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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
032 032 'N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo' non-polymer 51 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_032
#
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
032 O19 O O 0.000 0.000 0.000 0.000
032 C17 C C 0.000 -0.672 -0.951 -0.357
032 C16 C CR5 0.000 -2.118 -0.964 -0.104
032 C15 C CR15 0.000 -3.014 -1.904 -0.523
032 H15 H H 0.000 -2.768 -2.781 -1.110
032 C05 C CR56 0.000 -2.892 0.036 0.655
032 C06 C CR56 0.000 -4.228 -0.401 0.624
032 N14 N NR15 0.000 -4.257 -1.575 -0.096
032 H18 H H 0.000 -5.114 -2.133 -0.286
032 N03 N NRD6 0.000 -5.172 0.306 1.231
032 C02 C CR16 0.000 -4.899 1.421 1.872
032 H02 H H 0.000 -5.702 1.966 2.353
032 C04 C CR16 0.000 -2.567 1.212 1.323
032 H04 H H 0.000 -1.545 1.568 1.359
032 C01 C CR6 0.000 -3.596 1.917 1.944
032 C07 C CR6 0.000 -3.311 3.179 2.673
032 C08 C CR16 0.000 -4.346 3.878 3.291
032 H08 H H 0.000 -5.360 3.503 3.241
032 C09 C CR16 0.000 -4.075 5.051 3.967
032 H09 H H 0.000 -4.879 5.595 4.447
032 C12 C CR16 0.000 -2.008 3.667 2.742
032 H12 H H 0.000 -1.201 3.126 2.264
032 C11 C CR16 0.000 -1.748 4.840 3.420
032 H11 H H 0.000 -0.735 5.220 3.473
032 C10 C CR6 0.000 -2.779 5.532 4.032
032 CL13 CL CL 0.000 -2.446 7.011 4.878
032 C18 C CR6 0.000 -0.032 -2.090 -1.043
032 C20 C CR6 0.000 0.174 -2.051 -2.426
032 F26 F F 0.000 -0.208 -0.968 -3.139
032 C24 C CR6 0.000 0.371 -3.214 -0.314
032 F25 F F 0.000 0.176 -3.259 1.022
032 C23 C CR16 0.000 0.971 -4.277 -0.961
032 H23 H H 0.000 1.283 -5.146 -0.395
032 C22 C CR16 0.000 1.173 -4.237 -2.328
032 H22 H H 0.000 1.642 -5.074 -2.829
032 C21 C CR6 0.000 0.777 -3.126 -3.063
032 N27 N NH1 0.000 0.985 -3.093 -4.447
032 HN27 H H 0.000 1.220 -2.222 -4.902
032 S28 S ST 0.000 0.846 -4.481 -5.339
032 O29 O OS 0.000 1.026 -4.054 -6.682
032 O30 O OS 0.000 1.758 -5.383 -4.729
032 C31 C CH2 0.000 -0.864 -5.024 -5.069
032 H31 H H 0.000 -1.550 -4.247 -5.412
032 H31A H H 0.000 -1.023 -5.205 -4.004
032 C32 C CH2 0.000 -1.120 -6.314 -5.851
032 H32 H H 0.000 -0.432 -7.089 -5.508
032 H32A H H 0.000 -0.959 -6.131 -6.915
032 C33 C CH3 0.000 -2.562 -6.771 -5.622
032 H33B H H 0.000 -3.232 -6.019 -5.954
032 H33A H H 0.000 -2.743 -7.665 -6.163
032 H33 H H 0.000 -2.720 -6.950 -4.589
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
032 O19 n/a C17 START
032 C17 O19 C18 .
032 C16 C17 C05 .
032 C15 C16 H15 .
032 H15 C15 . .
032 C05 C16 C04 .
032 C06 C05 N03 .
032 N14 C06 H18 .
032 H18 N14 . .
032 N03 C06 C02 .
032 C02 N03 H02 .
032 H02 C02 . .
032 C04 C05 C01 .
032 H04 C04 . .
032 C01 C04 C07 .
032 C07 C01 C12 .
032 C08 C07 C09 .
032 H08 C08 . .
032 C09 C08 H09 .
032 H09 C09 . .
032 C12 C07 C11 .
032 H12 C12 . .
032 C11 C12 C10 .
032 H11 C11 . .
032 C10 C11 CL13 .
032 CL13 C10 . .
032 C18 C17 C24 .
032 C20 C18 F26 .
032 F26 C20 . .
032 C24 C18 C23 .
032 F25 C24 . .
032 C23 C24 C22 .
032 H23 C23 . .
032 C22 C23 C21 .
032 H22 C22 . .
032 C21 C22 N27 .
032 N27 C21 S28 .
032 HN27 N27 . .
032 S28 N27 C31 .
032 O29 S28 . .
032 O30 S28 . .
032 C31 S28 C32 .
032 H31 C31 . .
032 H31A C31 . .
032 C32 C31 C33 .
032 H32 C32 . .
032 H32A C32 . .
032 C33 C32 H33 .
032 H33B C33 . .
032 H33A C33 . .
032 H33 C33 . END
032 C10 C09 . ADD
032 C15 N14 . ADD
032 C20 C21 . ADD
032 C01 C02 . 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
032 C10 C09 double 1.390 0.020
032 C10 C11 single 1.390 0.020
032 CL13 C10 single 1.795 0.020
032 C15 N14 single 1.350 0.020
032 C15 C16 double 1.387 0.020
032 H15 C15 single 1.083 0.020
032 C16 C17 single 1.490 0.020
032 C18 C17 single 1.500 0.020
032 C17 O19 double 1.220 0.020
032 C20 C21 double 1.487 0.020
032 C20 C18 single 1.487 0.020
032 F26 C20 single 1.345 0.020
032 C21 C22 single 1.390 0.020
032 N27 C21 single 1.350 0.020
032 C22 C23 double 1.390 0.020
032 H22 C22 single 1.083 0.020
032 C24 C18 double 1.487 0.020
032 C23 C24 single 1.390 0.020
032 F25 C24 single 1.345 0.020
032 C01 C02 double 1.390 0.020
032 C01 C04 single 1.390 0.020
032 C07 C01 single 1.487 0.020
032 C02 N03 single 1.337 0.020
032 H02 C02 single 1.083 0.020
032 N03 C06 double 1.355 0.020
032 C04 C05 double 1.390 0.020
032 H04 C04 single 1.083 0.020
032 N14 C06 single 1.340 0.020
032 H18 N14 single 1.040 0.020
032 C05 C16 single 1.490 0.020
032 C06 C05 single 1.490 0.020
032 C08 C07 double 1.390 0.020
032 C12 C07 single 1.390 0.020
032 H23 C23 single 1.083 0.020
032 S28 N27 single 1.600 0.020
032 HN27 N27 single 1.010 0.020
032 O29 S28 double 1.436 0.020
032 O30 S28 double 1.436 0.020
032 C31 S28 single 1.662 0.020
032 C32 C31 single 1.524 0.020
032 H31 C31 single 1.092 0.020
032 H31A C31 single 1.092 0.020
032 C33 C32 single 1.513 0.020
032 H32 C32 single 1.092 0.020
032 H32A C32 single 1.092 0.020
032 H33 C33 single 1.059 0.020
032 H33A C33 single 1.059 0.020
032 H33B C33 single 1.059 0.020
032 C09 C08 single 1.390 0.020
032 H08 C08 single 1.083 0.020
032 H09 C09 single 1.083 0.020
032 C11 C12 double 1.390 0.020
032 H11 C11 single 1.083 0.020
032 H12 C12 single 1.083 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
032 O19 C17 C16 120.500 3.000
032 O19 C17 C18 120.500 3.000
032 C16 C17 C18 120.000 3.000
032 C17 C16 C15 126.000 3.000
032 C17 C16 C05 108.000 3.000
032 C15 C16 C05 108.000 3.000
032 C16 C15 H15 126.000 3.000
032 C16 C15 N14 108.000 3.000
032 H15 C15 N14 126.000 3.000
032 C16 C05 C06 108.000 3.000
032 C16 C05 C04 126.000 3.000
032 C06 C05 C04 120.000 3.000
032 C05 C06 N14 108.000 3.000
032 C05 C06 N03 120.000 3.000
032 N14 C06 N03 132.000 3.000
032 C06 N14 H18 126.000 3.000
032 C06 N14 C15 108.000 3.000
032 H18 N14 C15 126.000 3.000
032 C06 N03 C02 120.000 3.000
032 N03 C02 H02 120.000 3.000
032 N03 C02 C01 120.000 3.000
032 H02 C02 C01 120.000 3.000
032 C05 C04 H04 120.000 3.000
032 C05 C04 C01 120.000 3.000
032 H04 C04 C01 120.000 3.000
032 C04 C01 C07 120.000 3.000
032 C04 C01 C02 120.000 3.000
032 C07 C01 C02 120.000 3.000
032 C01 C07 C08 120.000 3.000
032 C01 C07 C12 120.000 3.000
032 C08 C07 C12 120.000 3.000
032 C07 C08 H08 120.000 3.000
032 C07 C08 C09 120.000 3.000
032 H08 C08 C09 120.000 3.000
032 C08 C09 H09 120.000 3.000
032 C08 C09 C10 120.000 3.000
032 H09 C09 C10 120.000 3.000
032 C07 C12 H12 120.000 3.000
032 C07 C12 C11 120.000 3.000
032 H12 C12 C11 120.000 3.000
032 C12 C11 H11 120.000 3.000
032 C12 C11 C10 120.000 3.000
032 H11 C11 C10 120.000 3.000
032 C11 C10 CL13 120.000 3.000
032 C11 C10 C09 120.000 3.000
032 CL13 C10 C09 120.000 3.000
032 C17 C18 C20 120.000 3.000
032 C17 C18 C24 120.000 3.000
032 C20 C18 C24 120.000 3.000
032 C18 C20 F26 120.000 3.000
032 C18 C20 C21 120.000 3.000
032 F26 C20 C21 120.000 3.000
032 C18 C24 F25 120.000 3.000
032 C18 C24 C23 120.000 3.000
032 F25 C24 C23 120.000 3.000
032 C24 C23 H23 120.000 3.000
032 C24 C23 C22 120.000 3.000
032 H23 C23 C22 120.000 3.000
032 C23 C22 H22 120.000 3.000
032 C23 C22 C21 120.000 3.000
032 H22 C22 C21 120.000 3.000
032 C22 C21 N27 120.000 3.000
032 C22 C21 C20 120.000 3.000
032 N27 C21 C20 120.000 3.000
032 C21 N27 HN27 120.000 3.000
032 C21 N27 S28 120.000 3.000
032 HN27 N27 S28 120.000 3.000
032 N27 S28 O29 109.500 3.000
032 N27 S28 O30 109.500 3.000
032 N27 S28 C31 109.500 3.000
032 O29 S28 O30 109.500 3.000
032 O29 S28 C31 109.500 3.000
032 O30 S28 C31 109.500 3.000
032 S28 C31 H31 109.500 3.000
032 S28 C31 H31A 109.500 3.000
032 S28 C31 C32 109.500 3.000
032 H31 C31 H31A 107.900 3.000
032 H31 C31 C32 109.470 3.000
032 H31A C31 C32 109.470 3.000
032 C31 C32 H32 109.470 3.000
032 C31 C32 H32A 109.470 3.000
032 C31 C32 C33 111.000 3.000
032 H32 C32 H32A 107.900 3.000
032 H32 C32 C33 109.470 3.000
032 H32A C32 C33 109.470 3.000
032 C32 C33 H33B 109.470 3.000
032 C32 C33 H33A 109.470 3.000
032 C32 C33 H33 109.470 3.000
032 H33B C33 H33A 109.470 3.000
032 H33B C33 H33 109.470 3.000
032 H33A C33 H33 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
032 var_1 O19 C17 C16 C05 -5.020 20.000 1
032 CONST_1 C17 C16 C15 N14 180.000 0.000 0
032 CONST_2 C16 C15 N14 C06 0.000 0.000 0
032 CONST_3 C17 C16 C05 C04 0.000 0.000 0
032 CONST_4 C16 C05 C06 N03 180.000 0.000 0
032 CONST_5 C05 C06 N14 C15 0.000 0.000 0
032 CONST_6 C05 C06 N03 C02 0.000 0.000 0
032 CONST_7 C06 N03 C02 C01 0.000 0.000 0
032 CONST_8 C16 C05 C04 C01 180.000 0.000 0
032 CONST_9 C05 C04 C01 C07 180.000 0.000 0
032 CONST_10 C04 C01 C02 N03 0.000 0.000 0
032 CONST_11 C04 C01 C07 C12 0.000 0.000 0
032 CONST_12 C01 C07 C08 C09 180.000 0.000 0
032 CONST_13 C07 C08 C09 C10 0.000 0.000 0
032 CONST_14 C01 C07 C12 C11 180.000 0.000 0
032 CONST_15 C07 C12 C11 C10 0.000 0.000 0
032 CONST_16 C12 C11 C10 CL13 180.000 0.000 0
032 CONST_17 C11 C10 C09 C08 0.000 0.000 0
032 var_2 O19 C17 C18 C24 94.938 20.000 1
032 CONST_18 C17 C18 C20 F26 0.000 0.000 0
032 CONST_19 C18 C20 C21 C22 0.000 0.000 0
032 CONST_20 C17 C18 C24 C23 180.000 0.000 0
032 CONST_21 C18 C24 C23 C22 0.000 0.000 0
032 CONST_22 C24 C23 C22 C21 0.000 0.000 0
032 CONST_23 C23 C22 C21 N27 180.000 0.000 0
032 var_3 C22 C21 N27 S28 35.470 20.000 1
032 var_4 C21 N27 S28 C31 59.959 20.000 1
032 var_5 N27 S28 C31 C32 -179.999 20.000 1
032 var_6 S28 C31 C32 C33 179.998 20.000 3
032 var_7 C31 C32 C33 H33 -60.044 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
032 chir_01 S28 N27 O29 O30 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
032 plan-1 C10 0.020
032 plan-1 C09 0.020
032 plan-1 C11 0.020
032 plan-1 CL13 0.020
032 plan-1 C07 0.020
032 plan-1 C08 0.020
032 plan-1 C12 0.020
032 plan-1 C01 0.020
032 plan-1 H08 0.020
032 plan-1 H09 0.020
032 plan-1 H11 0.020
032 plan-1 H12 0.020
032 plan-2 C15 0.020
032 plan-2 N14 0.020
032 plan-2 C16 0.020
032 plan-2 H15 0.020
032 plan-2 C06 0.020
032 plan-2 H18 0.020
032 plan-2 C17 0.020
032 plan-2 C05 0.020
032 plan-2 C04 0.020
032 plan-2 N03 0.020
032 plan-2 C01 0.020
032 plan-2 C02 0.020
032 plan-2 C07 0.020
032 plan-2 H02 0.020
032 plan-2 H04 0.020
032 plan-3 C17 0.020
032 plan-3 C16 0.020
032 plan-3 C18 0.020
032 plan-3 O19 0.020
032 plan-4 C20 0.020
032 plan-4 C21 0.020
032 plan-4 C18 0.020
032 plan-4 F26 0.020
032 plan-4 C22 0.020
032 plan-4 C24 0.020
032 plan-4 C23 0.020
032 plan-4 N27 0.020
032 plan-4 H22 0.020
032 plan-4 F25 0.020
032 plan-4 C17 0.020
032 plan-4 H23 0.020
032 plan-4 HN27 0.020
032 plan-5 N27 0.020
032 plan-5 C21 0.020
032 plan-5 S28 0.020
032 plan-5 HN27 0.020
# ------------------------------------------------------
|
