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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
GVQ GVQ '(2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHA' non-polymer 30 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GVQ
#
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
GVQ CL1 CL CL 0.000 0.000 0.000 0.000
GVQ C3 C CR6 0.000 -1.296 0.218 -1.110
GVQ C2 C CR16 0.000 -1.571 -0.764 -2.062
GVQ H2 H H 0.000 -0.968 -1.662 -2.103
GVQ C4 C CR16 0.000 -2.072 1.375 -1.058
GVQ H4 H H 0.000 -1.858 2.138 -0.319
GVQ C14 C CR16 0.000 -3.124 1.552 -1.957
GVQ H14 H H 0.000 -3.736 2.445 -1.927
GVQ C13 C CR6 0.000 -3.364 0.564 -2.880
GVQ C1 C CR16 0.000 -2.623 -0.588 -2.961
GVQ H1 H H 0.000 -2.848 -1.342 -3.705
GVQ C9 C CH1 0.000 -4.523 0.759 -3.871
GVQ H9 H H 0.000 -4.189 0.304 -4.814
GVQ C15 C CH2 0.000 -4.773 2.264 -4.192
GVQ H151 H H 0.000 -3.821 2.720 -4.470
GVQ H152 H H 0.000 -5.159 2.749 -3.293
GVQ N1 N NH2 0.000 -5.721 2.424 -5.273
GVQ H1N2 H H 0.000 -6.494 1.781 -5.365
GVQ H1N1 H H 0.000 -5.609 3.179 -5.933
GVQ C12 C CR6 0.000 -5.748 0.009 -3.471
GVQ C11 C CR16 0.000 -6.115 -0.060 -2.126
GVQ H11 H H 0.000 -5.510 0.431 -1.374
GVQ C5 C CR16 0.000 -7.261 -0.762 -1.751
GVQ H5 H H 0.000 -7.545 -0.816 -0.708
GVQ C8 C CR16 0.000 -6.527 -0.622 -4.440
GVQ H8 H H 0.000 -6.243 -0.568 -5.483
GVQ C7 C CR16 0.000 -7.674 -1.324 -4.065
GVQ H7 H H 0.000 -8.279 -1.815 -4.817
GVQ C6 C CR16 0.000 -8.040 -1.393 -2.720
GVQ H6 H H 0.000 -8.930 -1.937 -2.429
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
GVQ CL1 n/a C3 START
GVQ C3 CL1 C4 .
GVQ C2 C3 H2 .
GVQ H2 C2 . .
GVQ C4 C3 C14 .
GVQ H4 C4 . .
GVQ C14 C4 C13 .
GVQ H14 C14 . .
GVQ C13 C14 C9 .
GVQ C1 C13 H1 .
GVQ H1 C1 . .
GVQ C9 C13 C12 .
GVQ H9 C9 . .
GVQ C15 C9 N1 .
GVQ H151 C15 . .
GVQ H152 C15 . .
GVQ N1 C15 H1N1 .
GVQ H1N2 N1 . .
GVQ H1N1 N1 . .
GVQ C12 C9 C8 .
GVQ C11 C12 C5 .
GVQ H11 C11 . .
GVQ C5 C11 H5 .
GVQ H5 C5 . .
GVQ C8 C12 C7 .
GVQ H8 C8 . .
GVQ C7 C8 C6 .
GVQ H7 C7 . .
GVQ C6 C7 H6 .
GVQ H6 C6 . END
GVQ C1 C2 . ADD
GVQ C5 C6 . 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
GVQ C1 C2 single 1.390 0.020
GVQ C2 C3 double 1.390 0.020
GVQ C4 C3 single 1.390 0.020
GVQ C5 C6 single 1.390 0.020
GVQ C6 C7 double 1.390 0.020
GVQ C7 C8 single 1.390 0.020
GVQ C5 C11 double 1.390 0.020
GVQ C8 C12 double 1.390 0.020
GVQ C12 C9 single 1.480 0.020
GVQ C11 C12 single 1.390 0.020
GVQ C1 C13 double 1.390 0.020
GVQ C9 C13 single 1.480 0.020
GVQ C14 C4 double 1.390 0.020
GVQ C13 C14 single 1.390 0.020
GVQ C15 C9 single 1.524 0.020
GVQ N1 C15 single 1.450 0.020
GVQ C3 CL1 single 1.795 0.020
GVQ H1 C1 single 1.083 0.020
GVQ H2 C2 single 1.083 0.020
GVQ H4 C4 single 1.083 0.020
GVQ H14 C14 single 1.083 0.020
GVQ H5 C5 single 1.083 0.020
GVQ H6 C6 single 1.083 0.020
GVQ H11 C11 single 1.083 0.020
GVQ H7 C7 single 1.083 0.020
GVQ H8 C8 single 1.083 0.020
GVQ H9 C9 single 1.099 0.020
GVQ H151 C15 single 1.092 0.020
GVQ H152 C15 single 1.092 0.020
GVQ H1N1 N1 single 1.010 0.020
GVQ H1N2 N1 single 1.010 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
GVQ CL1 C3 C2 120.000 3.000
GVQ CL1 C3 C4 120.000 3.000
GVQ C2 C3 C4 120.000 3.000
GVQ C3 C2 H2 120.000 3.000
GVQ C3 C2 C1 120.000 3.000
GVQ H2 C2 C1 120.000 3.000
GVQ C3 C4 H4 120.000 3.000
GVQ C3 C4 C14 120.000 3.000
GVQ H4 C4 C14 120.000 3.000
GVQ C4 C14 H14 120.000 3.000
GVQ C4 C14 C13 120.000 3.000
GVQ H14 C14 C13 120.000 3.000
GVQ C14 C13 C1 120.000 3.000
GVQ C14 C13 C9 120.000 3.000
GVQ C1 C13 C9 120.000 3.000
GVQ C13 C1 H1 120.000 3.000
GVQ C13 C1 C2 120.000 3.000
GVQ H1 C1 C2 120.000 3.000
GVQ C13 C9 H9 109.470 3.000
GVQ C13 C9 C15 109.470 3.000
GVQ C13 C9 C12 109.500 3.000
GVQ H9 C9 C15 108.340 3.000
GVQ H9 C9 C12 109.470 3.000
GVQ C15 C9 C12 109.470 3.000
GVQ C9 C15 H151 109.470 3.000
GVQ C9 C15 H152 109.470 3.000
GVQ C9 C15 N1 109.470 3.000
GVQ H151 C15 H152 107.900 3.000
GVQ H151 C15 N1 109.470 3.000
GVQ H152 C15 N1 109.470 3.000
GVQ C15 N1 H1N2 120.000 3.000
GVQ C15 N1 H1N1 120.000 3.000
GVQ H1N2 N1 H1N1 120.000 3.000
GVQ C9 C12 C11 120.000 3.000
GVQ C9 C12 C8 120.000 3.000
GVQ C11 C12 C8 120.000 3.000
GVQ C12 C11 H11 120.000 3.000
GVQ C12 C11 C5 120.000 3.000
GVQ H11 C11 C5 120.000 3.000
GVQ C11 C5 H5 120.000 3.000
GVQ C11 C5 C6 120.000 3.000
GVQ H5 C5 C6 120.000 3.000
GVQ C12 C8 H8 120.000 3.000
GVQ C12 C8 C7 120.000 3.000
GVQ H8 C8 C7 120.000 3.000
GVQ C8 C7 H7 120.000 3.000
GVQ C8 C7 C6 120.000 3.000
GVQ H7 C7 C6 120.000 3.000
GVQ C7 C6 H6 120.000 3.000
GVQ C7 C6 C5 120.000 3.000
GVQ H6 C6 C5 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
GVQ CONST_1 CL1 C3 C2 C1 180.000 0.000 0
GVQ CONST_2 CL1 C3 C4 C14 180.000 0.000 0
GVQ CONST_3 C3 C4 C14 C13 0.000 0.000 0
GVQ CONST_4 C4 C14 C13 C9 180.000 0.000 0
GVQ CONST_5 C14 C13 C1 C2 0.000 0.000 0
GVQ CONST_6 C13 C1 C2 C3 0.000 0.000 0
GVQ var_1 C14 C13 C9 C12 -100.187 20.000 1
GVQ var_2 C13 C9 C15 N1 171.199 20.000 3
GVQ var_3 C9 C15 N1 H1N1 -144.464 20.000 1
GVQ var_4 C13 C9 C12 C8 -140.869 20.000 1
GVQ CONST_7 C9 C12 C11 C5 180.000 0.000 0
GVQ CONST_8 C12 C11 C5 C6 0.000 0.000 0
GVQ CONST_9 C11 C5 C6 C7 0.000 0.000 0
GVQ CONST_10 C9 C12 C8 C7 180.000 0.000 0
GVQ CONST_11 C12 C8 C7 C6 0.000 0.000 0
GVQ CONST_12 C8 C7 C6 C5 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
GVQ chir_01 C9 C12 C13 C15 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
GVQ plan-1 C1 0.020
GVQ plan-1 C2 0.020
GVQ plan-1 C13 0.020
GVQ plan-1 H1 0.020
GVQ plan-1 C3 0.020
GVQ plan-1 C4 0.020
GVQ plan-1 C14 0.020
GVQ plan-1 H2 0.020
GVQ plan-1 CL1 0.020
GVQ plan-1 H4 0.020
GVQ plan-1 C9 0.020
GVQ plan-1 H14 0.020
GVQ plan-2 C5 0.020
GVQ plan-2 C6 0.020
GVQ plan-2 C11 0.020
GVQ plan-2 H5 0.020
GVQ plan-2 C7 0.020
GVQ plan-2 C8 0.020
GVQ plan-2 C12 0.020
GVQ plan-2 H6 0.020
GVQ plan-2 H7 0.020
GVQ plan-2 H8 0.020
GVQ plan-2 H11 0.020
GVQ plan-2 C9 0.020
GVQ plan-3 N1 0.020
GVQ plan-3 C15 0.020
GVQ plan-3 H1N1 0.020
GVQ plan-3 H1N2 0.020
# ------------------------------------------------------
|
