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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
P01 P01 '2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOP' non-polymer 52 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P01
#
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
P01 CL1 CL CL 0.000 0.000 0.000 0.000
P01 C5A C CR6 0.000 -1.606 0.265 0.601
P01 C4A C CR16 0.000 -1.878 1.372 1.386
P01 H4A H H 0.000 -1.087 2.073 1.624
P01 C3A C CR16 0.000 -3.156 1.586 1.867
P01 H3A H H 0.000 -3.365 2.454 2.481
P01 C2A C CR16 0.000 -4.167 0.695 1.565
P01 H2A H H 0.000 -5.169 0.864 1.941
P01 C1A C CR6 0.000 -3.899 -0.418 0.779
P01 C6A C CR16 0.000 -2.613 -0.634 0.302
P01 H6A H H 0.000 -2.399 -1.505 -0.305
P01 N6 N NH1 0.000 -4.921 -1.322 0.472
P01 HN6 H H 0.000 -4.725 -2.312 0.431
P01 C6 C CR6 0.000 -6.202 -0.860 0.225
P01 N1 N NRD6 0.000 -6.454 0.443 0.163
P01 C2 C CR6 0.000 -7.679 0.895 -0.073
P01 N21 N NH1 0.000 -7.889 2.263 -0.127
P01 H21 H H 0.000 -8.814 2.626 -0.306
P01 C22 C CH1 0.000 -6.768 3.184 0.076
P01 H22 H H 0.000 -6.075 2.761 0.817
P01 C23 C CH2 0.000 -6.033 3.393 -1.249
P01 H231 H H 0.000 -5.731 2.425 -1.654
P01 H232 H H 0.000 -5.146 4.008 -1.079
P01 O24 O OH1 0.000 -6.899 4.050 -2.175
P01 H24 H H 0.000 -6.434 4.181 -3.013
P01 C25 C CH1 0.000 -7.297 4.527 0.583
P01 H25 H H 0.000 -7.990 4.951 -0.157
P01 C27 C CH3 0.000 -6.127 5.489 0.795
P01 H273 H H 0.000 -5.617 5.635 -0.122
P01 H272 H H 0.000 -6.492 6.419 1.147
P01 H271 H H 0.000 -5.458 5.082 1.509
P01 C26 C CH3 0.000 -8.032 4.319 1.909
P01 H263 H H 0.000 -8.843 3.653 1.763
P01 H262 H H 0.000 -7.365 3.910 2.623
P01 H261 H H 0.000 -8.398 5.248 2.261
P01 N3 N NRD6 0.000 -8.708 0.083 -0.254
P01 C4 C CR56 0.000 -8.544 -1.235 -0.215
P01 C5 C CR56 0.000 -7.265 -1.759 0.033
P01 N9 N NR5 0.000 -9.375 -2.318 -0.361
P01 C8 C CR15 0.000 -8.615 -3.440 -0.206
P01 H8 H H 0.000 -8.987 -4.456 -0.266
P01 N7 N NRD5 0.000 -7.378 -3.110 0.025
P01 C10 C CH1 0.000 -10.814 -2.276 -0.633
P01 H10 H H 0.000 -11.143 -1.230 -0.706
P01 C12 C CH3 0.000 -11.568 -2.971 0.503
P01 H123 H H 0.000 -11.253 -3.980 0.573
P01 H122 H H 0.000 -11.368 -2.475 1.417
P01 H121 H H 0.000 -12.609 -2.940 0.307
P01 C11 C CH3 0.000 -11.104 -2.995 -1.953
P01 H113 H H 0.000 -12.145 -2.965 -2.151
P01 H112 H H 0.000 -10.582 -2.515 -2.740
P01 H111 H H 0.000 -10.788 -4.003 -1.884
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
P01 CL1 n/a C5A START
P01 C5A CL1 C4A .
P01 C4A C5A C3A .
P01 H4A C4A . .
P01 C3A C4A C2A .
P01 H3A C3A . .
P01 C2A C3A C1A .
P01 H2A C2A . .
P01 C1A C2A N6 .
P01 C6A C1A H6A .
P01 H6A C6A . .
P01 N6 C1A C6 .
P01 HN6 N6 . .
P01 C6 N6 N1 .
P01 N1 C6 C2 .
P01 C2 N1 N3 .
P01 N21 C2 C22 .
P01 H21 N21 . .
P01 C22 N21 C25 .
P01 H22 C22 . .
P01 C23 C22 O24 .
P01 H231 C23 . .
P01 H232 C23 . .
P01 O24 C23 H24 .
P01 H24 O24 . .
P01 C25 C22 C26 .
P01 H25 C25 . .
P01 C27 C25 H271 .
P01 H273 C27 . .
P01 H272 C27 . .
P01 H271 C27 . .
P01 C26 C25 H261 .
P01 H263 C26 . .
P01 H262 C26 . .
P01 H261 C26 . .
P01 N3 C2 C4 .
P01 C4 N3 N9 .
P01 C5 C4 . .
P01 N9 C4 C10 .
P01 C8 N9 N7 .
P01 H8 C8 . .
P01 N7 C8 . .
P01 C10 N9 C11 .
P01 H10 C10 . .
P01 C12 C10 H121 .
P01 H123 C12 . .
P01 H122 C12 . .
P01 H121 C12 . .
P01 C11 C10 H111 .
P01 H113 C11 . .
P01 H112 C11 . .
P01 H111 C11 . END
P01 C5A C6A . ADD
P01 C6 C5 . ADD
P01 C5 N7 . 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
P01 C5A CL1 single 1.795 0.020
P01 C5A C6A double 1.390 0.020
P01 C4A C5A single 1.390 0.020
P01 C6A C1A single 1.390 0.020
P01 H6A C6A single 1.083 0.020
P01 C1A C2A double 1.390 0.020
P01 N6 C1A single 1.350 0.020
P01 C2A C3A single 1.390 0.020
P01 H2A C2A single 1.083 0.020
P01 C3A C4A double 1.390 0.020
P01 H3A C3A single 1.083 0.020
P01 H4A C4A single 1.083 0.020
P01 C6 N6 single 1.350 0.020
P01 HN6 N6 single 1.010 0.020
P01 C6 C5 double 1.490 0.020
P01 N1 C6 single 1.350 0.020
P01 C5 N7 single 1.350 0.020
P01 C5 C4 single 1.490 0.020
P01 N7 C8 double 1.350 0.020
P01 N9 C4 single 1.337 0.020
P01 C4 N3 double 1.355 0.020
P01 C10 N9 single 1.485 0.020
P01 C8 N9 single 1.337 0.020
P01 C11 C10 single 1.524 0.020
P01 C12 C10 single 1.524 0.020
P01 H10 C10 single 1.099 0.020
P01 H111 C11 single 1.059 0.020
P01 H112 C11 single 1.059 0.020
P01 H113 C11 single 1.059 0.020
P01 H121 C12 single 1.059 0.020
P01 H122 C12 single 1.059 0.020
P01 H123 C12 single 1.059 0.020
P01 H8 C8 single 1.083 0.020
P01 N3 C2 single 1.350 0.020
P01 C2 N1 double 1.350 0.020
P01 N21 C2 single 1.350 0.020
P01 C22 N21 single 1.450 0.020
P01 H21 N21 single 1.010 0.020
P01 C25 C22 single 1.524 0.020
P01 C23 C22 single 1.524 0.020
P01 H22 C22 single 1.099 0.020
P01 C26 C25 single 1.524 0.020
P01 C27 C25 single 1.524 0.020
P01 H25 C25 single 1.099 0.020
P01 H261 C26 single 1.059 0.020
P01 H262 C26 single 1.059 0.020
P01 H263 C26 single 1.059 0.020
P01 H271 C27 single 1.059 0.020
P01 H272 C27 single 1.059 0.020
P01 H273 C27 single 1.059 0.020
P01 O24 C23 single 1.432 0.020
P01 H231 C23 single 1.092 0.020
P01 H232 C23 single 1.092 0.020
P01 H24 O24 single 0.967 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
P01 CL1 C5A C4A 120.000 3.000
P01 CL1 C5A C6A 120.000 3.000
P01 C4A C5A C6A 120.000 3.000
P01 C5A C4A H4A 120.000 3.000
P01 C5A C4A C3A 120.000 3.000
P01 H4A C4A C3A 120.000 3.000
P01 C4A C3A H3A 120.000 3.000
P01 C4A C3A C2A 120.000 3.000
P01 H3A C3A C2A 120.000 3.000
P01 C3A C2A H2A 120.000 3.000
P01 C3A C2A C1A 120.000 3.000
P01 H2A C2A C1A 120.000 3.000
P01 C2A C1A C6A 120.000 3.000
P01 C2A C1A N6 120.000 3.000
P01 C6A C1A N6 120.000 3.000
P01 C1A C6A H6A 120.000 3.000
P01 C1A C6A C5A 120.000 3.000
P01 H6A C6A C5A 120.000 3.000
P01 C1A N6 HN6 120.000 3.000
P01 C1A N6 C6 120.000 3.000
P01 HN6 N6 C6 120.000 3.000
P01 N6 C6 N1 120.000 3.000
P01 N6 C6 C5 120.000 3.000
P01 N1 C6 C5 120.000 3.000
P01 C6 N1 C2 120.000 3.000
P01 N1 C2 N21 120.000 3.000
P01 N1 C2 N3 120.000 3.000
P01 N21 C2 N3 120.000 3.000
P01 C2 N21 H21 120.000 3.000
P01 C2 N21 C22 120.000 3.000
P01 H21 N21 C22 118.500 3.000
P01 N21 C22 H22 108.550 3.000
P01 N21 C22 C23 110.000 3.000
P01 N21 C22 C25 110.000 3.000
P01 H22 C22 C23 108.340 3.000
P01 H22 C22 C25 108.340 3.000
P01 C23 C22 C25 111.000 3.000
P01 C22 C23 H231 109.470 3.000
P01 C22 C23 H232 109.470 3.000
P01 C22 C23 O24 109.470 3.000
P01 H231 C23 H232 107.900 3.000
P01 H231 C23 O24 109.470 3.000
P01 H232 C23 O24 109.470 3.000
P01 C23 O24 H24 109.470 3.000
P01 C22 C25 H25 108.340 3.000
P01 C22 C25 C27 111.000 3.000
P01 C22 C25 C26 111.000 3.000
P01 H25 C25 C27 108.340 3.000
P01 H25 C25 C26 108.340 3.000
P01 C27 C25 C26 111.000 3.000
P01 C25 C27 H273 109.470 3.000
P01 C25 C27 H272 109.470 3.000
P01 C25 C27 H271 109.470 3.000
P01 H273 C27 H272 109.470 3.000
P01 H273 C27 H271 109.470 3.000
P01 H272 C27 H271 109.470 3.000
P01 C25 C26 H263 109.470 3.000
P01 C25 C26 H262 109.470 3.000
P01 C25 C26 H261 109.470 3.000
P01 H263 C26 H262 109.470 3.000
P01 H263 C26 H261 109.470 3.000
P01 H262 C26 H261 109.470 3.000
P01 C2 N3 C4 120.000 3.000
P01 N3 C4 C5 120.000 3.000
P01 N3 C4 N9 132.000 3.000
P01 C5 C4 N9 108.000 3.000
P01 C4 C5 C6 120.000 3.000
P01 C4 C5 N7 108.000 3.000
P01 C6 C5 N7 132.000 3.000
P01 C4 N9 C8 108.000 3.000
P01 C4 N9 C10 126.000 3.000
P01 C8 N9 C10 126.000 3.000
P01 N9 C8 H8 126.000 3.000
P01 N9 C8 N7 108.000 3.000
P01 H8 C8 N7 126.000 3.000
P01 C8 N7 C5 108.000 3.000
P01 N9 C10 H10 109.470 3.000
P01 N9 C10 C12 109.500 3.000
P01 N9 C10 C11 109.500 3.000
P01 H10 C10 C12 108.340 3.000
P01 H10 C10 C11 108.340 3.000
P01 C12 C10 C11 111.000 3.000
P01 C10 C12 H123 109.470 3.000
P01 C10 C12 H122 109.470 3.000
P01 C10 C12 H121 109.470 3.000
P01 H123 C12 H122 109.470 3.000
P01 H123 C12 H121 109.470 3.000
P01 H122 C12 H121 109.470 3.000
P01 C10 C11 H113 109.470 3.000
P01 C10 C11 H112 109.470 3.000
P01 C10 C11 H111 109.470 3.000
P01 H113 C11 H112 109.470 3.000
P01 H113 C11 H111 109.470 3.000
P01 H112 C11 H111 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
P01 CONST_1 CL1 C5A C6A C1A 180.000 0.000 0
P01 CONST_2 CL1 C5A C4A C3A 180.000 0.000 0
P01 CONST_3 C5A C4A C3A C2A 0.000 0.000 0
P01 CONST_4 C4A C3A C2A C1A 0.000 0.000 0
P01 CONST_5 C3A C2A C1A N6 180.000 0.000 0
P01 CONST_6 C2A C1A C6A C5A 0.000 0.000 0
P01 var_1 C2A C1A N6 C6 37.364 20.000 1
P01 var_2 C1A N6 C6 N1 5.711 20.000 1
P01 CONST_7 N6 C6 C5 C4 180.000 0.000 0
P01 CONST_8 N6 C6 N1 C2 180.000 0.000 0
P01 CONST_9 C6 N1 C2 N3 0.000 0.000 0
P01 var_3 N1 C2 N21 C22 -0.070 20.000 1
P01 var_4 C2 N21 C22 C25 -154.958 20.000 3
P01 var_5 N21 C22 C23 O24 64.973 20.000 3
P01 var_6 C22 C23 O24 H24 -179.983 20.000 1
P01 var_7 N21 C22 C25 C26 60.008 20.000 3
P01 var_8 C22 C25 C27 H271 -59.978 20.000 3
P01 var_9 C22 C25 C26 H261 179.998 20.000 3
P01 CONST_10 N1 C2 N3 C4 0.000 0.000 0
P01 CONST_11 C2 N3 C4 N9 180.000 0.000 0
P01 CONST_12 N3 C4 C5 C6 0.000 0.000 0
P01 CONST_13 C4 C5 N7 C8 0.000 0.000 0
P01 CONST_14 N3 C4 N9 C10 0.000 0.000 0
P01 CONST_15 C4 N9 C8 N7 0.000 0.000 0
P01 CONST_16 N9 C8 N7 C5 0.000 0.000 0
P01 var_10 C4 N9 C10 C11 120.015 20.000 1
P01 var_11 N9 C10 C12 H121 179.974 20.000 3
P01 var_12 N9 C10 C11 H111 59.998 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
P01 chir_01 C10 N9 C11 C12 negativ
P01 chir_02 C22 N21 C25 C23 positiv
P01 chir_03 C25 C22 C26 C27 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
P01 plan-1 C5A 0.020
P01 plan-1 CL1 0.020
P01 plan-1 C6A 0.020
P01 plan-1 C4A 0.020
P01 plan-1 C1A 0.020
P01 plan-1 C2A 0.020
P01 plan-1 C3A 0.020
P01 plan-1 H6A 0.020
P01 plan-1 N6 0.020
P01 plan-1 H2A 0.020
P01 plan-1 H3A 0.020
P01 plan-1 H4A 0.020
P01 plan-1 HN6 0.020
P01 plan-2 N6 0.020
P01 plan-2 C1A 0.020
P01 plan-2 C6 0.020
P01 plan-2 HN6 0.020
P01 plan-3 C6 0.020
P01 plan-3 N6 0.020
P01 plan-3 C5 0.020
P01 plan-3 N1 0.020
P01 plan-3 N3 0.020
P01 plan-3 C2 0.020
P01 plan-3 N7 0.020
P01 plan-3 C4 0.020
P01 plan-3 N9 0.020
P01 plan-3 C8 0.020
P01 plan-3 C10 0.020
P01 plan-3 H8 0.020
P01 plan-3 N21 0.020
P01 plan-3 HN6 0.020
P01 plan-3 H21 0.020
P01 plan-4 N21 0.020
P01 plan-4 C2 0.020
P01 plan-4 C22 0.020
P01 plan-4 H21 0.020
# ------------------------------------------------------
|
