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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
NPV NPV '4-[8-(3-nitrophenyl)-1,7-naphthyridi' non-polymer 40 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NPV
#
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
NPV O28 O O -1.000 0.000 0.000 0.000
NPV N26 N N 1.000 -1.161 -0.264 0.258
NPV O27 O O 0.000 -1.426 -1.224 0.960
NPV C24 C CR6 0.000 -2.250 0.582 -0.279
NPV C25 C CR16 0.000 -3.564 0.283 0.014
NPV H25 H H 0.000 -3.800 -0.570 0.638
NPV C23 C CR16 0.000 -1.947 1.673 -1.075
NPV H23 H H 0.000 -0.914 1.907 -1.300
NPV C22 C CR16 0.000 -2.959 2.466 -1.585
NPV H22 H H 0.000 -2.717 3.317 -2.211
NPV C21 C CR16 0.000 -4.278 2.177 -1.299
NPV H21 H H 0.000 -5.069 2.798 -1.699
NPV C20 C CR6 0.000 -4.589 1.082 -0.493
NPV C18 C CR6 0.000 -6.002 0.765 -0.183
NPV C17 C CR66 0.000 -6.941 1.813 -0.012
NPV C12 C CR66 0.000 -8.284 1.474 0.290
NPV C13 C CR16 0.000 -9.227 2.503 0.469
NPV H13 H H 0.000 -10.261 2.277 0.701
NPV C14 C CR16 0.000 -8.800 3.794 0.339
NPV H14 H H 0.000 -9.498 4.612 0.468
NPV C11 C CR16 0.000 -8.627 0.118 0.403
NPV H11 H H 0.000 -9.643 -0.178 0.632
NPV N16 N NRD6 0.000 -6.589 3.093 -0.124
NPV C15 C CR16 0.000 -7.463 4.057 0.041
NPV H15 H H 0.000 -7.138 5.085 -0.057
NPV N19 N NRD6 0.000 -6.384 -0.491 -0.065
NPV C10 C CR6 0.000 -7.640 -0.837 0.214
NPV C7 C CR6 0.000 -7.988 -2.273 0.330
NPV C6 C CR16 0.000 -7.004 -3.245 0.148
NPV H6 H H 0.000 -5.987 -2.950 -0.078
NPV C5 C CR16 0.000 -7.326 -4.579 0.256
NPV H5 H H 0.000 -6.563 -5.334 0.116
NPV C8 C CR16 0.000 -9.299 -2.650 0.622
NPV H8 H H 0.000 -10.062 -1.894 0.763
NPV C9 C CR16 0.000 -9.624 -3.984 0.730
NPV H9 H H 0.000 -10.641 -4.277 0.956
NPV C4 C CR6 0.000 -8.640 -4.959 0.547
NPV C3 C C 0.000 -8.987 -6.390 0.657
NPV O1 O OC -0.500 -8.107 -7.262 0.488
NPV O2 O OC -0.500 -10.163 -6.729 0.918
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
NPV O28 n/a N26 START
NPV N26 O28 C24 .
NPV O27 N26 . .
NPV C24 N26 C23 .
NPV C25 C24 H25 .
NPV H25 C25 . .
NPV C23 C24 C22 .
NPV H23 C23 . .
NPV C22 C23 C21 .
NPV H22 C22 . .
NPV C21 C22 C20 .
NPV H21 C21 . .
NPV C20 C21 C18 .
NPV C18 C20 N19 .
NPV C17 C18 N16 .
NPV C12 C17 C11 .
NPV C13 C12 C14 .
NPV H13 C13 . .
NPV C14 C13 H14 .
NPV H14 C14 . .
NPV C11 C12 H11 .
NPV H11 C11 . .
NPV N16 C17 C15 .
NPV C15 N16 H15 .
NPV H15 C15 . .
NPV N19 C18 C10 .
NPV C10 N19 C7 .
NPV C7 C10 C8 .
NPV C6 C7 C5 .
NPV H6 C6 . .
NPV C5 C6 H5 .
NPV H5 C5 . .
NPV C8 C7 C9 .
NPV H8 C8 . .
NPV C9 C8 C4 .
NPV H9 C9 . .
NPV C4 C9 C3 .
NPV C3 C4 O2 .
NPV O1 C3 . .
NPV O2 C3 . END
NPV C4 C5 . ADD
NPV C10 C11 . ADD
NPV C15 C14 . ADD
NPV C20 C25 . 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
NPV O1 C3 deloc 1.250 0.020
NPV O2 C3 deloc 1.250 0.020
NPV C3 C4 single 1.500 0.020
NPV C4 C5 double 1.390 0.020
NPV C4 C9 single 1.390 0.020
NPV C5 C6 single 1.390 0.020
NPV C9 C8 double 1.390 0.020
NPV C6 C7 double 1.390 0.020
NPV C8 C7 single 1.390 0.020
NPV C7 C10 single 1.487 0.020
NPV N26 O28 single 1.400 0.020
NPV C10 N19 double 1.350 0.020
NPV C10 C11 single 1.390 0.020
NPV N19 C18 single 1.350 0.020
NPV O27 N26 double 1.220 0.020
NPV C24 N26 single 1.400 0.020
NPV C11 C12 double 1.390 0.020
NPV C25 C24 double 1.390 0.020
NPV C20 C25 single 1.390 0.020
NPV C23 C24 single 1.390 0.020
NPV C18 C20 single 1.487 0.020
NPV C17 C18 double 1.490 0.020
NPV C12 C17 single 1.490 0.020
NPV C13 C12 single 1.390 0.020
NPV C20 C21 double 1.390 0.020
NPV N16 C17 single 1.350 0.020
NPV C14 C13 double 1.390 0.020
NPV C22 C23 double 1.390 0.020
NPV C21 C22 single 1.390 0.020
NPV C15 N16 double 1.337 0.020
NPV C15 C14 single 1.390 0.020
NPV H5 C5 single 1.083 0.020
NPV H6 C6 single 1.083 0.020
NPV H9 C9 single 1.083 0.020
NPV H15 C15 single 1.083 0.020
NPV H11 C11 single 1.083 0.020
NPV H13 C13 single 1.083 0.020
NPV H8 C8 single 1.083 0.020
NPV H14 C14 single 1.083 0.020
NPV H25 C25 single 1.083 0.020
NPV H21 C21 single 1.083 0.020
NPV H22 C22 single 1.083 0.020
NPV H23 C23 single 1.083 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
NPV O28 N26 O27 120.000 3.000
NPV O28 N26 C24 120.000 3.000
NPV O27 N26 C24 120.000 3.000
NPV N26 C24 C25 120.000 3.000
NPV N26 C24 C23 120.000 3.000
NPV C25 C24 C23 120.000 3.000
NPV C24 C25 H25 120.000 3.000
NPV C24 C25 C20 120.000 3.000
NPV H25 C25 C20 120.000 3.000
NPV C24 C23 H23 120.000 3.000
NPV C24 C23 C22 120.000 3.000
NPV H23 C23 C22 120.000 3.000
NPV C23 C22 H22 120.000 3.000
NPV C23 C22 C21 120.000 3.000
NPV H22 C22 C21 120.000 3.000
NPV C22 C21 H21 120.000 3.000
NPV C22 C21 C20 120.000 3.000
NPV H21 C21 C20 120.000 3.000
NPV C21 C20 C18 120.000 3.000
NPV C21 C20 C25 120.000 3.000
NPV C18 C20 C25 120.000 3.000
NPV C20 C18 C17 120.000 3.000
NPV C20 C18 N19 120.000 3.000
NPV C17 C18 N19 120.000 3.000
NPV C18 C17 C12 120.000 3.000
NPV C18 C17 N16 120.000 3.000
NPV C12 C17 N16 120.000 3.000
NPV C17 C12 C13 120.000 3.000
NPV C17 C12 C11 120.000 3.000
NPV C13 C12 C11 120.000 3.000
NPV C12 C13 H13 120.000 3.000
NPV C12 C13 C14 120.000 3.000
NPV H13 C13 C14 120.000 3.000
NPV C13 C14 H14 120.000 3.000
NPV C13 C14 C15 120.000 3.000
NPV H14 C14 C15 120.000 3.000
NPV C12 C11 H11 120.000 3.000
NPV C12 C11 C10 120.000 3.000
NPV H11 C11 C10 120.000 3.000
NPV C17 N16 C15 120.000 3.000
NPV N16 C15 H15 120.000 3.000
NPV N16 C15 C14 120.000 3.000
NPV H15 C15 C14 120.000 3.000
NPV C18 N19 C10 120.000 3.000
NPV N19 C10 C7 120.000 3.000
NPV N19 C10 C11 120.000 3.000
NPV C7 C10 C11 120.000 3.000
NPV C10 C7 C6 120.000 3.000
NPV C10 C7 C8 120.000 3.000
NPV C6 C7 C8 120.000 3.000
NPV C7 C6 H6 120.000 3.000
NPV C7 C6 C5 120.000 3.000
NPV H6 C6 C5 120.000 3.000
NPV C6 C5 H5 120.000 3.000
NPV C6 C5 C4 120.000 3.000
NPV H5 C5 C4 120.000 3.000
NPV C7 C8 H8 120.000 3.000
NPV C7 C8 C9 120.000 3.000
NPV H8 C8 C9 120.000 3.000
NPV C8 C9 H9 120.000 3.000
NPV C8 C9 C4 120.000 3.000
NPV H9 C9 C4 120.000 3.000
NPV C9 C4 C3 120.000 3.000
NPV C9 C4 C5 120.000 3.000
NPV C3 C4 C5 120.000 3.000
NPV C4 C3 O1 120.000 3.000
NPV C4 C3 O2 120.000 3.000
NPV O1 C3 O2 123.000 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
NPV var_1 O28 N26 C24 C23 0.010 20.000 1
NPV CONST_1 N26 C24 C25 C20 180.000 0.000 0
NPV CONST_2 N26 C24 C23 C22 180.000 0.000 0
NPV CONST_3 C24 C23 C22 C21 0.000 0.000 0
NPV CONST_4 C23 C22 C21 C20 0.000 0.000 0
NPV CONST_5 C22 C21 C20 C18 180.000 0.000 0
NPV CONST_6 C21 C20 C25 C24 0.000 0.000 0
NPV CONST_7 C21 C20 C18 N19 180.000 0.000 0
NPV CONST_8 C20 C18 C17 N16 0.000 0.000 0
NPV CONST_9 C18 C17 C12 C11 0.000 0.000 0
NPV CONST_10 C17 C12 C13 C14 0.000 0.000 0
NPV CONST_11 C12 C13 C14 C15 0.000 0.000 0
NPV CONST_12 C17 C12 C11 C10 0.000 0.000 0
NPV CONST_13 C18 C17 N16 C15 180.000 0.000 0
NPV CONST_14 C17 N16 C15 C14 0.000 0.000 0
NPV CONST_15 N16 C15 C14 C13 0.000 0.000 0
NPV CONST_16 C20 C18 N19 C10 180.000 0.000 0
NPV CONST_17 C18 N19 C10 C7 180.000 0.000 0
NPV CONST_18 N19 C10 C11 C12 0.000 0.000 0
NPV CONST_19 N19 C10 C7 C8 180.000 0.000 0
NPV CONST_20 C10 C7 C6 C5 180.000 0.000 0
NPV CONST_21 C7 C6 C5 C4 0.000 0.000 0
NPV CONST_22 C10 C7 C8 C9 180.000 0.000 0
NPV CONST_23 C7 C8 C9 C4 0.000 0.000 0
NPV CONST_24 C8 C9 C4 C3 180.000 0.000 0
NPV CONST_25 C9 C4 C5 C6 0.000 0.000 0
NPV var_2 C9 C4 C3 O2 -0.227 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
NPV plan-1 C4 0.020
NPV plan-1 C5 0.020
NPV plan-1 C9 0.020
NPV plan-1 C3 0.020
NPV plan-1 C6 0.020
NPV plan-1 C7 0.020
NPV plan-1 C8 0.020
NPV plan-1 H5 0.020
NPV plan-1 H6 0.020
NPV plan-1 C10 0.020
NPV plan-1 H9 0.020
NPV plan-1 H8 0.020
NPV plan-2 C10 0.020
NPV plan-2 C7 0.020
NPV plan-2 C11 0.020
NPV plan-2 N19 0.020
NPV plan-2 C18 0.020
NPV plan-2 C12 0.020
NPV plan-2 H11 0.020
NPV plan-2 C13 0.020
NPV plan-2 C17 0.020
NPV plan-2 C14 0.020
NPV plan-2 H13 0.020
NPV plan-2 C15 0.020
NPV plan-2 H14 0.020
NPV plan-2 N16 0.020
NPV plan-2 C20 0.020
NPV plan-2 H15 0.020
NPV plan-3 C3 0.020
NPV plan-3 C4 0.020
NPV plan-3 O1 0.020
NPV plan-3 O2 0.020
NPV plan-4 C20 0.020
NPV plan-4 C18 0.020
NPV plan-4 C25 0.020
NPV plan-4 C21 0.020
NPV plan-4 C22 0.020
NPV plan-4 C23 0.020
NPV plan-4 C24 0.020
NPV plan-4 H25 0.020
NPV plan-4 H21 0.020
NPV plan-4 H22 0.020
NPV plan-4 H23 0.020
NPV plan-4 N26 0.020
NPV plan-5 N26 0.020
NPV plan-5 C24 0.020
NPV plan-5 O27 0.020
NPV plan-5 O28 0.020
# ------------------------------------------------------
|
