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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
DPM DPM '"3-{2-[4-(2-CARBOXY-ETHYL)-3-CARBOXY' non-polymer 50 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPM
#
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
DPM O4B O OC -0.500 0.000 0.000 0.000
DPM C9B C C 0.000 -0.831 -0.115 -0.928
DPM O3B O OC -0.500 -0.466 0.030 -2.116
DPM C8B C CH2 0.000 -2.271 -0.431 -0.616
DPM H8B1 H H 0.000 -2.687 0.357 0.015
DPM H8B2 H H 0.000 -2.327 -1.385 -0.089
DPM C7B C CH2 0.000 -3.068 -0.518 -1.918
DPM H7B1 H H 0.000 -2.650 -1.305 -2.548
DPM H7B2 H H 0.000 -3.009 0.437 -2.444
DPM C3B C CR5 0.000 -4.508 -0.833 -1.606
DPM C2B C CR5 0.000 -5.490 0.038 -1.382
DPM C5B C CH2 0.000 -5.342 1.537 -1.396
DPM H5B1 H H 0.000 -4.331 1.805 -1.083
DPM H5B2 H H 0.000 -6.064 1.980 -0.707
DPM C6B C C 0.000 -5.593 2.054 -2.789
DPM O2B O OC -0.500 -5.521 3.281 -3.024
DPM O1B O OC -0.500 -5.874 1.256 -3.711
DPM C4B C CH2 0.000 -5.136 -2.205 -1.486
DPM H4B1 H H 0.000 -4.677 -2.785 -0.682
DPM H4B2 H H 0.000 -5.060 -2.761 -2.423
DPM NB N NRD5 0.000 -6.550 -1.962 -1.172
DPM C1B C CR5 0.000 -6.734 -0.685 -1.114
DPM CHB C CH2 0.000 -8.055 -0.027 -0.814
DPM HCB1 H H 0.000 -8.344 0.608 -1.654
DPM HCB2 H H 0.000 -7.961 0.583 0.086
DPM C4A C CH1 0.000 -9.121 -1.103 -0.594
DPM H4A H H 0.000 -8.845 -1.743 0.255
DPM NA N NRD5 0.000 -9.285 -1.912 -1.808
DPM C1A C CR5 0.000 -10.503 -1.781 -2.215
DPM CHA C CH3 0.000 -11.071 -2.456 -3.438
DPM HCA3 H H 0.000 -11.881 -3.077 -3.154
DPM HCA2 H H 0.000 -11.412 -1.722 -4.121
DPM HCA1 H H 0.000 -10.320 -3.044 -3.898
DPM C3A C CR5 0.000 -10.471 -0.463 -0.352
DPM C2A C CR5 0.000 -11.259 -0.886 -1.337
DPM C5A C CH2 0.000 -12.707 -0.510 -1.516
DPM H5A1 H H 0.000 -13.157 -0.319 -0.539
DPM H5A2 H H 0.000 -13.238 -1.329 -2.006
DPM C6A C C 0.000 -12.802 0.731 -2.364
DPM O2A O OC -0.500 -13.921 1.217 -2.637
DPM O1A O OC -0.500 -11.762 1.275 -2.796
DPM C7A C CH2 0.000 -10.844 0.467 0.773
DPM H7A1 H H 0.000 -11.623 1.153 0.433
DPM H7A2 H H 0.000 -9.965 1.039 1.078
DPM C8A C CH2 0.000 -11.362 -0.347 1.960
DPM H8A1 H H 0.000 -10.583 -1.034 2.297
DPM H8A2 H H 0.000 -12.240 -0.919 1.652
DPM C9A C C 0.000 -11.736 0.582 3.085
DPM O3A O OC -0.500 -11.598 1.818 2.946
DPM O4A O OC -0.500 -12.185 0.119 4.156
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
DPM O4B n/a C9B START
DPM C9B O4B C8B .
DPM O3B C9B . .
DPM C8B C9B C7B .
DPM H8B1 C8B . .
DPM H8B2 C8B . .
DPM C7B C8B C3B .
DPM H7B1 C7B . .
DPM H7B2 C7B . .
DPM C3B C7B C4B .
DPM C2B C3B C5B .
DPM C5B C2B C6B .
DPM H5B1 C5B . .
DPM H5B2 C5B . .
DPM C6B C5B O1B .
DPM O2B C6B . .
DPM O1B C6B . .
DPM C4B C3B NB .
DPM H4B1 C4B . .
DPM H4B2 C4B . .
DPM NB C4B C1B .
DPM C1B NB CHB .
DPM CHB C1B C4A .
DPM HCB1 CHB . .
DPM HCB2 CHB . .
DPM C4A CHB C3A .
DPM H4A C4A . .
DPM NA C4A C1A .
DPM C1A NA CHA .
DPM CHA C1A HCA1 .
DPM HCA3 CHA . .
DPM HCA2 CHA . .
DPM HCA1 CHA . .
DPM C3A C4A C7A .
DPM C2A C3A C5A .
DPM C5A C2A C6A .
DPM H5A1 C5A . .
DPM H5A2 C5A . .
DPM C6A C5A O1A .
DPM O2A C6A . .
DPM O1A C6A . .
DPM C7A C3A C8A .
DPM H7A1 C7A . .
DPM H7A2 C7A . .
DPM C8A C7A C9A .
DPM H8A1 C8A . .
DPM H8A2 C8A . .
DPM C9A C8A O4A .
DPM O3A C9A . .
DPM O4A C9A . END
DPM C1A C2A . ADD
DPM C1B C2B . 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
DPM C1A C2A single 1.490 0.020
DPM CHA C1A single 1.506 0.020
DPM C1A NA double 1.350 0.020
DPM C2A C3A double 1.490 0.020
DPM C5A C2A single 1.510 0.020
DPM C3A C4A single 1.480 0.020
DPM C7A C3A single 1.510 0.020
DPM NA C4A single 1.467 0.020
DPM C4A CHB single 1.524 0.020
DPM H4A C4A single 1.099 0.020
DPM C6A C5A single 1.510 0.020
DPM H5A1 C5A single 1.092 0.020
DPM H5A2 C5A single 1.092 0.020
DPM O1A C6A deloc 1.250 0.020
DPM O2A C6A deloc 1.250 0.020
DPM C8A C7A single 1.524 0.020
DPM H7A1 C7A single 1.092 0.020
DPM H7A2 C7A single 1.092 0.020
DPM C9A C8A single 1.510 0.020
DPM H8A1 C8A single 1.092 0.020
DPM H8A2 C8A single 1.092 0.020
DPM O3A C9A deloc 1.250 0.020
DPM O4A C9A deloc 1.250 0.020
DPM HCA1 CHA single 1.059 0.020
DPM HCA2 CHA single 1.059 0.020
DPM HCA3 CHA single 1.059 0.020
DPM C1B C2B single 1.490 0.020
DPM CHB C1B single 1.510 0.020
DPM C1B NB double 1.350 0.020
DPM C2B C3B double 1.490 0.020
DPM C5B C2B single 1.510 0.020
DPM C4B C3B single 1.510 0.020
DPM C3B C7B single 1.510 0.020
DPM NB C4B single 1.464 0.020
DPM H4B1 C4B single 1.092 0.020
DPM H4B2 C4B single 1.092 0.020
DPM C6B C5B single 1.510 0.020
DPM H5B1 C5B single 1.092 0.020
DPM H5B2 C5B single 1.092 0.020
DPM O1B C6B deloc 1.250 0.020
DPM O2B C6B deloc 1.250 0.020
DPM C7B C8B single 1.524 0.020
DPM H7B1 C7B single 1.092 0.020
DPM H7B2 C7B single 1.092 0.020
DPM C8B C9B single 1.510 0.020
DPM H8B1 C8B single 1.092 0.020
DPM H8B2 C8B single 1.092 0.020
DPM O3B C9B deloc 1.250 0.020
DPM C9B O4B deloc 1.250 0.020
DPM HCB1 CHB single 1.092 0.020
DPM HCB2 CHB single 1.092 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
DPM O4B C9B O3B 123.000 3.000
DPM O4B C9B C8B 118.500 3.000
DPM O3B C9B C8B 118.500 3.000
DPM C9B C8B H8B1 109.470 3.000
DPM C9B C8B H8B2 109.470 3.000
DPM C9B C8B C7B 109.470 3.000
DPM H8B1 C8B H8B2 107.900 3.000
DPM H8B1 C8B C7B 109.470 3.000
DPM H8B2 C8B C7B 109.470 3.000
DPM C8B C7B H7B1 109.470 3.000
DPM C8B C7B H7B2 109.470 3.000
DPM C8B C7B C3B 109.470 3.000
DPM H7B1 C7B H7B2 107.900 3.000
DPM H7B1 C7B C3B 109.470 3.000
DPM H7B2 C7B C3B 109.470 3.000
DPM C7B C3B C2B 126.000 3.000
DPM C7B C3B C4B 108.000 3.000
DPM C2B C3B C4B 126.000 3.000
DPM C3B C2B C5B 126.000 3.000
DPM C3B C2B C1B 108.000 3.000
DPM C5B C2B C1B 126.000 3.000
DPM C2B C5B H5B1 109.470 3.000
DPM C2B C5B H5B2 109.470 3.000
DPM C2B C5B C6B 109.500 3.000
DPM H5B1 C5B H5B2 107.900 3.000
DPM H5B1 C5B C6B 109.470 3.000
DPM H5B2 C5B C6B 109.470 3.000
DPM C5B C6B O2B 118.500 3.000
DPM C5B C6B O1B 118.500 3.000
DPM O2B C6B O1B 123.000 3.000
DPM C3B C4B H4B1 109.470 3.000
DPM C3B C4B H4B2 109.470 3.000
DPM C3B C4B NB 109.500 3.000
DPM H4B1 C4B H4B2 107.900 3.000
DPM H4B1 C4B NB 109.500 3.000
DPM H4B2 C4B NB 109.500 3.000
DPM C4B NB C1B 108.000 3.000
DPM NB C1B CHB 126.000 3.000
DPM NB C1B C2B 108.000 3.000
DPM CHB C1B C2B 126.000 3.000
DPM C1B CHB HCB1 109.470 3.000
DPM C1B CHB HCB2 109.470 3.000
DPM C1B CHB C4A 109.470 3.000
DPM HCB1 CHB HCB2 107.900 3.000
DPM HCB1 CHB C4A 109.470 3.000
DPM HCB2 CHB C4A 109.470 3.000
DPM CHB C4A H4A 108.340 3.000
DPM CHB C4A NA 109.500 3.000
DPM CHB C4A C3A 109.470 3.000
DPM H4A C4A NA 109.500 3.000
DPM H4A C4A C3A 109.470 3.000
DPM NA C4A C3A 109.500 3.000
DPM C4A NA C1A 108.000 3.000
DPM NA C1A CHA 126.000 3.000
DPM NA C1A C2A 108.000 3.000
DPM CHA C1A C2A 126.000 3.000
DPM C1A CHA HCA3 109.470 3.000
DPM C1A CHA HCA2 109.470 3.000
DPM C1A CHA HCA1 109.470 3.000
DPM HCA3 CHA HCA2 109.470 3.000
DPM HCA3 CHA HCA1 109.470 3.000
DPM HCA2 CHA HCA1 109.470 3.000
DPM C4A C3A C2A 126.000 3.000
DPM C4A C3A C7A 108.000 3.000
DPM C2A C3A C7A 126.000 3.000
DPM C3A C2A C5A 126.000 3.000
DPM C3A C2A C1A 108.000 3.000
DPM C5A C2A C1A 126.000 3.000
DPM C2A C5A H5A1 109.470 3.000
DPM C2A C5A H5A2 109.470 3.000
DPM C2A C5A C6A 109.500 3.000
DPM H5A1 C5A H5A2 107.900 3.000
DPM H5A1 C5A C6A 109.470 3.000
DPM H5A2 C5A C6A 109.470 3.000
DPM C5A C6A O2A 118.500 3.000
DPM C5A C6A O1A 118.500 3.000
DPM O2A C6A O1A 123.000 3.000
DPM C3A C7A H7A1 109.470 3.000
DPM C3A C7A H7A2 109.470 3.000
DPM C3A C7A C8A 109.470 3.000
DPM H7A1 C7A H7A2 107.900 3.000
DPM H7A1 C7A C8A 109.470 3.000
DPM H7A2 C7A C8A 109.470 3.000
DPM C7A C8A H8A1 109.470 3.000
DPM C7A C8A H8A2 109.470 3.000
DPM C7A C8A C9A 109.470 3.000
DPM H8A1 C8A H8A2 107.900 3.000
DPM H8A1 C8A C9A 109.470 3.000
DPM H8A2 C8A C9A 109.470 3.000
DPM C8A C9A O3A 118.500 3.000
DPM C8A C9A O4A 118.500 3.000
DPM O3A C9A O4A 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
DPM var_1 O4B C9B C8B C7B -179.951 20.000 3
DPM var_2 C9B C8B C7B C3B 180.000 20.000 3
DPM var_3 C8B C7B C3B C4B -89.953 20.000 2
DPM CONST_1 C7B C3B C2B C5B 0.000 0.000 0
DPM var_4 C3B C2B C5B C6B 89.972 20.000 2
DPM var_5 C2B C5B C6B O1B 0.015 20.000 3
DPM CONST_2 C7B C3B C4B NB 180.000 0.000 0
DPM CONST_3 C3B C4B NB C1B 0.000 0.000 0
DPM CONST_4 C4B NB C1B CHB 180.000 0.000 0
DPM CONST_5 NB C1B C2B C3B 0.000 0.000 0
DPM var_6 NB C1B CHB C4A -0.022 20.000 2
DPM var_7 C1B CHB C4A C3A -177.488 20.000 3
DPM CONST_6 CHB C4A NA C1A -120.000 0.000 0
DPM CONST_7 C4A NA C1A CHA 180.000 0.000 0
DPM CONST_8 NA C1A C2A C3A 0.000 0.000 0
DPM var_8 NA C1A CHA HCA1 -0.007 20.000 1
DPM var_9 CHB C4A C3A C7A -60.000 20.000 1
DPM CONST_9 C4A C3A C2A C5A 180.000 0.000 0
DPM var_10 C3A C2A C5A C6A 90.003 20.000 2
DPM var_11 C2A C5A C6A O1A 0.009 20.000 3
DPM var_12 C4A C3A C7A C8A -90.000 20.000 2
DPM var_13 C3A C7A C8A C9A 180.000 20.000 3
DPM var_14 C7A C8A C9A O4A 179.977 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
DPM chir_01 C4A C3A NA CHB 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
DPM plan-1 C1A 0.020
DPM plan-1 C2A 0.020
DPM plan-1 CHA 0.020
DPM plan-1 NA 0.020
DPM plan-1 C3A 0.020
DPM plan-1 C4A 0.020
DPM plan-1 C5A 0.020
DPM plan-1 C7A 0.020
DPM plan-2 C6A 0.020
DPM plan-2 C5A 0.020
DPM plan-2 O1A 0.020
DPM plan-2 O2A 0.020
DPM plan-3 C9A 0.020
DPM plan-3 C8A 0.020
DPM plan-3 O3A 0.020
DPM plan-3 O4A 0.020
DPM plan-4 C1B 0.020
DPM plan-4 C2B 0.020
DPM plan-4 CHB 0.020
DPM plan-4 NB 0.020
DPM plan-4 C3B 0.020
DPM plan-4 C4B 0.020
DPM plan-4 C5B 0.020
DPM plan-4 C7B 0.020
DPM plan-5 C6B 0.020
DPM plan-5 C5B 0.020
DPM plan-5 O1B 0.020
DPM plan-5 O2B 0.020
DPM plan-6 C9B 0.020
DPM plan-6 C8B 0.020
DPM plan-6 O3B 0.020
DPM plan-6 O4B 0.020
# ------------------------------------------------------
|
