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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
VGG VGG '1-tert-butyl-3-(3-methylbenzyl)-1H-p' non-polymer 43 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VGG
#
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
VGG N10 N NH2 0.000 0.000 0.000 0.000
VGG H101 H H 0.000 0.915 -0.431 0.079
VGG H102 H H 0.000 -0.066 1.012 -0.045
VGG C5 C CR6 0.000 -1.139 -0.779 -0.046
VGG N6 N NRD6 0.000 -1.072 -2.094 0.133
VGG C1 C CR16 0.000 -2.157 -2.847 0.090
VGG H1 H H 0.000 -2.055 -3.914 0.239
VGG N2 N NRD6 0.000 -3.355 -2.352 -0.128
VGG C4 C CR56 0.000 -2.400 -0.200 -0.284
VGG C3 C CR56 0.000 -3.526 -1.045 -0.320
VGG N7 N NR5 0.000 -4.604 -0.246 -0.562
VGG C19 C CT 0.000 -5.995 -0.693 -0.683
VGG C22 C CH3 0.000 -6.112 -1.684 -1.843
VGG H223 H H 0.000 -5.487 -2.520 -1.660
VGG H222 H H 0.000 -7.117 -2.009 -1.931
VGG H221 H H 0.000 -5.815 -1.212 -2.744
VGG C21 C CH3 0.000 -6.426 -1.376 0.616
VGG H213 H H 0.000 -5.801 -2.211 0.801
VGG H212 H H 0.000 -6.344 -0.691 1.420
VGG H211 H H 0.000 -7.431 -1.699 0.530
VGG C20 C CH3 0.000 -6.897 0.514 -0.948
VGG H203 H H 0.000 -6.599 0.988 -1.848
VGG H202 H H 0.000 -7.902 0.192 -1.036
VGG H201 H H 0.000 -6.815 1.200 -0.146
VGG C9 C CR5 0.000 -2.863 1.114 -0.510
VGG N8 N NRD5 0.000 -4.155 1.076 -0.670
VGG C11 C CH2 0.000 -2.006 2.353 -0.555
VGG H111 H H 0.000 -2.395 3.036 -1.314
VGG H112 H H 0.000 -0.980 2.076 -0.808
VGG C12 C CR6 0.000 -2.028 3.030 0.791
VGG C17 C CR16 0.000 -2.985 3.988 1.067
VGG H17 H H 0.000 -3.719 4.253 0.316
VGG C16 C CR16 0.000 -3.005 4.609 2.302
VGG H16 H H 0.000 -3.753 5.361 2.519
VGG C15 C CR16 0.000 -2.068 4.270 3.262
VGG H15 H H 0.000 -2.088 4.752 4.231
VGG C14 C CR6 0.000 -1.108 3.315 2.983
VGG C18 C CH3 0.000 -0.083 2.951 4.025
VGG H183 H H 0.000 -0.501 3.078 4.990
VGG H182 H H 0.000 0.208 1.940 3.897
VGG H181 H H 0.000 0.764 3.578 3.922
VGG C13 C CR16 0.000 -1.087 2.695 1.748
VGG H13 H H 0.000 -0.335 1.947 1.529
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
VGG N10 n/a C5 START
VGG H101 N10 . .
VGG H102 N10 . .
VGG C5 N10 C4 .
VGG N6 C5 C1 .
VGG C1 N6 N2 .
VGG H1 C1 . .
VGG N2 C1 . .
VGG C4 C5 C9 .
VGG C3 C4 N7 .
VGG N7 C3 C19 .
VGG C19 N7 C20 .
VGG C22 C19 H221 .
VGG H223 C22 . .
VGG H222 C22 . .
VGG H221 C22 . .
VGG C21 C19 H211 .
VGG H213 C21 . .
VGG H212 C21 . .
VGG H211 C21 . .
VGG C20 C19 H201 .
VGG H203 C20 . .
VGG H202 C20 . .
VGG H201 C20 . .
VGG C9 C4 C11 .
VGG N8 C9 . .
VGG C11 C9 C12 .
VGG H111 C11 . .
VGG H112 C11 . .
VGG C12 C11 C17 .
VGG C17 C12 C16 .
VGG H17 C17 . .
VGG C16 C17 C15 .
VGG H16 C16 . .
VGG C15 C16 C14 .
VGG H15 C15 . .
VGG C14 C15 C13 .
VGG C18 C14 H181 .
VGG H183 C18 . .
VGG H182 C18 . .
VGG H181 C18 . .
VGG C13 C14 H13 .
VGG H13 C13 . END
VGG N7 N8 . ADD
VGG C3 N2 . ADD
VGG C12 C13 . 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
VGG C20 C19 single 1.524 0.020
VGG C21 C19 single 1.524 0.020
VGG C22 C19 single 1.524 0.020
VGG C19 N7 single 1.485 0.020
VGG N7 N8 single 1.402 0.020
VGG N7 C3 single 1.337 0.020
VGG N8 C9 double 1.350 0.020
VGG C3 N2 single 1.355 0.020
VGG C3 C4 double 1.490 0.020
VGG N2 C1 double 1.337 0.020
VGG C1 N6 single 1.337 0.020
VGG N6 C5 double 1.350 0.020
VGG C5 N10 single 1.355 0.020
VGG C4 C5 single 1.490 0.020
VGG C9 C4 single 1.490 0.020
VGG C11 C9 single 1.510 0.020
VGG C12 C11 single 1.511 0.020
VGG C12 C13 single 1.390 0.020
VGG C17 C12 double 1.390 0.020
VGG C13 C14 double 1.390 0.020
VGG C16 C17 single 1.390 0.020
VGG C15 C16 double 1.390 0.020
VGG C14 C15 single 1.390 0.020
VGG C18 C14 single 1.506 0.020
VGG H201 C20 single 1.059 0.020
VGG H202 C20 single 1.059 0.020
VGG H203 C20 single 1.059 0.020
VGG H211 C21 single 1.059 0.020
VGG H212 C21 single 1.059 0.020
VGG H213 C21 single 1.059 0.020
VGG H221 C22 single 1.059 0.020
VGG H222 C22 single 1.059 0.020
VGG H223 C22 single 1.059 0.020
VGG H1 C1 single 1.083 0.020
VGG H101 N10 single 1.010 0.020
VGG H102 N10 single 1.010 0.020
VGG H111 C11 single 1.092 0.020
VGG H112 C11 single 1.092 0.020
VGG H13 C13 single 1.083 0.020
VGG H17 C17 single 1.083 0.020
VGG H16 C16 single 1.083 0.020
VGG H15 C15 single 1.083 0.020
VGG H181 C18 single 1.059 0.020
VGG H182 C18 single 1.059 0.020
VGG H183 C18 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
VGG H101 N10 H102 120.000 3.000
VGG H101 N10 C5 120.000 3.000
VGG H102 N10 C5 120.000 3.000
VGG N10 C5 N6 120.000 3.000
VGG N10 C5 C4 120.000 3.000
VGG N6 C5 C4 120.000 3.000
VGG C5 N6 C1 120.000 3.000
VGG N6 C1 H1 120.000 3.000
VGG N6 C1 N2 120.000 3.000
VGG H1 C1 N2 120.000 3.000
VGG C1 N2 C3 120.000 3.000
VGG C5 C4 C3 120.000 3.000
VGG C5 C4 C9 132.000 3.000
VGG C3 C4 C9 108.000 3.000
VGG C4 C3 N7 108.000 3.000
VGG C4 C3 N2 120.000 3.000
VGG N7 C3 N2 132.000 3.000
VGG C3 N7 C19 108.000 3.000
VGG C3 N7 N8 108.000 3.000
VGG C19 N7 N8 108.000 3.000
VGG N7 C19 C22 109.500 3.000
VGG N7 C19 C21 109.500 3.000
VGG N7 C19 C20 109.500 3.000
VGG C22 C19 C21 111.000 3.000
VGG C22 C19 C20 111.000 3.000
VGG C21 C19 C20 111.000 3.000
VGG C19 C22 H223 109.470 3.000
VGG C19 C22 H222 109.470 3.000
VGG C19 C22 H221 109.470 3.000
VGG H223 C22 H222 109.470 3.000
VGG H223 C22 H221 109.470 3.000
VGG H222 C22 H221 109.470 3.000
VGG C19 C21 H213 109.470 3.000
VGG C19 C21 H212 109.470 3.000
VGG C19 C21 H211 109.470 3.000
VGG H213 C21 H212 109.470 3.000
VGG H213 C21 H211 109.470 3.000
VGG H212 C21 H211 109.470 3.000
VGG C19 C20 H203 109.470 3.000
VGG C19 C20 H202 109.470 3.000
VGG C19 C20 H201 109.470 3.000
VGG H203 C20 H202 109.470 3.000
VGG H203 C20 H201 109.470 3.000
VGG H202 C20 H201 109.470 3.000
VGG C4 C9 N8 108.000 3.000
VGG C4 C9 C11 126.000 3.000
VGG N8 C9 C11 126.000 3.000
VGG C9 N8 N7 108.000 3.000
VGG C9 C11 H111 109.470 3.000
VGG C9 C11 H112 109.470 3.000
VGG C9 C11 C12 109.500 3.000
VGG H111 C11 H112 107.900 3.000
VGG H111 C11 C12 109.470 3.000
VGG H112 C11 C12 109.470 3.000
VGG C11 C12 C17 120.000 3.000
VGG C11 C12 C13 120.000 3.000
VGG C17 C12 C13 120.000 3.000
VGG C12 C17 H17 120.000 3.000
VGG C12 C17 C16 120.000 3.000
VGG H17 C17 C16 120.000 3.000
VGG C17 C16 H16 120.000 3.000
VGG C17 C16 C15 120.000 3.000
VGG H16 C16 C15 120.000 3.000
VGG C16 C15 H15 120.000 3.000
VGG C16 C15 C14 120.000 3.000
VGG H15 C15 C14 120.000 3.000
VGG C15 C14 C18 120.000 3.000
VGG C15 C14 C13 120.000 3.000
VGG C18 C14 C13 120.000 3.000
VGG C14 C18 H183 109.470 3.000
VGG C14 C18 H182 109.470 3.000
VGG C14 C18 H181 109.470 3.000
VGG H183 C18 H182 109.470 3.000
VGG H183 C18 H181 109.470 3.000
VGG H182 C18 H181 109.470 3.000
VGG C14 C13 H13 120.000 3.000
VGG C14 C13 C12 120.000 3.000
VGG H13 C13 C12 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
VGG CONST_1 H102 N10 C5 C4 6.126 0.000 0
VGG CONST_2 N10 C5 N6 C1 180.000 0.000 0
VGG CONST_3 C5 N6 C1 N2 0.000 0.000 0
VGG CONST_4 N6 C1 N2 C3 0.000 0.000 0
VGG CONST_5 N10 C5 C4 C9 0.000 0.000 0
VGG CONST_6 C5 C4 C3 N7 180.000 0.000 0
VGG CONST_7 C4 C3 N2 C1 0.000 0.000 0
VGG CONST_8 C4 C3 N7 C19 180.000 0.000 0
VGG CONST_9 C3 N7 N8 C9 0.000 0.000 0
VGG var_1 C3 N7 C19 C20 179.773 20.000 1
VGG var_2 N7 C19 C22 H221 -60.047 20.000 1
VGG var_3 N7 C19 C21 H211 179.993 20.000 1
VGG var_4 N7 C19 C20 H201 -59.977 20.000 1
VGG CONST_10 C5 C4 C9 C11 0.000 0.000 0
VGG CONST_11 C4 C9 N8 N7 0.000 0.000 0
VGG var_5 C4 C9 C11 C12 -96.367 20.000 2
VGG var_6 C9 C11 C12 C17 -90.220 20.000 2
VGG CONST_12 C11 C12 C13 C14 180.000 0.000 0
VGG CONST_13 C11 C12 C17 C16 180.000 0.000 0
VGG CONST_14 C12 C17 C16 C15 0.000 0.000 0
VGG CONST_15 C17 C16 C15 C14 0.000 0.000 0
VGG CONST_16 C16 C15 C14 C13 0.000 0.000 0
VGG var_7 C15 C14 C18 H181 -90.007 20.000 1
VGG CONST_17 C15 C14 C13 C12 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
VGG chir_01 C19 C20 C21 C22 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
VGG plan-1 N7 0.020
VGG plan-1 C19 0.020
VGG plan-1 N8 0.020
VGG plan-1 C3 0.020
VGG plan-1 C9 0.020
VGG plan-1 N2 0.020
VGG plan-1 C4 0.020
VGG plan-1 C1 0.020
VGG plan-1 N6 0.020
VGG plan-1 C5 0.020
VGG plan-1 H1 0.020
VGG plan-1 N10 0.020
VGG plan-1 C11 0.020
VGG plan-1 H101 0.020
VGG plan-1 H102 0.020
VGG plan-2 N10 0.020
VGG plan-2 C5 0.020
VGG plan-2 H101 0.020
VGG plan-2 H102 0.020
VGG plan-3 C12 0.020
VGG plan-3 C11 0.020
VGG plan-3 C13 0.020
VGG plan-3 C17 0.020
VGG plan-3 C16 0.020
VGG plan-3 C15 0.020
VGG plan-3 C14 0.020
VGG plan-3 H13 0.020
VGG plan-3 H17 0.020
VGG plan-3 H16 0.020
VGG plan-3 H15 0.020
VGG plan-3 C18 0.020
# ------------------------------------------------------
|
