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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
MDO MDO '{2-[(1S)-1-AMINOETHYL]-5-HYDROXY-4-M' non-polymer 26 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MDO
#
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
MDO OXT O OC -0.500 0.000 0.000 0.000
MDO C C C 0.000 -1.221 0.194 0.194
MDO O O OC -0.500 -1.678 1.358 0.175
MDO CA3 C CH2 0.000 -2.139 -0.972 0.451
MDO HA31 H H 0.000 -1.810 -1.503 1.347
MDO HA32 H H 0.000 -2.112 -1.651 -0.404
MDO N3 N NR5 0.000 -3.506 -0.484 0.646
MDO C2 C CR5 0.000 -4.451 -0.303 -0.328
MDO O2 O OH1 0.000 -4.301 -0.537 -1.658
MDO HO2 H H 0.000 -3.985 0.173 -2.200
MDO CA2 C CR5 0.000 -5.563 0.157 0.288
MDO CB2 C CH3 0.000 -6.866 0.507 -0.383
MDO HB23 H H 0.000 -6.994 -0.098 -1.243
MDO HB22 H H 0.000 -7.666 0.339 0.290
MDO HB21 H H 0.000 -6.853 1.527 -0.668
MDO N2 N NRD5 0.000 -5.303 0.251 1.601
MDO C1 C CR5 0.000 -4.078 -0.133 1.828
MDO CA C CH1 0.000 -3.405 -0.175 3.176
MDO HCA H H 0.000 -2.374 -0.540 3.060
MDO CB C CH3 0.000 -4.177 -1.116 4.102
MDO HB3 H H 0.000 -5.171 -0.765 4.214
MDO HB2 H H 0.000 -4.192 -2.090 3.686
MDO HB1 H H 0.000 -3.706 -1.145 5.050
MDO N N NH2 0.000 -3.384 1.175 3.755
MDO H2 H H 0.000 -2.503 1.622 3.980
MDO H H H 0.000 -4.251 1.668 3.933
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
MDO OXT n/a C START
MDO C OXT CA3 .
MDO O C . .
MDO CA3 C N3 .
MDO HA31 CA3 . .
MDO HA32 CA3 . .
MDO N3 CA3 C1 .
MDO C2 N3 CA2 .
MDO O2 C2 HO2 .
MDO HO2 O2 . .
MDO CA2 C2 N2 .
MDO CB2 CA2 HB21 .
MDO HB23 CB2 . .
MDO HB22 CB2 . .
MDO HB21 CB2 . .
MDO N2 CA2 . .
MDO C1 N3 CA .
MDO CA C1 N .
MDO HCA CA . .
MDO CB CA HB1 .
MDO HB3 CB . .
MDO HB2 CB . .
MDO HB1 CB . .
MDO N CA H .
MDO H2 N . .
MDO H N . END
MDO C1 N2 . 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
MDO N CA single 1.450 0.020
MDO H N single 1.010 0.020
MDO H2 N single 1.010 0.020
MDO CA C1 single 1.480 0.020
MDO CB CA single 1.524 0.020
MDO HCA CA single 1.099 0.020
MDO C1 N2 double 1.350 0.020
MDO C1 N3 single 1.337 0.020
MDO HB1 CB single 1.059 0.020
MDO HB2 CB single 1.059 0.020
MDO HB3 CB single 1.059 0.020
MDO N2 CA2 single 1.350 0.020
MDO CA2 C2 double 1.490 0.020
MDO CB2 CA2 single 1.506 0.020
MDO O2 C2 single 1.480 0.020
MDO C2 N3 single 1.337 0.020
MDO HO2 O2 single 0.967 0.020
MDO HB21 CB2 single 1.059 0.020
MDO HB22 CB2 single 1.059 0.020
MDO HB23 CB2 single 1.059 0.020
MDO N3 CA3 single 1.462 0.020
MDO CA3 C single 1.510 0.020
MDO HA31 CA3 single 1.092 0.020
MDO HA32 CA3 single 1.092 0.020
MDO O C deloc 1.250 0.020
MDO C OXT deloc 1.250 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
MDO OXT C O 123.000 3.000
MDO OXT C CA3 118.500 3.000
MDO O C CA3 118.500 3.000
MDO C CA3 HA31 109.470 3.000
MDO C CA3 HA32 109.470 3.000
MDO C CA3 N3 109.500 3.000
MDO HA31 CA3 HA32 107.900 3.000
MDO HA31 CA3 N3 109.500 3.000
MDO HA32 CA3 N3 109.500 3.000
MDO CA3 N3 C2 126.000 3.000
MDO CA3 N3 C1 126.000 3.000
MDO C2 N3 C1 108.000 3.000
MDO N3 C2 O2 108.000 3.000
MDO N3 C2 CA2 108.000 3.000
MDO O2 C2 CA2 108.000 3.000
MDO C2 O2 HO2 120.000 3.000
MDO C2 CA2 CB2 126.000 3.000
MDO C2 CA2 N2 108.000 3.000
MDO CB2 CA2 N2 126.000 3.000
MDO CA2 CB2 HB23 109.470 3.000
MDO CA2 CB2 HB22 109.470 3.000
MDO CA2 CB2 HB21 109.470 3.000
MDO HB23 CB2 HB22 109.470 3.000
MDO HB23 CB2 HB21 109.470 3.000
MDO HB22 CB2 HB21 109.470 3.000
MDO CA2 N2 C1 108.000 3.000
MDO N3 C1 CA 126.000 3.000
MDO N3 C1 N2 108.000 3.000
MDO CA C1 N2 126.000 3.000
MDO C1 CA HCA 109.470 3.000
MDO C1 CA CB 109.470 3.000
MDO C1 CA N 109.470 3.000
MDO HCA CA CB 108.340 3.000
MDO HCA CA N 109.470 3.000
MDO CB CA N 109.470 3.000
MDO CA CB HB3 109.470 3.000
MDO CA CB HB2 109.470 3.000
MDO CA CB HB1 109.470 3.000
MDO HB3 CB HB2 109.470 3.000
MDO HB3 CB HB1 109.470 3.000
MDO HB2 CB HB1 109.470 3.000
MDO CA N H2 120.000 3.000
MDO CA N H 120.000 3.000
MDO H2 N H 120.000 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
MDO var_1 OXT C CA3 N3 179.996 20.000 3
MDO var_2 C CA3 N3 C1 -90.499 20.000 1
MDO CONST_1 CA3 N3 C2 CA2 180.000 0.000 0
MDO var_3 N3 C2 O2 HO2 -89.760 20.000 1
MDO CONST_2 N3 C2 CA2 N2 0.000 0.000 0
MDO var_4 C2 CA2 CB2 HB21 -89.971 20.000 1
MDO CONST_3 C2 CA2 N2 C1 0.000 0.000 0
MDO CONST_4 CA3 N3 C1 CA 0.000 0.000 0
MDO CONST_5 N3 C1 N2 CA2 0.000 0.000 0
MDO var_5 N3 C1 CA N 119.723 20.000 1
MDO var_6 C1 CA CB HB1 -179.948 20.000 3
MDO var_7 C1 CA N H 60.009 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
MDO chir_01 CA N C1 CB 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
MDO plan-1 N 0.020
MDO plan-1 CA 0.020
MDO plan-1 H 0.020
MDO plan-1 H2 0.020
MDO plan-2 C1 0.020
MDO plan-2 CA 0.020
MDO plan-2 N2 0.020
MDO plan-2 N3 0.020
MDO plan-2 CA2 0.020
MDO plan-2 C2 0.020
MDO plan-2 CB2 0.020
MDO plan-2 O2 0.020
MDO plan-2 CA3 0.020
MDO plan-3 C 0.020
MDO plan-3 CA3 0.020
MDO plan-3 O 0.020
MDO plan-3 OXT 0.020
# ------------------------------------------------------
|
