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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
XM1 XM1 '(2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(' non-polymer 51 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XM1
#
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
XM1 O18 O O 0.000 0.000 0.000 0.000
XM1 C17 C C 0.000 -1.197 0.194 -0.013
XM1 C19 C CH1 0.000 -2.137 -0.923 -0.386
XM1 H19 H H 0.000 -3.037 -0.870 0.243
XM1 C21 C CH2 0.000 -1.442 -2.269 -0.168
XM1 H21 H H 0.000 -0.515 -2.297 -0.745
XM1 H21A H H 0.000 -2.100 -3.075 -0.500
XM1 N5 N NH2 0.000 -1.138 -2.438 1.258
XM1 HN5A H H 0.000 -0.182 -2.577 1.565
XM1 HN5 H H 0.000 -1.882 -2.417 1.946
XM1 C20 C CH2 0.000 -2.534 -0.787 -1.857
XM1 H20 H H 0.000 -1.653 -0.927 -2.486
XM1 H20A H H 0.000 -2.949 0.209 -2.031
XM1 C22 C CR6 0.000 -3.568 -1.829 -2.197
XM1 C27 C CR16 0.000 -3.172 -3.069 -2.665
XM1 H27 H H 0.000 -2.119 -3.289 -2.790
XM1 C26 C CR16 0.000 -4.120 -4.027 -2.972
XM1 H26 H H 0.000 -3.809 -5.000 -3.331
XM1 C25 C CR6 0.000 -5.465 -3.742 -2.822
XM1 C24 C CR16 0.000 -5.861 -2.499 -2.359
XM1 H24 H H 0.000 -6.914 -2.275 -2.242
XM1 C23 C CR16 0.000 -4.913 -1.543 -2.047
XM1 H23 H H 0.000 -5.223 -0.571 -1.685
XM1 CL1 CL CL 0.000 -6.656 -4.943 -3.213
XM1 N14 N N 0.000 -1.687 1.408 0.306
XM1 C13 C CH2 0.000 -0.786 2.541 0.563
XM1 H13 H H 0.000 -0.881 3.280 -0.236
XM1 H13A H H 0.000 0.248 2.191 0.611
XM1 C12 C CH2 0.000 -1.174 3.179 1.900
XM1 H12A H H 0.000 -0.588 4.087 2.055
XM1 H12 H H 0.000 -0.974 2.476 2.711
XM1 C15 C CH2 0.000 -3.136 1.636 0.406
XM1 H15 H H 0.000 -3.667 0.683 0.349
XM1 H15A H H 0.000 -3.467 2.285 -0.408
XM1 C16 C CH2 0.000 -3.432 2.308 1.750
XM1 H16 H H 0.000 -3.202 1.616 2.562
XM1 H16A H H 0.000 -4.488 2.583 1.796
XM1 N11 N NT 0.000 -2.604 3.515 1.883
XM1 C1 C CR6 0.000 -2.958 4.237 3.009
XM1 N8 N NRD6 0.000 -2.055 4.539 3.936
XM1 C9 C CR16 0.000 -2.388 5.228 5.013
XM1 H9 H H 0.000 -1.621 5.452 5.744
XM1 N10 N NRD6 0.000 -3.613 5.654 5.233
XM1 C7 C CR56 0.000 -4.589 5.397 4.364
XM1 C2 C CR56 0.000 -4.280 4.665 3.201
XM1 N6 N NR15 0.000 -5.923 5.691 4.312
XM1 HN6 H H 0.000 -6.445 6.227 5.035
XM1 C4 C CR15 0.000 -6.473 5.175 3.166
XM1 H4 H H 0.000 -7.514 5.265 2.881
XM1 C3 C CR15 0.000 -5.529 4.543 2.452
XM1 H3 H H 0.000 -5.666 4.039 1.503
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
XM1 O18 n/a C17 START
XM1 C17 O18 N14 .
XM1 C19 C17 C20 .
XM1 H19 C19 . .
XM1 C21 C19 N5 .
XM1 H21 C21 . .
XM1 H21A C21 . .
XM1 N5 C21 HN5 .
XM1 HN5A N5 . .
XM1 HN5 N5 . .
XM1 C20 C19 C22 .
XM1 H20 C20 . .
XM1 H20A C20 . .
XM1 C22 C20 C27 .
XM1 C27 C22 C26 .
XM1 H27 C27 . .
XM1 C26 C27 C25 .
XM1 H26 C26 . .
XM1 C25 C26 CL1 .
XM1 C24 C25 C23 .
XM1 H24 C24 . .
XM1 C23 C24 H23 .
XM1 H23 C23 . .
XM1 CL1 C25 . .
XM1 N14 C17 C15 .
XM1 C13 N14 C12 .
XM1 H13 C13 . .
XM1 H13A C13 . .
XM1 C12 C13 H12 .
XM1 H12A C12 . .
XM1 H12 C12 . .
XM1 C15 N14 C16 .
XM1 H15 C15 . .
XM1 H15A C15 . .
XM1 C16 C15 N11 .
XM1 H16 C16 . .
XM1 H16A C16 . .
XM1 N11 C16 C1 .
XM1 C1 N11 N8 .
XM1 N8 C1 C9 .
XM1 C9 N8 N10 .
XM1 H9 C9 . .
XM1 N10 C9 C7 .
XM1 C7 N10 N6 .
XM1 C2 C7 . .
XM1 N6 C7 C4 .
XM1 HN6 N6 . .
XM1 C4 N6 C3 .
XM1 H4 C4 . .
XM1 C3 C4 H3 .
XM1 H3 C3 . END
XM1 C1 C2 . ADD
XM1 C2 C3 . ADD
XM1 N11 C12 . ADD
XM1 C22 C23 . 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
XM1 C1 C2 double 1.490 0.020
XM1 N8 C1 single 1.350 0.020
XM1 C1 N11 single 1.405 0.020
XM1 CL1 C25 single 1.795 0.020
XM1 C2 C7 single 1.490 0.020
XM1 C2 C3 single 1.440 0.020
XM1 C3 C4 double 1.380 0.020
XM1 H3 C3 single 1.083 0.020
XM1 C4 N6 single 1.350 0.020
XM1 H4 C4 single 1.083 0.020
XM1 N5 C21 single 1.450 0.020
XM1 HN5 N5 single 1.010 0.020
XM1 HN5A N5 single 1.010 0.020
XM1 N6 C7 single 1.340 0.020
XM1 C7 N10 double 1.355 0.020
XM1 C9 N8 double 1.337 0.020
XM1 N10 C9 single 1.337 0.020
XM1 H9 C9 single 1.083 0.020
XM1 N11 C12 single 1.469 0.020
XM1 N11 C16 single 1.469 0.020
XM1 C12 C13 single 1.524 0.020
XM1 H12 C12 single 1.092 0.020
XM1 H12A C12 single 1.092 0.020
XM1 C13 N14 single 1.455 0.020
XM1 H13 C13 single 1.092 0.020
XM1 H13A C13 single 1.092 0.020
XM1 C15 N14 single 1.455 0.020
XM1 N14 C17 single 1.330 0.020
XM1 C16 C15 single 1.524 0.020
XM1 H15 C15 single 1.092 0.020
XM1 H15A C15 single 1.092 0.020
XM1 H16 C16 single 1.092 0.020
XM1 H16A C16 single 1.092 0.020
XM1 C17 O18 double 1.220 0.020
XM1 C19 C17 single 1.500 0.020
XM1 C20 C19 single 1.524 0.020
XM1 C21 C19 single 1.524 0.020
XM1 H19 C19 single 1.099 0.020
XM1 C22 C20 single 1.511 0.020
XM1 H20 C20 single 1.092 0.020
XM1 H20A C20 single 1.092 0.020
XM1 H21 C21 single 1.092 0.020
XM1 H21A C21 single 1.092 0.020
XM1 C22 C23 double 1.390 0.020
XM1 C27 C22 single 1.390 0.020
XM1 C23 C24 single 1.390 0.020
XM1 H23 C23 single 1.083 0.020
XM1 C24 C25 double 1.390 0.020
XM1 H24 C24 single 1.083 0.020
XM1 C25 C26 single 1.390 0.020
XM1 C26 C27 double 1.390 0.020
XM1 H26 C26 single 1.083 0.020
XM1 H27 C27 single 1.083 0.020
XM1 HN6 N6 single 1.040 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
XM1 O18 C17 C19 120.500 3.000
XM1 O18 C17 N14 123.000 3.000
XM1 C19 C17 N14 116.500 3.000
XM1 C17 C19 H19 108.810 3.000
XM1 C17 C19 C21 109.470 3.000
XM1 C17 C19 C20 109.470 3.000
XM1 H19 C19 C21 108.340 3.000
XM1 H19 C19 C20 108.340 3.000
XM1 C21 C19 C20 109.470 3.000
XM1 C19 C21 H21 109.470 3.000
XM1 C19 C21 H21A 109.470 3.000
XM1 C19 C21 N5 109.470 3.000
XM1 H21 C21 H21A 107.900 3.000
XM1 H21 C21 N5 109.470 3.000
XM1 H21A C21 N5 109.470 3.000
XM1 C21 N5 HN5A 120.000 3.000
XM1 C21 N5 HN5 120.000 3.000
XM1 HN5A N5 HN5 120.000 3.000
XM1 C19 C20 H20 109.470 3.000
XM1 C19 C20 H20A 109.470 3.000
XM1 C19 C20 C22 109.470 3.000
XM1 H20 C20 H20A 107.900 3.000
XM1 H20 C20 C22 109.470 3.000
XM1 H20A C20 C22 109.470 3.000
XM1 C20 C22 C27 120.000 3.000
XM1 C20 C22 C23 120.000 3.000
XM1 C27 C22 C23 120.000 3.000
XM1 C22 C27 H27 120.000 3.000
XM1 C22 C27 C26 120.000 3.000
XM1 H27 C27 C26 120.000 3.000
XM1 C27 C26 H26 120.000 3.000
XM1 C27 C26 C25 120.000 3.000
XM1 H26 C26 C25 120.000 3.000
XM1 C26 C25 C24 120.000 3.000
XM1 C26 C25 CL1 120.000 3.000
XM1 C24 C25 CL1 120.000 3.000
XM1 C25 C24 H24 120.000 3.000
XM1 C25 C24 C23 120.000 3.000
XM1 H24 C24 C23 120.000 3.000
XM1 C24 C23 H23 120.000 3.000
XM1 C24 C23 C22 120.000 3.000
XM1 H23 C23 C22 120.000 3.000
XM1 C17 N14 C13 127.000 3.000
XM1 C17 N14 C15 127.000 3.000
XM1 C13 N14 C15 120.000 3.000
XM1 N14 C13 H13 109.470 3.000
XM1 N14 C13 H13A 109.470 3.000
XM1 N14 C13 C12 105.000 3.000
XM1 H13 C13 H13A 107.900 3.000
XM1 H13 C13 C12 109.470 3.000
XM1 H13A C13 C12 109.470 3.000
XM1 C13 C12 H12A 109.470 3.000
XM1 C13 C12 H12 109.470 3.000
XM1 C13 C12 N11 109.470 3.000
XM1 H12A C12 H12 107.900 3.000
XM1 H12A C12 N11 109.470 3.000
XM1 H12 C12 N11 109.470 3.000
XM1 N14 C15 H15 109.470 3.000
XM1 N14 C15 H15A 109.470 3.000
XM1 N14 C15 C16 105.000 3.000
XM1 H15 C15 H15A 107.900 3.000
XM1 H15 C15 C16 109.470 3.000
XM1 H15A C15 C16 109.470 3.000
XM1 C15 C16 H16 109.470 3.000
XM1 C15 C16 H16A 109.470 3.000
XM1 C15 C16 N11 109.470 3.000
XM1 H16 C16 H16A 107.900 3.000
XM1 H16 C16 N11 109.470 3.000
XM1 H16A C16 N11 109.470 3.000
XM1 C16 N11 C1 109.500 3.000
XM1 C16 N11 C12 109.470 3.000
XM1 C1 N11 C12 109.500 3.000
XM1 N11 C1 N8 120.000 3.000
XM1 N11 C1 C2 120.000 3.000
XM1 N8 C1 C2 120.000 3.000
XM1 C1 N8 C9 120.000 3.000
XM1 N8 C9 H9 120.000 3.000
XM1 N8 C9 N10 120.000 3.000
XM1 H9 C9 N10 120.000 3.000
XM1 C9 N10 C7 120.000 3.000
XM1 N10 C7 C2 120.000 3.000
XM1 N10 C7 N6 132.000 3.000
XM1 C2 C7 N6 108.000 3.000
XM1 C7 C2 C1 120.000 3.000
XM1 C7 C2 C3 120.000 3.000
XM1 C1 C2 C3 132.000 3.000
XM1 C7 N6 HN6 126.000 3.000
XM1 C7 N6 C4 108.000 3.000
XM1 HN6 N6 C4 126.000 3.000
XM1 N6 C4 H4 126.000 3.000
XM1 N6 C4 C3 108.000 3.000
XM1 H4 C4 C3 126.000 3.000
XM1 C4 C3 H3 126.000 3.000
XM1 C4 C3 C2 108.000 3.000
XM1 H3 C3 C2 108.000 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
XM1 var_1 O18 C17 C19 C20 -97.991 20.000 3
XM1 var_2 C17 C19 C21 N5 63.595 20.000 3
XM1 var_3 C19 C21 N5 HN5 58.599 20.000 1
XM1 var_4 C17 C19 C20 C22 -175.022 20.000 3
XM1 var_5 C19 C20 C22 C27 -90.269 20.000 2
XM1 CONST_1 C20 C22 C23 C24 180.000 0.000 0
XM1 CONST_2 C20 C22 C27 C26 180.000 0.000 0
XM1 CONST_3 C22 C27 C26 C25 0.000 0.000 0
XM1 CONST_4 C27 C26 C25 CL1 180.000 0.000 0
XM1 CONST_5 C26 C25 C24 C23 0.000 0.000 0
XM1 CONST_6 C25 C24 C23 C22 0.000 0.000 0
XM1 CONST_7 O18 C17 N14 C15 180.000 0.000 0
XM1 var_6 C17 N14 C13 C12 -120.000 20.000 1
XM1 var_7 N14 C13 C12 N11 -60.000 20.000 3
XM1 var_8 C17 N14 C15 C16 120.000 20.000 1
XM1 var_9 N14 C15 C16 N11 60.000 20.000 3
XM1 var_10 C15 C16 N11 C1 180.000 20.000 1
XM1 var_11 C16 N11 C12 C13 60.000 20.000 1
XM1 var_12 C16 N11 C1 N8 123.994 20.000 1
XM1 CONST_8 N11 C1 C2 C7 180.000 0.000 0
XM1 CONST_9 N11 C1 N8 C9 180.000 0.000 0
XM1 CONST_10 C1 N8 C9 N10 0.000 0.000 0
XM1 CONST_11 N8 C9 N10 C7 0.000 0.000 0
XM1 CONST_12 C9 N10 C7 N6 180.000 0.000 0
XM1 CONST_13 N10 C7 C2 C1 0.000 0.000 0
XM1 CONST_14 C7 C2 C3 C4 0.000 0.000 0
XM1 CONST_15 N10 C7 N6 C4 180.000 0.000 0
XM1 CONST_16 C7 N6 C4 C3 0.000 0.000 0
XM1 CONST_17 N6 C4 C3 C2 0.000 0.000 0
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
XM1 chir_01 N11 C1 C12 C16 negativ
XM1 chir_02 C19 C17 C20 C21 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
XM1 plan-1 C1 0.020
XM1 plan-1 C2 0.020
XM1 plan-1 N8 0.020
XM1 plan-1 N11 0.020
XM1 plan-1 C9 0.020
XM1 plan-1 N10 0.020
XM1 plan-1 C3 0.020
XM1 plan-1 C7 0.020
XM1 plan-1 C4 0.020
XM1 plan-1 N6 0.020
XM1 plan-1 H3 0.020
XM1 plan-1 H4 0.020
XM1 plan-1 HN6 0.020
XM1 plan-1 H9 0.020
XM1 plan-2 N5 0.020
XM1 plan-2 C21 0.020
XM1 plan-2 HN5 0.020
XM1 plan-2 HN5A 0.020
XM1 plan-3 N14 0.020
XM1 plan-3 C13 0.020
XM1 plan-3 C15 0.020
XM1 plan-3 C17 0.020
XM1 plan-4 C17 0.020
XM1 plan-4 N14 0.020
XM1 plan-4 O18 0.020
XM1 plan-4 C19 0.020
XM1 plan-5 C22 0.020
XM1 plan-5 C20 0.020
XM1 plan-5 C23 0.020
XM1 plan-5 C27 0.020
XM1 plan-5 C24 0.020
XM1 plan-5 C25 0.020
XM1 plan-5 C26 0.020
XM1 plan-5 H23 0.020
XM1 plan-5 H24 0.020
XM1 plan-5 CL1 0.020
XM1 plan-5 H26 0.020
XM1 plan-5 H27 0.020
# ------------------------------------------------------
|
