
PDB F7 C21 F5 109.470 3.000
PDB F6 C21 F5 109.470 3.000
PDB C14 N13 HN13 120.000 3.000
PDB C14 N13 C11 120.000 3.000
PDB HN13 N13 C11 120.000 3.000
PDB N13 C11 N8 132.000 3.000
PDB N13 C11 C12 120.000 3.000
PDB N8 C11 C12 108.000 3.000
PDB C11 N8 C7 108.000 3.000
PDB C11 N8 N9 108.000 3.000
PDB C7 N8 N9 108.000 3.000
PDB N8 C7 C2 132.000 3.000
PDB N8 C7 C6 132.000 3.000
PDB C2 C7 C6 120.000 3.000
PDB C7 C2 CL1 120.000 3.000
PDB C7 C2 C3 120.000 3.000
PDB CL1 C2 C3 120.000 3.000
PDB C2 CL1 HL1B 109.470 3.000
PDB C2 CL1 HL1A 109.470 3.000
PDB C2 CL1 HL1 109.470 3.000
PDB HL1B CL1 HL1A 109.470 3.000
PDB HL1B CL1 HL1 109.470 3.000
PDB HL1A CL1 HL1 109.470 3.000
PDB C7 C6 H6 120.000 3.000
PDB C7 C6 C5 120.000 3.000
PDB H6 C6 C5 120.000 3.000
PDB C6 C5 H5 120.000 3.000
PDB C6 C5 C4 120.000 3.000
PDB H5 C5 C4 120.000 3.000
PDB C5 C4 H4 120.000 3.000
PDB C5 C4 C3 120.000 3.000
PDB H4 C4 C3 120.000 3.000
PDB C4 C3 H3 120.000 3.000
PDB C4 C3 C2 120.000 3.000
PDB H3 C3 C2 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
PDB CONST_1 O17 C16 C12 C10 0.000 0.000 0
PDB CONST_2 C16 C12 C10 N9 180.000 0.000 0
PDB CONST_3 C12 C10 N9 N8 0.000 0.000 0
PDB CONST_4 O17 C16 N15 C14 180.000 0.000 0
PDB CONST_5 C16 N15 C14 N13 0.000 0.000 0
PDB var_1 N15 C14 C18 C19 -0.029 20.000 2
PDB var_2 C14 C18 C19 C21 -175.003 20.000 3
PDB var_3 C18 C19 C20 H20 -60.046 20.000 3
PDB var_4 C18 C19 C21 F5 -60.001 20.000 1
PDB CONST_6 N15 C14 N13 C11 0.000 0.000 0
PDB CONST_7 C14 N13 C11 N8 180.000 0.000 0
PDB CONST_8 N13 C11 C12 C16 0.000 0.000 0
PDB CONST_9 N13 C11 N8 C7 0.000 0.000 0
PDB CONST_10 C11 N8 N9 C10 0.000 0.000 0
PDB var_5 C11 N8 C7 C6 -47.372 20.000 1
PDB CONST_11 N8 C7 C2 CL1 0.000 0.000 0
PDB CONST_12 C7 C2 C3 C4 0.000 0.000 0
PDB var_6 C7 C2 CL1 HL1 84.669 20.000 1
PDB CONST_13 N8 C7 C6 C5 180.000 0.000 0
PDB CONST_14 C7 C6 C5 C4 0.000 0.000 0
PDB CONST_15 C6 C5 C4 C3 0.000 0.000 0
PDB CONST_16 C5 C4 C3 C2 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
PDB chir_01 C19 C18 C20 C21 negativ
PDB chir_02 C21 F5 F6 F7 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
PDB plan-1 C2 0.020
PDB plan-1 C3 0.020
PDB plan-1 C7 0.020
PDB plan-1 CL1 0.020
PDB plan-1 C4 0.020
PDB plan-1 C5 0.020
PDB plan-1 C6 0.020
PDB plan-1 H3 0.020
PDB plan-1 H4 0.020
PDB plan-1 H5 0.020
PDB plan-1 H6 0.020
PDB plan-1 N8 0.020
PDB plan-2 N8 0.020
PDB plan-2 C7 0.020
PDB plan-2 N9 0.020
PDB plan-2 C11 0.020
PDB plan-2 C10 0.020
PDB plan-2 C12 0.020
PDB plan-2 H10 0.020
PDB plan-2 N13 0.020
PDB plan-2 C14 0.020
PDB plan-2 N15 0.020
PDB plan-2 C16 0.020
PDB plan-2 HN13 0.020
PDB plan-2 C18 0.020
PDB plan-2 O17 0.020
# ------------------------------------------------------
|
