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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
NGV NGV '"METHYL 5,7-DIHYDROXY-2-METHYL-4,6,1' non-polymer 42 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NGV
#
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
NGV O18 O O 0.000 0.000 0.000 0.000
NGV C12 C CR6 0.000 0.463 -0.407 1.174
NGV C18 C CR66 0.000 1.278 0.461 1.896
NGV C11 C CR16 0.000 1.584 1.722 1.360
NGV H11 H H 0.000 1.189 1.990 0.388
NGV C19 C CR66 0.000 2.391 2.650 2.052
NGV C10 C CR6 0.000 2.662 3.937 1.549
NGV C14 C C 0.000 2.187 4.354 0.187
NGV O16 O O2 -0.500 2.844 5.233 -0.413
NGV C15 C CH3 0.000 2.578 5.867 -1.795
NGV H153 H H 0.000 3.255 6.673 -1.982
NGV H152 H H 0.000 2.700 5.147 -2.575
NGV H151 H H 0.000 1.583 6.252 -1.853
NGV O17 O O -0.500 1.260 3.801 -0.445
NGV C21 C CR66 0.000 0.145 -1.668 1.668
NGV C16 C CR66 0.000 0.642 -2.091 2.906
NGV C4 C CR6 0.000 0.315 -3.356 3.403
NGV O19 O OH1 0.000 0.776 -3.761 4.576
NGV H19 H H 0.000 1.313 -3.060 4.961
NGV C3 C CR16 0.000 -0.488 -4.219 2.671
NGV H3 H H 0.000 -0.723 -5.209 3.041
NGV C2 C CR16 0.000 -0.978 -3.779 1.457
NGV H2 H H 0.000 -1.625 -4.433 0.886
NGV C1 C CR16 0.000 -0.670 -2.528 0.943
NGV H1 H H 0.000 -1.063 -2.223 -0.018
NGV C5 C CR6 0.000 1.479 -1.228 3.625
NGV O20 O O 0.000 1.946 -1.576 4.745
NGV C17 C CR66 0.000 1.776 0.053 3.133
NGV C6 C CR6 0.000 2.580 0.939 3.846
NGV O21 O OH1 0.000 3.093 0.642 5.039
NGV H21 H H 0.000 2.832 -0.255 5.280
NGV C20 C CR66 0.000 2.877 2.283 3.309
NGV C7 C CR6 0.000 3.681 3.146 4.048
NGV O22 O O 0.000 4.147 2.838 5.184
NGV C8 C CH2 0.000 3.953 4.402 3.536
NGV H81 H H 0.000 5.044 4.434 3.527
NGV H82 H H 0.000 3.576 5.072 4.312
NGV C9 C CR6 0.000 3.465 4.805 2.297
NGV C13 C CH3 0.000 3.845 6.195 1.850
NGV H133 H H 0.000 4.379 6.683 2.624
NGV H132 H H 0.000 4.454 6.135 0.985
NGV H131 H H 0.000 2.968 6.746 1.625
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
NGV O18 n/a C12 START
NGV C12 O18 C21 .
NGV C18 C12 C11 .
NGV C11 C18 C19 .
NGV H11 C11 . .
NGV C19 C11 C10 .
NGV C10 C19 C14 .
NGV C14 C10 O17 .
NGV O16 C14 C15 .
NGV C15 O16 H151 .
NGV H153 C15 . .
NGV H152 C15 . .
NGV H151 C15 . .
NGV O17 C14 . .
NGV C21 C12 C16 .
NGV C16 C21 C5 .
NGV C4 C16 C3 .
NGV O19 C4 H19 .
NGV H19 O19 . .
NGV C3 C4 C2 .
NGV H3 C3 . .
NGV C2 C3 C1 .
NGV H2 C2 . .
NGV C1 C2 H1 .
NGV H1 C1 . .
NGV C5 C16 C17 .
NGV O20 C5 . .
NGV C17 C5 C6 .
NGV C6 C17 C20 .
NGV O21 C6 H21 .
NGV H21 O21 . .
NGV C20 C6 C7 .
NGV C7 C20 C8 .
NGV O22 C7 . .
NGV C8 C7 C9 .
NGV H81 C8 . .
NGV H82 C8 . .
NGV C9 C8 C13 .
NGV C13 C9 H131 .
NGV H133 C13 . .
NGV H132 C13 . .
NGV H131 C13 . END
NGV C10 C9 . ADD
NGV C19 C20 . ADD
NGV C18 C17 . ADD
NGV C21 C1 . 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
NGV O17 C14 deloc 1.220 0.020
NGV O16 C14 deloc 1.454 0.020
NGV C14 C10 single 1.500 0.020
NGV C15 O16 single 1.426 0.020
NGV H151 C15 single 1.059 0.020
NGV H152 C15 single 1.059 0.020
NGV H153 C15 single 1.059 0.020
NGV C10 C9 double 1.487 0.020
NGV C10 C19 single 1.490 0.020
NGV C13 C9 single 1.506 0.020
NGV C9 C8 single 1.511 0.020
NGV H131 C13 single 1.059 0.020
NGV H132 C13 single 1.059 0.020
NGV H133 C13 single 1.059 0.020
NGV C8 C7 single 1.511 0.020
NGV H81 C8 single 1.092 0.020
NGV H82 C8 single 1.092 0.020
NGV C19 C20 double 1.490 0.020
NGV C19 C11 single 1.390 0.020
NGV C7 C20 single 1.490 0.020
NGV C20 C6 single 1.490 0.020
NGV O22 C7 double 1.250 0.020
NGV C11 C18 double 1.390 0.020
NGV H11 C11 single 1.083 0.020
NGV C18 C17 single 1.490 0.020
NGV C18 C12 single 1.490 0.020
NGV C17 C5 single 1.490 0.020
NGV C6 C17 double 1.490 0.020
NGV O20 C5 double 1.250 0.020
NGV C5 C16 single 1.490 0.020
NGV O21 C6 single 1.362 0.020
NGV H21 O21 single 0.967 0.020
NGV C12 O18 double 1.250 0.020
NGV C21 C12 single 1.490 0.020
NGV C21 C1 double 1.390 0.020
NGV C16 C21 single 1.490 0.020
NGV C1 C2 single 1.390 0.020
NGV H1 C1 single 1.083 0.020
NGV C2 C3 double 1.390 0.020
NGV H2 C2 single 1.083 0.020
NGV C3 C4 single 1.390 0.020
NGV H3 C3 single 1.083 0.020
NGV C4 C16 double 1.490 0.020
NGV O19 C4 single 1.362 0.020
NGV H19 O19 single 0.967 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
NGV O18 C12 C18 120.000 3.000
NGV O18 C12 C21 120.000 3.000
NGV C18 C12 C21 120.000 3.000
NGV C12 C18 C11 120.000 3.000
NGV C12 C18 C17 120.000 3.000
NGV C11 C18 C17 120.000 3.000
NGV C18 C11 H11 120.000 3.000
NGV C18 C11 C19 120.000 3.000
NGV H11 C11 C19 120.000 3.000
NGV C11 C19 C10 120.000 3.000
NGV C11 C19 C20 120.000 3.000
NGV C10 C19 C20 120.000 3.000
NGV C19 C10 C14 120.000 3.000
NGV C19 C10 C9 120.000 3.000
NGV C14 C10 C9 120.000 3.000
NGV C10 C14 O16 120.000 3.000
NGV C10 C14 O17 120.500 3.000
NGV O16 C14 O17 119.000 3.000
NGV C14 O16 C15 120.000 3.000
NGV O16 C15 H153 109.470 3.000
NGV O16 C15 H152 109.470 3.000
NGV O16 C15 H151 109.470 3.000
NGV H153 C15 H152 109.470 3.000
NGV H153 C15 H151 109.470 3.000
NGV H152 C15 H151 109.470 3.000
NGV C12 C21 C16 120.000 3.000
NGV C12 C21 C1 120.000 3.000
NGV C16 C21 C1 120.000 3.000
NGV C21 C16 C4 120.000 3.000
NGV C21 C16 C5 120.000 3.000
NGV C4 C16 C5 120.000 3.000
NGV C16 C4 O19 120.000 3.000
NGV C16 C4 C3 120.000 3.000
NGV O19 C4 C3 120.000 3.000
NGV C4 O19 H19 109.470 3.000
NGV C4 C3 H3 120.000 3.000
NGV C4 C3 C2 120.000 3.000
NGV H3 C3 C2 120.000 3.000
NGV C3 C2 H2 120.000 3.000
NGV C3 C2 C1 120.000 3.000
NGV H2 C2 C1 120.000 3.000
NGV C2 C1 H1 120.000 3.000
NGV C2 C1 C21 120.000 3.000
NGV H1 C1 C21 120.000 3.000
NGV C16 C5 O20 120.000 3.000
NGV C16 C5 C17 120.000 3.000
NGV O20 C5 C17 120.000 3.000
NGV C5 C17 C6 120.000 3.000
NGV C5 C17 C18 120.000 3.000
NGV C6 C17 C18 120.000 3.000
NGV C17 C6 O21 120.000 3.000
NGV C17 C6 C20 120.000 3.000
NGV O21 C6 C20 120.000 3.000
NGV C6 O21 H21 109.470 3.000
NGV C6 C20 C7 120.000 3.000
NGV C6 C20 C19 120.000 3.000
NGV C7 C20 C19 120.000 3.000
NGV C20 C7 O22 120.000 3.000
NGV C20 C7 C8 120.000 3.000
NGV O22 C7 C8 120.000 3.000
NGV C7 C8 H81 109.470 3.000
NGV C7 C8 H82 109.470 3.000
NGV C7 C8 C9 109.470 3.000
NGV H81 C8 H82 107.900 3.000
NGV H81 C8 C9 109.470 3.000
NGV H82 C8 C9 109.470 3.000
NGV C8 C9 C13 120.000 3.000
NGV C8 C9 C10 120.000 3.000
NGV C13 C9 C10 120.000 3.000
NGV C9 C13 H133 109.470 3.000
NGV C9 C13 H132 109.470 3.000
NGV C9 C13 H131 109.470 3.000
NGV H133 C13 H132 109.470 3.000
NGV H133 C13 H131 109.470 3.000
NGV H132 C13 H131 109.470 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
NGV CONST_1 O18 C12 C18 C11 0.000 0.000 0
NGV CONST_2 C12 C18 C17 C5 0.000 0.000 0
NGV CONST_3 C12 C18 C11 C19 180.000 0.000 0
NGV CONST_4 C18 C11 C19 C10 180.000 0.000 0
NGV CONST_5 C11 C19 C20 C6 0.000 0.000 0
NGV CONST_6 C11 C19 C10 C14 0.000 0.000 0
NGV CONST_7 C19 C10 C9 C8 0.000 0.000 0
NGV var_1 C19 C10 C14 O17 20.073 20.000 1
NGV var_2 C10 C14 O16 C15 -178.711 20.000 1
NGV var_3 C14 O16 C15 H151 53.334 20.000 1
NGV CONST_8 O18 C12 C21 C16 180.000 0.000 0
NGV CONST_9 C12 C21 C1 C2 180.000 0.000 0
NGV CONST_10 C12 C21 C16 C5 0.000 0.000 0
NGV CONST_11 C21 C16 C4 C3 0.000 0.000 0
NGV var_4 C16 C4 O19 H19 0.636 20.000 1
NGV CONST_12 C16 C4 C3 C2 0.000 0.000 0
NGV CONST_13 C4 C3 C2 C1 0.000 0.000 0
NGV CONST_14 C3 C2 C1 C21 0.000 0.000 0
NGV CONST_15 C21 C16 C5 C17 0.000 0.000 0
NGV CONST_16 C16 C5 C17 C6 180.000 0.000 0
NGV CONST_17 C5 C17 C6 C20 180.000 0.000 0
NGV var_5 C17 C6 O21 H21 1.408 20.000 1
NGV CONST_18 C17 C6 C20 C7 180.000 0.000 0
NGV CONST_19 C6 C20 C7 C8 180.000 0.000 0
NGV CONST_20 C20 C7 C8 C9 0.000 0.000 0
NGV CONST_21 C7 C8 C9 C13 180.000 0.000 0
NGV var_6 C8 C9 C13 H131 -124.746 20.000 1
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
NGV plan-1 C14 0.020
NGV plan-1 O17 0.020
NGV plan-1 O16 0.020
NGV plan-1 C10 0.020
NGV plan-2 C10 0.020
NGV plan-2 C14 0.020
NGV plan-2 C9 0.020
NGV plan-2 C19 0.020
NGV plan-2 C8 0.020
NGV plan-2 C7 0.020
NGV plan-2 C13 0.020
NGV plan-2 C20 0.020
NGV plan-2 C11 0.020
NGV plan-2 C6 0.020
NGV plan-2 O22 0.020
NGV plan-2 C18 0.020
NGV plan-2 H11 0.020
NGV plan-2 C17 0.020
NGV plan-2 C12 0.020
NGV plan-2 C5 0.020
NGV plan-2 O20 0.020
NGV plan-2 C16 0.020
NGV plan-2 O21 0.020
NGV plan-2 O18 0.020
NGV plan-2 C21 0.020
NGV plan-2 C1 0.020
NGV plan-2 C2 0.020
NGV plan-2 C3 0.020
NGV plan-2 C4 0.020
NGV plan-2 H1 0.020
NGV plan-2 H2 0.020
NGV plan-2 H3 0.020
NGV plan-2 O19 0.020
# ------------------------------------------------------
|
