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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
IDA IDA '(2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDR' non-polymer 37 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IDA
#
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
IDA O2 O OC -0.500 0.000 0.000 0.000
IDA C15 C C 0.000 -1.212 -0.174 0.255
IDA O3 O OC -0.500 -1.712 -1.317 0.163
IDA C11 C CH2 0.000 -2.071 0.992 0.672
IDA H111 H H 0.000 -2.072 1.744 -0.120
IDA H112 H H 0.000 -1.668 1.431 1.587
IDA C8 C CR6 0.000 -3.480 0.516 0.918
IDA C4 C CR56 0.000 -4.404 0.507 -0.121
IDA N1 N NR15 0.000 -4.341 0.862 -1.450
IDA HN1 H H 0.000 -3.496 1.233 -1.930
IDA C7 C CR16 0.000 -3.856 0.089 2.172
IDA HC7 H H 0.000 -3.135 0.097 2.979
IDA C6 C CR6 0.000 -5.149 -0.350 2.411
IDA C12 C CH2 0.000 -5.538 -0.812 3.792
IDA H121 H H 0.000 -4.665 -1.236 4.293
IDA H122 H H 0.000 -6.317 -1.574 3.714
IDA C13 C CH2 0.000 -6.064 0.375 4.599
IDA H131 H H 0.000 -6.936 0.798 4.095
IDA H132 H H 0.000 -5.285 1.136 4.674
IDA C14 C CH3 0.000 -6.459 -0.094 6.000
IDA H143 H H 0.000 -7.216 -0.832 5.929
IDA H142 H H 0.000 -5.614 -0.505 6.490
IDA H141 H H 0.000 -6.824 0.728 6.562
IDA C5 C CR16 0.000 -6.073 -0.373 1.404
IDA HC5 H H 0.000 -7.079 -0.724 1.597
IDA C3 C CR56 0.000 -5.714 0.060 0.126
IDA C2 C CR15 0.000 -6.427 0.172 -1.147
IDA HC2 H H 0.000 -7.463 -0.086 -1.330
IDA C1 C CR5 0.000 -5.554 0.656 -2.045
IDA C9 C CH2 0.000 -5.866 0.930 -3.494
IDA HC91 H H 0.000 -5.245 1.756 -3.848
IDA HC92 H H 0.000 -6.919 1.199 -3.594
IDA C10 C C 0.000 -5.581 -0.302 -4.312
IDA O1 O O 0.000 -5.165 -1.305 -3.772
IDA N2 N NH2 0.000 -5.786 -0.290 -5.643
IDA HN22 H H 0.000 -6.133 0.546 -6.099
IDA HN21 H H 0.000 -5.596 -1.116 -6.197
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
IDA O2 n/a C15 START
IDA C15 O2 C11 .
IDA O3 C15 . .
IDA C11 C15 C8 .
IDA H111 C11 . .
IDA H112 C11 . .
IDA C8 C11 C7 .
IDA C4 C8 N1 .
IDA N1 C4 HN1 .
IDA HN1 N1 . .
IDA C7 C8 C6 .
IDA HC7 C7 . .
IDA C6 C7 C5 .
IDA C12 C6 C13 .
IDA H121 C12 . .
IDA H122 C12 . .
IDA C13 C12 C14 .
IDA H131 C13 . .
IDA H132 C13 . .
IDA C14 C13 H141 .
IDA H143 C14 . .
IDA H142 C14 . .
IDA H141 C14 . .
IDA C5 C6 C3 .
IDA HC5 C5 . .
IDA C3 C5 C2 .
IDA C2 C3 C1 .
IDA HC2 C2 . .
IDA C1 C2 C9 .
IDA C9 C1 C10 .
IDA HC91 C9 . .
IDA HC92 C9 . .
IDA C10 C9 N2 .
IDA O1 C10 . .
IDA N2 C10 HN21 .
IDA HN22 N2 . .
IDA HN21 N2 . END
IDA C1 N1 . ADD
IDA C4 C3 . 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
IDA N2 C10 single 1.332 0.020
IDA HN21 N2 single 1.010 0.020
IDA HN22 N2 single 1.010 0.020
IDA O1 C10 double 1.220 0.020
IDA C10 C9 single 1.510 0.020
IDA C9 C1 single 1.510 0.020
IDA HC91 C9 single 1.092 0.020
IDA HC92 C9 single 1.092 0.020
IDA C1 N1 single 1.340 0.020
IDA C1 C2 double 1.387 0.020
IDA N1 C4 single 1.340 0.020
IDA HN1 N1 single 1.040 0.020
IDA C4 C3 double 1.490 0.020
IDA C4 C8 single 1.490 0.020
IDA C2 C3 single 1.440 0.020
IDA C3 C5 single 1.390 0.020
IDA HC2 C2 single 1.083 0.020
IDA C5 C6 double 1.390 0.020
IDA HC5 C5 single 1.083 0.020
IDA C12 C6 single 1.511 0.020
IDA C6 C7 single 1.390 0.020
IDA C13 C12 single 1.524 0.020
IDA H121 C12 single 1.092 0.020
IDA H122 C12 single 1.092 0.020
IDA C14 C13 single 1.513 0.020
IDA H131 C13 single 1.092 0.020
IDA H132 C13 single 1.092 0.020
IDA H141 C14 single 1.059 0.020
IDA H142 C14 single 1.059 0.020
IDA H143 C14 single 1.059 0.020
IDA C7 C8 double 1.390 0.020
IDA HC7 C7 single 1.083 0.020
IDA C8 C11 single 1.511 0.020
IDA C11 C15 single 1.510 0.020
IDA H111 C11 single 1.092 0.020
IDA H112 C11 single 1.092 0.020
IDA O3 C15 deloc 1.250 0.020
IDA C15 O2 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
IDA O2 C15 O3 123.000 3.000
IDA O2 C15 C11 118.500 3.000
IDA O3 C15 C11 118.500 3.000
IDA C15 C11 H111 109.470 3.000
IDA C15 C11 H112 109.470 3.000
IDA C15 C11 C8 109.470 3.000
IDA H111 C11 H112 107.900 3.000
IDA H111 C11 C8 109.470 3.000
IDA H112 C11 C8 109.470 3.000
IDA C11 C8 C4 120.000 3.000
IDA C11 C8 C7 120.000 3.000
IDA C4 C8 C7 120.000 3.000
IDA C8 C4 N1 132.000 3.000
IDA C8 C4 C3 120.000 3.000
IDA N1 C4 C3 108.000 3.000
IDA C4 N1 HN1 126.000 3.000
IDA C4 N1 C1 108.000 3.000
IDA HN1 N1 C1 126.000 3.000
IDA C8 C7 HC7 120.000 3.000
IDA C8 C7 C6 120.000 3.000
IDA HC7 C7 C6 120.000 3.000
IDA C7 C6 C12 120.000 3.000
IDA C7 C6 C5 120.000 3.000
IDA C12 C6 C5 120.000 3.000
IDA C6 C12 H121 109.470 3.000
IDA C6 C12 H122 109.470 3.000
IDA C6 C12 C13 109.470 3.000
IDA H121 C12 H122 107.900 3.000
IDA H121 C12 C13 109.470 3.000
IDA H122 C12 C13 109.470 3.000
IDA C12 C13 H131 109.470 3.000
IDA C12 C13 H132 109.470 3.000
IDA C12 C13 C14 111.000 3.000
IDA H131 C13 H132 107.900 3.000
IDA H131 C13 C14 109.470 3.000
IDA H132 C13 C14 109.470 3.000
IDA C13 C14 H143 109.470 3.000
IDA C13 C14 H142 109.470 3.000
IDA C13 C14 H141 109.470 3.000
IDA H143 C14 H142 109.470 3.000
IDA H143 C14 H141 109.470 3.000
IDA H142 C14 H141 109.470 3.000
IDA C6 C5 HC5 120.000 3.000
IDA C6 C5 C3 120.000 3.000
IDA HC5 C5 C3 120.000 3.000
IDA C5 C3 C2 126.000 3.000
IDA C5 C3 C4 120.000 3.000
IDA C2 C3 C4 120.000 3.000
IDA C3 C2 HC2 108.000 3.000
IDA C3 C2 C1 108.000 3.000
IDA HC2 C2 C1 126.000 3.000
IDA C2 C1 C9 126.000 3.000
IDA C2 C1 N1 108.000 3.000
IDA C9 C1 N1 126.000 3.000
IDA C1 C9 HC91 109.470 3.000
IDA C1 C9 HC92 109.470 3.000
IDA C1 C9 C10 109.500 3.000
IDA HC91 C9 HC92 107.900 3.000
IDA HC91 C9 C10 109.470 3.000
IDA HC92 C9 C10 109.470 3.000
IDA C9 C10 O1 120.500 3.000
IDA C9 C10 N2 116.500 3.000
IDA O1 C10 N2 123.000 3.000
IDA C10 N2 HN22 120.000 3.000
IDA C10 N2 HN21 120.000 3.000
IDA HN22 N2 HN21 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
IDA var_1 O2 C15 C11 C8 179.994 20.000 3
IDA var_2 C15 C11 C8 C7 90.031 20.000 2
IDA CONST_1 C11 C8 C4 N1 0.000 0.000 0
IDA CONST_2 C8 C4 C3 C5 0.000 0.000 0
IDA CONST_3 C8 C4 N1 C1 180.000 0.000 0
IDA CONST_4 C11 C8 C7 C6 180.000 0.000 0
IDA CONST_5 C8 C7 C6 C5 0.000 0.000 0
IDA var_3 C7 C6 C12 C13 89.984 20.000 2
IDA var_4 C6 C12 C13 C14 179.993 20.000 3
IDA var_5 C12 C13 C14 H141 179.980 20.000 3
IDA CONST_6 C7 C6 C5 C3 0.000 0.000 0
IDA CONST_7 C6 C5 C3 C2 180.000 0.000 0
IDA CONST_8 C5 C3 C2 C1 180.000 0.000 0
IDA CONST_9 C3 C2 C1 C9 180.000 0.000 0
IDA CONST_10 C2 C1 N1 C4 0.000 0.000 0
IDA var_6 C2 C1 C9 C10 -89.979 20.000 2
IDA var_7 C1 C9 C10 N2 -179.962 20.000 3
IDA CONST_11 C9 C10 N2 HN21 180.000 0.000 0
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
IDA plan-1 N2 0.020
IDA plan-1 C10 0.020
IDA plan-1 HN21 0.020
IDA plan-1 HN22 0.020
IDA plan-2 C10 0.020
IDA plan-2 N2 0.020
IDA plan-2 O1 0.020
IDA plan-2 C9 0.020
IDA plan-2 HN22 0.020
IDA plan-2 HN21 0.020
IDA plan-3 C1 0.020
IDA plan-3 C9 0.020
IDA plan-3 N1 0.020
IDA plan-3 C2 0.020
IDA plan-3 C4 0.020
IDA plan-3 HN1 0.020
IDA plan-3 C3 0.020
IDA plan-3 C8 0.020
IDA plan-3 C5 0.020
IDA plan-3 C6 0.020
IDA plan-3 C7 0.020
IDA plan-3 HC2 0.020
IDA plan-3 HC5 0.020
IDA plan-3 C12 0.020
IDA plan-3 HC7 0.020
IDA plan-3 C11 0.020
IDA plan-4 C15 0.020
IDA plan-4 C11 0.020
IDA plan-4 O3 0.020
IDA plan-4 O2 0.020
# ------------------------------------------------------
|
