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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
HN3 HN3 '1-(4-methylphenyl)-2-[(1S,2R,5R,8R,8' non-polymer 45 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HN3
#
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
HN3 O10 O O 0.000 0.000 0.000 0.000
HN3 C10 C C 0.000 -0.806 0.479 0.770
HN3 C11 C CR6 0.000 -0.362 0.993 2.075
HN3 C12 C CR16 0.000 -1.288 1.550 2.962
HN3 H12 H H 0.000 -2.335 1.609 2.688
HN3 C13 C CR16 0.000 -0.867 2.024 4.187
HN3 H13 H H 0.000 -1.584 2.447 4.878
HN3 C14 C CR6 0.000 0.472 1.960 4.533
HN3 C17 C CH3 0.000 0.927 2.485 5.871
HN3 H17B H H 0.000 0.145 2.377 6.577
HN3 H17A H H 0.000 1.774 1.939 6.195
HN3 H17 H H 0.000 1.181 3.509 5.780
HN3 C15 C CR16 0.000 1.396 1.414 3.659
HN3 H15 H H 0.000 2.441 1.366 3.938
HN3 C16 C CR16 0.000 0.988 0.931 2.433
HN3 H16 H H 0.000 1.712 0.505 1.749
HN3 C9 C CH2 0.000 -2.262 0.553 0.385
HN3 H9 H H 0.000 -2.560 1.600 0.290
HN3 H9A H H 0.000 -2.867 0.073 1.157
HN3 C5 C CH1 0.000 -2.474 -0.162 -0.950
HN3 H5 H H 0.000 -1.793 0.252 -1.707
HN3 N4 N NT 0.000 -3.854 0.003 -1.385
HN3 C3 C CH2 0.000 -4.294 1.378 -1.665
HN3 H3 H H 0.000 -3.965 1.727 -2.646
HN3 H3A H H 0.000 -3.964 2.083 -0.900
HN3 C2 C CH1 0.000 -5.842 1.277 -1.643
HN3 H2 H H 0.000 -6.279 2.179 -1.193
HN3 O2 O OH1 0.000 -6.347 1.087 -2.967
HN3 HO2 H H 0.000 -6.150 1.868 -3.501
HN3 C1 C CH1 0.000 -6.148 0.034 -0.769
HN3 H1 H H 0.000 -6.770 0.313 0.093
HN3 O1 O OH1 0.000 -6.793 -0.978 -1.544
HN3 HO1 H H 0.000 -7.660 -0.660 -1.830
HN3 C8A C CH1 0.000 -4.768 -0.445 -0.302
HN3 H8A H H 0.000 -4.498 0.031 0.651
HN3 C8 C CH1 0.000 -4.646 -1.959 -0.195
HN3 H8 H H 0.000 -4.872 -2.421 -1.166
HN3 O8 O OH1 0.000 -5.549 -2.451 0.797
HN3 HO8 H H 0.000 -5.444 -3.408 0.881
HN3 C7 C CH2 0.000 -3.199 -2.279 0.212
HN3 H7 H H 0.000 -3.070 -3.363 0.235
HN3 H7A H H 0.000 -3.014 -1.872 1.208
HN3 C6 C CH2 0.000 -2.212 -1.667 -0.782
HN3 H6A H H 0.000 -2.327 -2.168 -1.745
HN3 H6 H H 0.000 -1.197 -1.822 -0.411
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
HN3 O10 n/a C10 START
HN3 C10 O10 C9 .
HN3 C11 C10 C12 .
HN3 C12 C11 C13 .
HN3 H12 C12 . .
HN3 C13 C12 C14 .
HN3 H13 C13 . .
HN3 C14 C13 C15 .
HN3 C17 C14 H17 .
HN3 H17B C17 . .
HN3 H17A C17 . .
HN3 H17 C17 . .
HN3 C15 C14 C16 .
HN3 H15 C15 . .
HN3 C16 C15 H16 .
HN3 H16 C16 . .
HN3 C9 C10 C5 .
HN3 H9 C9 . .
HN3 H9A C9 . .
HN3 C5 C9 N4 .
HN3 H5 C5 . .
HN3 N4 C5 C8A .
HN3 C3 N4 C2 .
HN3 H3 C3 . .
HN3 H3A C3 . .
HN3 C2 C3 C1 .
HN3 H2 C2 . .
HN3 O2 C2 HO2 .
HN3 HO2 O2 . .
HN3 C1 C2 O1 .
HN3 H1 C1 . .
HN3 O1 C1 HO1 .
HN3 HO1 O1 . .
HN3 C8A N4 C8 .
HN3 H8A C8A . .
HN3 C8 C8A C7 .
HN3 H8 C8 . .
HN3 O8 C8 HO8 .
HN3 HO8 O8 . .
HN3 C7 C8 C6 .
HN3 H7 C7 . .
HN3 H7A C7 . .
HN3 C6 C7 H6 .
HN3 H6A C6 . .
HN3 H6 C6 . END
HN3 C11 C16 . ADD
HN3 C5 C6 . ADD
HN3 C8A 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
HN3 C10 O10 double 1.220 0.020
HN3 C11 C10 single 1.500 0.020
HN3 C9 C10 single 1.510 0.020
HN3 C11 C16 double 1.390 0.020
HN3 C12 C11 single 1.390 0.020
HN3 C16 C15 single 1.390 0.020
HN3 C15 C14 double 1.390 0.020
HN3 C17 C14 single 1.506 0.020
HN3 C14 C13 single 1.390 0.020
HN3 C13 C12 double 1.390 0.020
HN3 C5 C9 single 1.524 0.020
HN3 C5 C6 single 1.524 0.020
HN3 N4 C5 single 1.469 0.020
HN3 C6 C7 single 1.524 0.020
HN3 C7 C8 single 1.524 0.020
HN3 O8 C8 single 1.432 0.020
HN3 C8 C8A single 1.524 0.020
HN3 C8A C1 single 1.524 0.020
HN3 C8A N4 single 1.469 0.020
HN3 O1 C1 single 1.432 0.020
HN3 C1 C2 single 1.524 0.020
HN3 C3 N4 single 1.469 0.020
HN3 C2 C3 single 1.524 0.020
HN3 O2 C2 single 1.432 0.020
HN3 H16 C16 single 1.083 0.020
HN3 H15 C15 single 1.083 0.020
HN3 H17 C17 single 1.059 0.020
HN3 H17A C17 single 1.059 0.020
HN3 H17B C17 single 1.059 0.020
HN3 H13 C13 single 1.083 0.020
HN3 H12 C12 single 1.083 0.020
HN3 H9 C9 single 1.092 0.020
HN3 H9A C9 single 1.092 0.020
HN3 H5 C5 single 1.099 0.020
HN3 H6 C6 single 1.092 0.020
HN3 H6A C6 single 1.092 0.020
HN3 H7 C7 single 1.092 0.020
HN3 H7A C7 single 1.092 0.020
HN3 H8 C8 single 1.099 0.020
HN3 HO8 O8 single 0.967 0.020
HN3 H8A C8A single 1.099 0.020
HN3 H1 C1 single 1.099 0.020
HN3 HO1 O1 single 0.967 0.020
HN3 H3 C3 single 1.092 0.020
HN3 H3A C3 single 1.092 0.020
HN3 H2 C2 single 1.099 0.020
HN3 HO2 O2 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
HN3 O10 C10 C11 120.500 3.000
HN3 O10 C10 C9 120.500 3.000
HN3 C11 C10 C9 120.000 3.000
HN3 C10 C11 C12 120.000 3.000
HN3 C10 C11 C16 120.000 3.000
HN3 C12 C11 C16 120.000 3.000
HN3 C11 C12 H12 120.000 3.000
HN3 C11 C12 C13 120.000 3.000
HN3 H12 C12 C13 120.000 3.000
HN3 C12 C13 H13 120.000 3.000
HN3 C12 C13 C14 120.000 3.000
HN3 H13 C13 C14 120.000 3.000
HN3 C13 C14 C17 120.000 3.000
HN3 C13 C14 C15 120.000 3.000
HN3 C17 C14 C15 120.000 3.000
HN3 C14 C17 H17B 109.470 3.000
HN3 C14 C17 H17A 109.470 3.000
HN3 C14 C17 H17 109.470 3.000
HN3 H17B C17 H17A 109.470 3.000
HN3 H17B C17 H17 109.470 3.000
HN3 H17A C17 H17 109.470 3.000
HN3 C14 C15 H15 120.000 3.000
HN3 C14 C15 C16 120.000 3.000
HN3 H15 C15 C16 120.000 3.000
HN3 C15 C16 H16 120.000 3.000
HN3 C15 C16 C11 120.000 3.000
HN3 H16 C16 C11 120.000 3.000
HN3 C10 C9 H9 109.470 3.000
HN3 C10 C9 H9A 109.470 3.000
HN3 C10 C9 C5 109.470 3.000
HN3 H9 C9 H9A 107.900 3.000
HN3 H9 C9 C5 109.470 3.000
HN3 H9A C9 C5 109.470 3.000
HN3 C9 C5 H5 108.340 3.000
HN3 C9 C5 N4 109.500 3.000
HN3 C9 C5 C6 109.470 3.000
HN3 H5 C5 N4 109.500 3.000
HN3 H5 C5 C6 108.340 3.000
HN3 N4 C5 C6 109.500 3.000
HN3 C5 N4 C3 109.470 3.000
HN3 C5 N4 C8A 109.500 3.000
HN3 C3 N4 C8A 109.470 3.000
HN3 N4 C3 H3 109.470 3.000
HN3 N4 C3 H3A 109.470 3.000
HN3 N4 C3 C2 109.500 3.000
HN3 H3 C3 H3A 107.900 3.000
HN3 H3 C3 C2 109.470 3.000
HN3 H3A C3 C2 109.470 3.000
HN3 C3 C2 H2 108.340 3.000
HN3 C3 C2 O2 109.470 3.000
HN3 C3 C2 C1 111.000 3.000
HN3 H2 C2 O2 109.470 3.000
HN3 H2 C2 C1 108.340 3.000
HN3 O2 C2 C1 109.470 3.000
HN3 C2 O2 HO2 109.470 3.000
HN3 C2 C1 H1 108.340 3.000
HN3 C2 C1 O1 109.470 3.000
HN3 C2 C1 C8A 111.000 3.000
HN3 H1 C1 O1 109.470 3.000
HN3 H1 C1 C8A 108.340 3.000
HN3 O1 C1 C8A 109.470 3.000
HN3 C1 O1 HO1 109.470 3.000
HN3 N4 C8A H8A 109.500 3.000
HN3 N4 C8A C8 109.500 3.000
HN3 N4 C8A C1 109.500 3.000
HN3 H8A C8A C8 108.340 3.000
HN3 H8A C8A C1 108.340 3.000
HN3 C8 C8A C1 111.000 3.000
HN3 C8A C8 H8 108.340 3.000
HN3 C8A C8 O8 109.470 3.000
HN3 C8A C8 C7 111.000 3.000
HN3 H8 C8 O8 109.470 3.000
HN3 H8 C8 C7 108.340 3.000
HN3 O8 C8 C7 109.470 3.000
HN3 C8 O8 HO8 109.470 3.000
HN3 C8 C7 H7 109.470 3.000
HN3 C8 C7 H7A 109.470 3.000
HN3 C8 C7 C6 111.000 3.000
HN3 H7 C7 H7A 107.900 3.000
HN3 H7 C7 C6 109.470 3.000
HN3 H7A C7 C6 109.470 3.000
HN3 C7 C6 H6A 109.470 3.000
HN3 C7 C6 H6 109.470 3.000
HN3 C7 C6 C5 111.000 3.000
HN3 H6A C6 H6 107.900 3.000
HN3 H6A C6 C5 109.470 3.000
HN3 H6 C6 C5 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
HN3 var_1 O10 C10 C11 C12 179.747 20.000 1
HN3 CONST_1 C10 C11 C16 C15 180.000 0.000 0
HN3 CONST_2 C10 C11 C12 C13 180.000 0.000 0
HN3 CONST_3 C11 C12 C13 C14 0.000 0.000 0
HN3 CONST_4 C12 C13 C14 C15 0.000 0.000 0
HN3 var_2 C13 C14 C17 H17 -89.985 20.000 1
HN3 CONST_5 C13 C14 C15 C16 0.000 0.000 0
HN3 CONST_6 C14 C15 C16 C11 0.000 0.000 0
HN3 var_3 O10 C10 C9 C5 5.617 20.000 3
HN3 var_4 C10 C9 C5 N4 -175.175 20.000 3
HN3 var_5 C9 C5 C6 C7 60.000 20.000 3
HN3 var_6 C9 C5 N4 C8A -60.000 20.000 1
HN3 var_7 C5 N4 C3 C2 -150.000 20.000 1
HN3 var_8 N4 C3 C2 C1 30.000 20.000 3
HN3 var_9 C3 C2 O2 HO2 -64.555 20.000 1
HN3 var_10 C3 C2 C1 O1 -120.000 20.000 3
HN3 var_11 C2 C1 O1 HO1 -65.191 20.000 1
HN3 var_12 C5 N4 C8A C8 -60.000 20.000 1
HN3 var_13 N4 C8A C1 C2 -30.000 20.000 3
HN3 var_14 N4 C8A C8 C7 60.000 20.000 3
HN3 var_15 C8A C8 O8 HO8 -178.096 20.000 1
HN3 var_16 C8A C8 C7 C6 -60.000 20.000 3
HN3 var_17 C8 C7 C6 C5 60.000 20.000 3
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
HN3 chir_01 C5 C9 C6 N4 negativ
HN3 chir_02 C8 C7 O8 C8A negativ
HN3 chir_03 C8A C8 C1 N4 positiv
HN3 chir_04 C1 C8A O1 C2 positiv
HN3 chir_05 N4 C5 C8A C3 negativ
HN3 chir_06 C2 C1 C3 O2 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
HN3 plan-1 C10 0.020
HN3 plan-1 O10 0.020
HN3 plan-1 C11 0.020
HN3 plan-1 C9 0.020
HN3 plan-2 C11 0.020
HN3 plan-2 C10 0.020
HN3 plan-2 C16 0.020
HN3 plan-2 C12 0.020
HN3 plan-2 C15 0.020
HN3 plan-2 C14 0.020
HN3 plan-2 C13 0.020
HN3 plan-2 H16 0.020
HN3 plan-2 H15 0.020
HN3 plan-2 C17 0.020
HN3 plan-2 H13 0.020
HN3 plan-2 H12 0.020
# ------------------------------------------------------
|
