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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
GVI GVI 'N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]' non-polymer 31 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GVI
#
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
GVI C1 C CH3 0.000 0.000 0.000 0.000
GVI H1C1 H H 0.000 0.444 0.114 0.956
GVI H1C2 H H 0.000 0.365 -0.886 -0.453
GVI H1C3 H H 0.000 0.252 0.833 -0.606
GVI N10 N NH1 0.000 -1.453 -0.083 0.141
GVI H10 H H 0.000 -1.962 0.213 0.961
GVI C9 C CH2 0.000 -2.068 -0.640 -1.037
GVI H9C1 H H 0.000 -1.657 -1.640 -1.191
GVI H9C2 H H 0.000 -1.805 -0.006 -1.886
GVI C10 C CR6 0.000 -3.552 -0.723 -0.917
GVI C15 C CR16 0.000 -4.346 0.346 -1.332
GVI H15 H H 0.000 -3.885 1.236 -1.741
GVI C14 C CR16 0.000 -5.734 0.268 -1.219
GVI H14 H H 0.000 -6.347 1.100 -1.542
GVI C13 C CR6 0.000 -6.341 -0.879 -0.689
GVI C12 C CR16 0.000 -5.534 -1.947 -0.276
GVI H12 H H 0.000 -5.991 -2.839 0.134
GVI C11 C CR16 0.000 -4.146 -1.870 -0.389
GVI H11 H H 0.000 -3.529 -2.699 -0.066
GVI C16 C CR6 0.000 -7.768 -0.959 -0.574
GVI N1 N NRD6 0.000 -8.478 -1.467 -1.610
GVI C5 C CR56 0.000 -8.444 -0.535 0.566
GVI N7 N NRD5 0.000 -8.010 0.009 1.749
GVI C8 C CR15 0.000 -9.106 0.207 2.451
GVI H8 H H 0.000 -9.118 0.632 3.448
GVI N9 N NR15 0.000 -10.231 -0.186 1.775
GVI H9 H H 0.000 -11.210 -0.132 2.119
GVI C4 C CR56 0.000 -9.822 -0.664 0.562
GVI N3 N NRD6 0.000 -10.589 -1.156 -0.424
GVI C2 C CR16 0.000 -9.825 -1.533 -1.472
GVI H2 H H 0.000 -10.362 -1.945 -2.318
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
GVI C1 n/a N10 START
GVI H1C1 C1 . .
GVI H1C2 C1 . .
GVI H1C3 C1 . .
GVI N10 C1 C9 .
GVI H10 N10 . .
GVI C9 N10 C10 .
GVI H9C1 C9 . .
GVI H9C2 C9 . .
GVI C10 C9 C15 .
GVI C15 C10 C14 .
GVI H15 C15 . .
GVI C14 C15 C13 .
GVI H14 C14 . .
GVI C13 C14 C16 .
GVI C12 C13 C11 .
GVI H12 C12 . .
GVI C11 C12 H11 .
GVI H11 C11 . .
GVI C16 C13 C5 .
GVI N1 C16 . .
GVI C5 C16 N7 .
GVI N7 C5 C8 .
GVI C8 N7 N9 .
GVI H8 C8 . .
GVI N9 C8 C4 .
GVI H9 N9 . .
GVI C4 N9 N3 .
GVI N3 C4 C2 .
GVI C2 N3 H2 .
GVI H2 C2 . END
GVI N1 C2 . ADD
GVI C4 C5 . ADD
GVI C10 C11 . 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
GVI N1 C2 single 1.337 0.020
GVI C2 N3 double 1.337 0.020
GVI N3 C4 single 1.355 0.020
GVI C4 C5 double 1.490 0.020
GVI N7 C5 single 1.350 0.020
GVI C8 N7 double 1.350 0.020
GVI C4 N9 single 1.340 0.020
GVI N9 C8 single 1.350 0.020
GVI C10 C9 single 1.511 0.020
GVI C10 C11 single 1.390 0.020
GVI C11 C12 double 1.390 0.020
GVI C12 C13 single 1.390 0.020
GVI C13 C14 double 1.390 0.020
GVI C15 C10 double 1.390 0.020
GVI C14 C15 single 1.390 0.020
GVI C9 N10 single 1.450 0.020
GVI N1 C16 double 1.350 0.020
GVI C5 C16 single 1.490 0.020
GVI C16 C13 single 1.487 0.020
GVI N10 C1 single 1.450 0.020
GVI H2 C2 single 1.083 0.020
GVI H9 N9 single 1.040 0.020
GVI H9C1 C9 single 1.092 0.020
GVI H9C2 C9 single 1.092 0.020
GVI H10 N10 single 1.010 0.020
GVI H8 C8 single 1.083 0.020
GVI H11 C11 single 1.083 0.020
GVI H15 C15 single 1.083 0.020
GVI H12 C12 single 1.083 0.020
GVI H14 C14 single 1.083 0.020
GVI H1C1 C1 single 1.059 0.020
GVI H1C2 C1 single 1.059 0.020
GVI H1C3 C1 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
GVI H1C1 C1 H1C2 109.470 3.000
GVI H1C1 C1 H1C3 109.470 3.000
GVI H1C2 C1 H1C3 109.470 3.000
GVI H1C1 C1 N10 109.470 3.000
GVI H1C2 C1 N10 109.470 3.000
GVI H1C3 C1 N10 109.470 3.000
GVI C1 N10 H10 118.500 3.000
GVI C1 N10 C9 120.000 3.000
GVI H10 N10 C9 118.500 3.000
GVI N10 C9 H9C1 109.470 3.000
GVI N10 C9 H9C2 109.470 3.000
GVI N10 C9 C10 109.500 3.000
GVI H9C1 C9 H9C2 107.900 3.000
GVI H9C1 C9 C10 109.470 3.000
GVI H9C2 C9 C10 109.470 3.000
GVI C9 C10 C15 120.000 3.000
GVI C9 C10 C11 120.000 3.000
GVI C15 C10 C11 120.000 3.000
GVI C10 C15 H15 120.000 3.000
GVI C10 C15 C14 120.000 3.000
GVI H15 C15 C14 120.000 3.000
GVI C15 C14 H14 120.000 3.000
GVI C15 C14 C13 120.000 3.000
GVI H14 C14 C13 120.000 3.000
GVI C14 C13 C12 120.000 3.000
GVI C14 C13 C16 120.000 3.000
GVI C12 C13 C16 120.000 3.000
GVI C13 C12 H12 120.000 3.000
GVI C13 C12 C11 120.000 3.000
GVI H12 C12 C11 120.000 3.000
GVI C12 C11 H11 120.000 3.000
GVI C12 C11 C10 120.000 3.000
GVI H11 C11 C10 120.000 3.000
GVI C13 C16 N1 120.000 3.000
GVI C13 C16 C5 120.000 3.000
GVI N1 C16 C5 120.000 3.000
GVI C16 N1 C2 120.000 3.000
GVI C16 C5 N7 132.000 3.000
GVI C16 C5 C4 120.000 3.000
GVI N7 C5 C4 108.000 3.000
GVI C5 N7 C8 108.000 3.000
GVI N7 C8 H8 126.000 3.000
GVI N7 C8 N9 108.000 3.000
GVI H8 C8 N9 126.000 3.000
GVI C8 N9 H9 126.000 3.000
GVI C8 N9 C4 108.000 3.000
GVI H9 N9 C4 126.000 3.000
GVI N9 C4 N3 132.000 3.000
GVI N9 C4 C5 108.000 3.000
GVI N3 C4 C5 120.000 3.000
GVI C4 N3 C2 120.000 3.000
GVI N3 C2 H2 120.000 3.000
GVI N3 C2 N1 120.000 3.000
GVI H2 C2 N1 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
GVI var_1 H1C3 C1 N10 C9 77.795 20.000 1
GVI var_2 C1 N10 C9 C10 -179.568 20.000 3
GVI var_3 N10 C9 C10 C15 89.958 20.000 2
GVI CONST_1 C9 C10 C11 C12 180.000 0.000 0
GVI CONST_2 C9 C10 C15 C14 180.000 0.000 0
GVI CONST_3 C10 C15 C14 C13 0.000 0.000 0
GVI CONST_4 C15 C14 C13 C16 180.000 0.000 0
GVI CONST_5 C14 C13 C12 C11 0.000 0.000 0
GVI CONST_6 C13 C12 C11 C10 0.000 0.000 0
GVI CONST_7 C14 C13 C16 C5 180.000 0.000 0
GVI CONST_8 C13 C16 N1 C2 180.000 0.000 0
GVI CONST_9 C16 N1 C2 N3 0.000 0.000 0
GVI CONST_10 C13 C16 C5 N7 0.000 0.000 0
GVI CONST_11 C16 C5 N7 C8 180.000 0.000 0
GVI CONST_12 C5 N7 C8 N9 0.000 0.000 0
GVI CONST_13 N7 C8 N9 C4 0.000 0.000 0
GVI CONST_14 C8 N9 C4 N3 180.000 0.000 0
GVI CONST_15 N9 C4 C5 C16 180.000 0.000 0
GVI CONST_16 N9 C4 N3 C2 180.000 0.000 0
GVI CONST_17 C4 N3 C2 N1 0.000 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
GVI plan-1 N1 0.020
GVI plan-1 C2 0.020
GVI plan-1 C16 0.020
GVI plan-1 N3 0.020
GVI plan-1 H2 0.020
GVI plan-1 C4 0.020
GVI plan-1 C5 0.020
GVI plan-1 N9 0.020
GVI plan-1 N7 0.020
GVI plan-1 C8 0.020
GVI plan-1 H8 0.020
GVI plan-1 H9 0.020
GVI plan-1 C13 0.020
GVI plan-2 C10 0.020
GVI plan-2 C9 0.020
GVI plan-2 C11 0.020
GVI plan-2 C15 0.020
GVI plan-2 C12 0.020
GVI plan-2 C13 0.020
GVI plan-2 C14 0.020
GVI plan-2 H11 0.020
GVI plan-2 H12 0.020
GVI plan-2 C16 0.020
GVI plan-2 H14 0.020
GVI plan-2 H15 0.020
GVI plan-3 N10 0.020
GVI plan-3 C9 0.020
GVI plan-3 C1 0.020
GVI plan-3 H10 0.020
# ------------------------------------------------------
|
