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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
DNH DNH '1R,2R-DIAMINOCYCLOHEXANE ' non-polymer 22 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DNH
#
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
DNH N2 N NH2 0.000 0.000 0.000 0.000
DNH H21 H H 0.000 0.709 0.719 0.078
DNH H22 H H 0.000 0.238 -0.959 0.223
DNH C4 C CH1 0.000 -1.360 0.344 -0.433
DNH H4 H H 0.000 -1.451 1.436 -0.520
DNH C6 C CH2 0.000 -2.369 -0.170 0.595
DNH H61 H H 0.000 -2.166 0.290 1.564
DNH H62 H H 0.000 -2.277 -1.255 0.682
DNH C8 C CH2 0.000 -3.786 0.189 0.145
DNH H82 H H 0.000 -3.876 1.274 0.061
DNH H81 H H 0.000 -4.504 -0.180 0.879
DNH C3 C CH1 0.000 -1.642 -0.299 -1.791
DNH H3 H H 0.000 -1.551 -1.391 -1.705
DNH N1 N NH2 0.000 -0.674 0.195 -2.779
DNH H12 H H 0.000 0.038 0.863 -2.507
DNH H11 H H 0.000 -0.712 -0.128 -3.738
DNH C5 C CH2 0.000 -3.059 0.060 -2.242
DNH H51 H H 0.000 -3.259 -0.400 -3.212
DNH H52 H H 0.000 -3.148 1.145 -2.330
DNH C7 C CH2 0.000 -4.068 -0.455 -1.214
DNH H72 H H 0.000 -3.978 -1.540 -1.129
DNH H71 H H 0.000 -5.079 -0.198 -1.537
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
DNH N2 n/a C4 START
DNH H21 N2 . .
DNH H22 N2 . .
DNH C4 N2 C3 .
DNH H4 C4 . .
DNH C6 C4 C8 .
DNH H61 C6 . .
DNH H62 C6 . .
DNH C8 C6 H81 .
DNH H82 C8 . .
DNH H81 C8 . .
DNH C3 C4 C5 .
DNH H3 C3 . .
DNH N1 C3 H11 .
DNH H12 N1 . .
DNH H11 N1 . .
DNH C5 C3 C7 .
DNH H51 C5 . .
DNH H52 C5 . .
DNH C7 C5 H71 .
DNH H72 C7 . .
DNH H71 C7 . END
DNH C7 C8 . 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
DNH C7 C8 single 1.524 0.020
DNH C7 C5 single 1.524 0.020
DNH H71 C7 single 1.092 0.020
DNH H72 C7 single 1.092 0.020
DNH C8 C6 single 1.524 0.020
DNH H81 C8 single 1.092 0.020
DNH H82 C8 single 1.092 0.020
DNH C3 C4 single 1.524 0.020
DNH C5 C3 single 1.524 0.020
DNH N1 C3 single 1.450 0.020
DNH H3 C3 single 1.099 0.020
DNH C6 C4 single 1.524 0.020
DNH C4 N2 single 1.450 0.020
DNH H4 C4 single 1.099 0.020
DNH H51 C5 single 1.092 0.020
DNH H52 C5 single 1.092 0.020
DNH H61 C6 single 1.092 0.020
DNH H62 C6 single 1.092 0.020
DNH H11 N1 single 1.010 0.020
DNH H12 N1 single 1.010 0.020
DNH H21 N2 single 1.010 0.020
DNH H22 N2 single 1.010 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
DNH H21 N2 H22 120.000 3.000
DNH H21 N2 C4 120.000 3.000
DNH H22 N2 C4 120.000 3.000
DNH N2 C4 H4 109.470 3.000
DNH N2 C4 C6 109.470 3.000
DNH N2 C4 C3 109.470 3.000
DNH H4 C4 C6 108.340 3.000
DNH H4 C4 C3 108.340 3.000
DNH C6 C4 C3 111.000 3.000
DNH C4 C6 H61 109.470 3.000
DNH C4 C6 H62 109.470 3.000
DNH C4 C6 C8 111.000 3.000
DNH H61 C6 H62 107.900 3.000
DNH H61 C6 C8 109.470 3.000
DNH H62 C6 C8 109.470 3.000
DNH C6 C8 H82 109.470 3.000
DNH C6 C8 H81 109.470 3.000
DNH C6 C8 C7 111.000 3.000
DNH H82 C8 H81 107.900 3.000
DNH H82 C8 C7 109.470 3.000
DNH H81 C8 C7 109.470 3.000
DNH C4 C3 H3 108.340 3.000
DNH C4 C3 N1 109.470 3.000
DNH C4 C3 C5 111.000 3.000
DNH H3 C3 N1 109.470 3.000
DNH H3 C3 C5 108.340 3.000
DNH N1 C3 C5 109.470 3.000
DNH C3 N1 H12 120.000 3.000
DNH C3 N1 H11 120.000 3.000
DNH H12 N1 H11 120.000 3.000
DNH C3 C5 H51 109.470 3.000
DNH C3 C5 H52 109.470 3.000
DNH C3 C5 C7 111.000 3.000
DNH H51 C5 H52 107.900 3.000
DNH H51 C5 C7 109.470 3.000
DNH H52 C5 C7 109.470 3.000
DNH C5 C7 H72 109.470 3.000
DNH C5 C7 H71 109.470 3.000
DNH C5 C7 C8 111.000 3.000
DNH H72 C7 H71 107.900 3.000
DNH H72 C7 C8 109.470 3.000
DNH H71 C7 C8 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
DNH var_1 H22 N2 C4 C3 -66.249 20.000 1
DNH var_2 N2 C4 C6 C8 180.000 20.000 3
DNH var_3 C4 C6 C8 C7 60.000 20.000 3
DNH var_4 N2 C4 C3 C5 180.000 20.000 3
DNH var_5 C4 C3 N1 H11 179.946 20.000 1
DNH var_6 C4 C3 C5 C7 -60.000 20.000 3
DNH var_7 C3 C5 C7 C8 60.000 20.000 3
DNH var_8 C5 C7 C8 C6 -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
DNH chir_01 C3 C4 C5 N1 negativ
DNH chir_02 C4 C3 C6 N2 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
DNH plan-1 N1 0.020
DNH plan-1 C3 0.020
DNH plan-1 H11 0.020
DNH plan-1 H12 0.020
DNH plan-2 N2 0.020
DNH plan-2 C4 0.020
DNH plan-2 H21 0.020
DNH plan-2 H22 0.020
# ------------------------------------------------------
|
