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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
NPR NPR '2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDR' non-polymer 31 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NPR
#
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
NPR O5 O O 0.000 0.000 0.000 0.000
NPR C4 C CR6 0.000 -0.372 -1.165 -0.009
NPR N3 N NRD6 0.000 0.523 -2.165 -0.036
NPR C6 C CR66 0.000 -1.756 -1.475 0.007
NPR C11 C CR66 0.000 -2.132 -2.813 -0.015
NPR N12 N NR16 0.000 -1.170 -3.779 -0.043
NPR H12 H H 0.000 -1.440 -4.783 -0.061
NPR C2 C CR6 0.000 0.146 -3.424 -0.048
NPR N1 N NH2 0.000 1.101 -4.406 -0.073
NPR HN12 H H 0.000 0.830 -5.381 -0.083
NPR HN11 H H 0.000 2.084 -4.162 -0.082
NPR N10 N NR16 0.000 -3.472 -3.122 -0.017
NPR H10 H H 0.000 -3.824 -3.998 -0.453
NPR C9 C CH2 0.000 -4.389 -2.164 0.621
NPR H91 H H 0.000 -4.374 -2.306 1.704
NPR H92 H H 0.000 -5.404 -2.321 0.249
NPR C8 C CR6 0.000 -3.941 -0.762 0.290
NPR N7 N NRD6 0.000 -2.707 -0.499 0.029
NPR C13 C CH1 0.000 -4.956 0.351 0.262
NPR H13 H H 0.000 -5.425 0.443 1.251
NPR O14 O OH1 0.000 -5.957 0.059 -0.715
NPR H14 H H 0.000 -5.544 -0.022 -1.585
NPR C15 C CH1 0.000 -4.261 1.666 -0.096
NPR H15 H H 0.000 -3.791 1.575 -1.085
NPR O16 O OH1 0.000 -3.260 1.957 0.882
NPR H16 H H 0.000 -3.674 2.038 1.752
NPR C17 C CH2 0.000 -5.292 2.797 -0.124
NPR H171 H H 0.000 -5.695 2.946 0.880
NPR H172 H H 0.000 -6.104 2.532 -0.804
NPR O18 O OH1 0.000 -4.666 4.001 -0.571
NPR H18 H H 0.000 -5.318 4.715 -0.589
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
NPR O5 n/a C4 START
NPR C4 O5 C6 .
NPR N3 C4 . .
NPR C6 C4 C11 .
NPR C11 C6 N10 .
NPR N12 C11 C2 .
NPR H12 N12 . .
NPR C2 N12 N1 .
NPR N1 C2 HN11 .
NPR HN12 N1 . .
NPR HN11 N1 . .
NPR N10 C11 C9 .
NPR H10 N10 . .
NPR C9 N10 C8 .
NPR H91 C9 . .
NPR H92 C9 . .
NPR C8 C9 C13 .
NPR N7 C8 . .
NPR C13 C8 C15 .
NPR H13 C13 . .
NPR O14 C13 H14 .
NPR H14 O14 . .
NPR C15 C13 C17 .
NPR H15 C15 . .
NPR O16 C15 H16 .
NPR H16 O16 . .
NPR C17 C15 O18 .
NPR H171 C17 . .
NPR H172 C17 . .
NPR O18 C17 H18 .
NPR H18 O18 . END
NPR C2 N3 . ADD
NPR C6 N7 . 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
NPR N1 C2 single 1.355 0.020
NPR HN11 N1 single 1.010 0.020
NPR HN12 N1 single 1.010 0.020
NPR C2 N3 double 1.350 0.020
NPR C2 N12 single 1.337 0.020
NPR N3 C4 single 1.350 0.020
NPR C4 O5 double 1.250 0.020
NPR C6 C4 single 1.490 0.020
NPR C6 N7 single 1.350 0.020
NPR C11 C6 double 1.490 0.020
NPR N7 C8 double 1.350 0.020
NPR C8 C9 single 1.511 0.020
NPR C13 C8 single 1.480 0.020
NPR C9 N10 single 1.462 0.020
NPR H91 C9 single 1.092 0.020
NPR H92 C9 single 1.092 0.020
NPR N10 C11 single 1.337 0.020
NPR H10 N10 single 1.040 0.020
NPR N12 C11 single 1.337 0.020
NPR H12 N12 single 1.040 0.020
NPR O14 C13 single 1.432 0.020
NPR C15 C13 single 1.524 0.020
NPR H13 C13 single 1.099 0.020
NPR H14 O14 single 0.967 0.020
NPR O16 C15 single 1.432 0.020
NPR C17 C15 single 1.524 0.020
NPR H15 C15 single 1.099 0.020
NPR H16 O16 single 0.967 0.020
NPR O18 C17 single 1.432 0.020
NPR H171 C17 single 1.092 0.020
NPR H172 C17 single 1.092 0.020
NPR H18 O18 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
NPR O5 C4 N3 120.000 3.000
NPR O5 C4 C6 120.000 3.000
NPR N3 C4 C6 120.000 3.000
NPR C4 N3 C2 120.000 3.000
NPR C4 C6 C11 120.000 3.000
NPR C4 C6 N7 120.000 3.000
NPR C11 C6 N7 120.000 3.000
NPR C6 C11 N12 120.000 3.000
NPR C6 C11 N10 120.000 3.000
NPR N12 C11 N10 120.000 3.000
NPR C11 N12 H12 120.000 3.000
NPR C11 N12 C2 120.000 3.000
NPR H12 N12 C2 120.000 3.000
NPR N12 C2 N1 120.000 3.000
NPR N12 C2 N3 120.000 3.000
NPR N1 C2 N3 120.000 3.000
NPR C2 N1 HN12 120.000 3.000
NPR C2 N1 HN11 120.000 3.000
NPR HN12 N1 HN11 120.000 3.000
NPR C11 N10 H10 120.000 3.000
NPR C11 N10 C9 120.000 3.000
NPR H10 N10 C9 120.000 3.000
NPR N10 C9 H91 109.500 3.000
NPR N10 C9 H92 109.500 3.000
NPR N10 C9 C8 109.500 3.000
NPR H91 C9 H92 107.900 3.000
NPR H91 C9 C8 109.470 3.000
NPR H92 C9 C8 109.470 3.000
NPR C9 C8 N7 120.000 3.000
NPR C9 C8 C13 120.000 3.000
NPR N7 C8 C13 120.000 3.000
NPR C8 N7 C6 120.000 3.000
NPR C8 C13 H13 109.470 3.000
NPR C8 C13 O14 109.470 3.000
NPR C8 C13 C15 109.470 3.000
NPR H13 C13 O14 109.470 3.000
NPR H13 C13 C15 108.340 3.000
NPR O14 C13 C15 109.470 3.000
NPR C13 O14 H14 109.470 3.000
NPR C13 C15 H15 108.340 3.000
NPR C13 C15 O16 109.470 3.000
NPR C13 C15 C17 111.000 3.000
NPR H15 C15 O16 109.470 3.000
NPR H15 C15 C17 108.340 3.000
NPR O16 C15 C17 109.470 3.000
NPR C15 O16 H16 109.470 3.000
NPR C15 C17 H171 109.470 3.000
NPR C15 C17 H172 109.470 3.000
NPR C15 C17 O18 109.470 3.000
NPR H171 C17 H172 107.900 3.000
NPR H171 C17 O18 109.470 3.000
NPR H172 C17 O18 109.470 3.000
NPR C17 O18 H18 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
NPR CONST_1 O5 C4 N3 C2 180.000 0.000 0
NPR CONST_2 O5 C4 C6 C11 180.000 0.000 0
NPR CONST_3 C4 C6 N7 C8 180.000 0.000 0
NPR CONST_4 C4 C6 C11 N10 180.000 0.000 0
NPR CONST_5 C6 C11 N12 C2 0.000 0.000 0
NPR CONST_6 C11 N12 C2 N1 180.000 0.000 0
NPR CONST_7 N12 C2 N3 C4 0.000 0.000 0
NPR CONST_8 N12 C2 N1 HN11 179.707 0.000 0
NPR CONST_9 C6 C11 N10 C9 -30.000 0.000 0
NPR CONST_10 C11 N10 C9 C8 30.000 0.000 0
NPR CONST_11 N10 C9 C8 C13 150.000 0.000 0
NPR CONST_12 C9 C8 N7 C6 0.000 0.000 0
NPR var_1 C9 C8 C13 C15 -179.990 20.000 1
NPR var_2 C8 C13 O14 H14 -60.043 20.000 1
NPR var_3 C8 C13 C15 C17 -179.962 20.000 3
NPR var_4 C13 C15 O16 H16 -60.045 20.000 1
NPR var_5 C13 C15 C17 O18 -174.981 20.000 3
NPR var_6 C15 C17 O18 H18 179.988 20.000 1
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
NPR chir_01 C13 C8 O14 C15 positiv
NPR chir_02 C15 C13 O16 C17 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
NPR plan-1 N1 0.020
NPR plan-1 C2 0.020
NPR plan-1 HN11 0.020
NPR plan-1 HN12 0.020
NPR plan-2 C2 0.020
NPR plan-2 N1 0.020
NPR plan-2 N3 0.020
NPR plan-2 N12 0.020
NPR plan-2 C4 0.020
NPR plan-2 O5 0.020
NPR plan-2 C6 0.020
NPR plan-2 N7 0.020
NPR plan-2 C11 0.020
NPR plan-2 C8 0.020
NPR plan-2 C9 0.020
NPR plan-2 N10 0.020
NPR plan-2 C13 0.020
NPR plan-2 H10 0.020
NPR plan-2 H12 0.020
NPR plan-2 HN12 0.020
NPR plan-2 HN11 0.020
# ------------------------------------------------------
|
