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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
API API '2,6-DIAMINOPIMELIC ACID ' non-polymer 25 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_API
#
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
API O4 O OC -0.500 0.000 0.000 0.000
API C7 C C 0.000 -0.640 -0.413 0.993
API O3 O OC -0.500 -0.261 -1.442 1.595
API C6 C CH1 0.000 -1.866 0.326 1.460
API H6 H H 0.000 -1.762 1.394 1.225
API N6 N NH2 0.000 -2.015 0.157 2.912
API HN62 H H 0.000 -2.010 0.965 3.524
API HN61 H H 0.000 -2.123 -0.767 3.311
API C5 C CH2 0.000 -3.100 -0.233 0.753
API H51 H H 0.000 -3.203 -1.295 0.986
API H52 H H 0.000 -2.988 -0.108 -0.326
API C4 C CH2 0.000 -4.345 0.517 1.228
API H41 H H 0.000 -4.240 1.579 0.994
API H42 H H 0.000 -4.454 0.392 2.307
API C3 C CH2 0.000 -5.580 -0.042 0.520
API H31 H H 0.000 -5.683 -1.104 0.754
API H32 H H 0.000 -5.468 0.082 -0.559
API C2 C CH1 0.000 -6.826 0.709 0.995
API H2 H H 0.000 -6.721 1.777 0.759
API N2 N NH2 0.000 -6.975 0.540 2.447
API HN22 H H 0.000 -6.970 1.347 3.059
API HN21 H H 0.000 -7.083 -0.386 2.845
API C1 C C 0.000 -8.042 0.158 0.298
API O1 O OC -0.500 -8.677 -0.793 0.807
API O2 O OC -0.500 -8.417 0.649 -0.789
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
API O4 n/a C7 START
API C7 O4 C6 .
API O3 C7 . .
API C6 C7 C5 .
API H6 C6 . .
API N6 C6 HN61 .
API HN62 N6 . .
API HN61 N6 . .
API C5 C6 C4 .
API H51 C5 . .
API H52 C5 . .
API C4 C5 C3 .
API H41 C4 . .
API H42 C4 . .
API C3 C4 C2 .
API H31 C3 . .
API H32 C3 . .
API C2 C3 C1 .
API H2 C2 . .
API N2 C2 HN21 .
API HN22 N2 . .
API HN21 N2 . .
API C1 C2 O2 .
API O1 C1 . .
API O2 C1 . END
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
API C1 C2 single 1.500 0.020
API O1 C1 deloc 1.250 0.020
API O2 C1 deloc 1.250 0.020
API C2 C3 single 1.524 0.020
API N2 C2 single 1.450 0.020
API H2 C2 single 1.099 0.020
API C3 C4 single 1.524 0.020
API H31 C3 single 1.092 0.020
API H32 C3 single 1.092 0.020
API C4 C5 single 1.524 0.020
API H41 C4 single 1.092 0.020
API H42 C4 single 1.092 0.020
API C5 C6 single 1.524 0.020
API H51 C5 single 1.092 0.020
API H52 C5 single 1.092 0.020
API C6 C7 single 1.500 0.020
API N6 C6 single 1.450 0.020
API H6 C6 single 1.099 0.020
API O3 C7 deloc 1.250 0.020
API C7 O4 deloc 1.250 0.020
API HN21 N2 single 1.010 0.020
API HN22 N2 single 1.010 0.020
API HN61 N6 single 1.010 0.020
API HN62 N6 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
API O4 C7 O3 123.000 3.000
API O4 C7 C6 118.500 3.000
API O3 C7 C6 118.500 3.000
API C7 C6 H6 108.810 3.000
API C7 C6 N6 109.470 3.000
API C7 C6 C5 109.470 3.000
API H6 C6 N6 109.470 3.000
API H6 C6 C5 108.340 3.000
API N6 C6 C5 109.470 3.000
API C6 N6 HN62 120.000 3.000
API C6 N6 HN61 120.000 3.000
API HN62 N6 HN61 120.000 3.000
API C6 C5 H51 109.470 3.000
API C6 C5 H52 109.470 3.000
API C6 C5 C4 111.000 3.000
API H51 C5 H52 107.900 3.000
API H51 C5 C4 109.470 3.000
API H52 C5 C4 109.470 3.000
API C5 C4 H41 109.470 3.000
API C5 C4 H42 109.470 3.000
API C5 C4 C3 111.000 3.000
API H41 C4 H42 107.900 3.000
API H41 C4 C3 109.470 3.000
API H42 C4 C3 109.470 3.000
API C4 C3 H31 109.470 3.000
API C4 C3 H32 109.470 3.000
API C4 C3 C2 111.000 3.000
API H31 C3 H32 107.900 3.000
API H31 C3 C2 109.470 3.000
API H32 C3 C2 109.470 3.000
API C3 C2 H2 108.340 3.000
API C3 C2 N2 109.470 3.000
API C3 C2 C1 109.470 3.000
API H2 C2 N2 109.470 3.000
API H2 C2 C1 108.810 3.000
API N2 C2 C1 109.470 3.000
API C2 N2 HN22 120.000 3.000
API C2 N2 HN21 120.000 3.000
API HN22 N2 HN21 120.000 3.000
API C2 C1 O1 118.500 3.000
API C2 C1 O2 118.500 3.000
API O1 C1 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
API var_1 O4 C7 C6 C5 89.904 20.000 3
API var_2 C7 C6 N6 HN61 -60.050 20.000 1
API var_3 C7 C6 C5 C4 -179.996 20.000 3
API var_4 C6 C5 C4 C3 -179.973 20.000 3
API var_5 C5 C4 C3 C2 -179.973 20.000 3
API var_6 C4 C3 C2 C1 179.998 20.000 3
API var_7 C3 C2 N2 HN21 -60.002 20.000 1
API var_8 C3 C2 C1 O2 -89.990 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
API chir_01 C2 C1 C3 N2 positiv
API chir_02 C6 C5 C7 N6 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
API plan-1 C1 0.020
API plan-1 C2 0.020
API plan-1 O1 0.020
API plan-1 O2 0.020
API plan-2 C7 0.020
API plan-2 C6 0.020
API plan-2 O3 0.020
API plan-2 O4 0.020
API plan-3 N2 0.020
API plan-3 C2 0.020
API plan-3 HN21 0.020
API plan-3 HN22 0.020
API plan-4 N6 0.020
API plan-4 C6 0.020
API plan-4 HN61 0.020
API plan-4 HN62 0.020
# ------------------------------------------------------
|
