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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
047 047 '1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-' non-polymer 53 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_047
#
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
047 C50 C CH3 0.000 0.000 0.000 0.000
047 H501 H H 0.000 0.804 0.680 -0.098
047 H502 H H 0.000 -0.275 -0.082 1.018
047 H503 H H 0.000 0.290 -0.949 -0.367
047 C45 C CR6 0.000 -1.165 0.498 -0.787
047 C43 C CR16 0.000 -2.463 0.213 -0.366
047 H43 H H 0.000 -2.626 -0.368 0.533
047 C41 C CR16 0.000 -3.553 0.677 -1.103
047 H41 H H 0.000 -4.563 0.457 -0.780
047 C46 C CR16 0.000 -0.955 1.247 -1.945
047 H46 H H 0.000 0.054 1.469 -2.271
047 C48 C CR16 0.000 -2.045 1.712 -2.682
047 H48 H H 0.000 -1.887 2.294 -3.581
047 C40 C CR6 0.000 -3.332 1.421 -2.254
047 N1 N NR5 0.000 -4.424 1.886 -2.991
047 C2 C CR56 0.000 -4.453 3.037 -3.746
047 C38 C CR16 0.000 -3.460 3.998 -3.968
047 H38 H H 0.000 -2.480 3.908 -3.516
047 C36 C CR16 0.000 -3.780 5.079 -4.794
047 H36 H H 0.000 -3.035 5.841 -4.987
047 C34 C CR16 0.000 -5.042 5.192 -5.374
047 H34 H H 0.000 -5.264 6.039 -6.011
047 C32 C CR16 0.000 -6.025 4.223 -5.143
047 H32 H H 0.000 -7.004 4.317 -5.597
047 C3 C CR56 0.000 -5.726 3.124 -4.314
047 C4 C CR5 0.000 -6.435 1.992 -3.868
047 C5 C CR15 0.000 -5.631 1.244 -3.062
047 H5 H H 0.000 -5.896 0.317 -2.570
047 C7 C CH2 0.000 -7.855 1.652 -4.219
047 H71 H H 0.000 -8.400 2.586 -4.373
047 H72 H H 0.000 -8.293 1.110 -3.378
047 N10 N NH1 0.000 -7.939 0.828 -5.433
047 HN10 H H 0.000 -7.134 0.499 -5.947
047 C12 C CH2 0.000 -9.286 0.548 -5.798
047 H121 H H 0.000 -9.814 1.487 -5.975
047 H122 H H 0.000 -9.774 0.004 -4.987
047 C15 C CH1 0.000 -9.310 -0.300 -7.069
047 H15 H H 0.000 -8.742 -1.221 -6.878
047 C29 C CH2 0.000 -10.749 -0.692 -7.432
047 H291 H H 0.000 -11.337 0.221 -7.543
047 H292 H H 0.000 -11.159 -1.289 -6.614
047 C26 C CH2 0.000 -10.804 -1.496 -8.729
047 H261 H H 0.000 -11.852 -1.677 -8.977
047 H262 H H 0.000 -10.301 -2.451 -8.562
047 C23 C CH2 0.000 -10.127 -0.757 -9.878
047 H231 H H 0.000 -10.710 0.140 -10.100
047 H232 H H 0.000 -10.121 -1.411 -10.752
047 C20 C CH2 0.000 -8.697 -0.361 -9.526
047 H201 H H 0.000 -8.294 0.236 -10.346
047 H202 H H 0.000 -8.105 -1.273 -9.417
047 C17 C CH2 0.000 -8.637 0.444 -8.230
047 H172 H H 0.000 -9.143 1.398 -8.395
047 H171 H H 0.000 -7.588 0.628 -7.987
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
047 C50 n/a C45 START
047 H501 C50 . .
047 H502 C50 . .
047 H503 C50 . .
047 C45 C50 C46 .
047 C43 C45 C41 .
047 H43 C43 . .
047 C41 C43 H41 .
047 H41 C41 . .
047 C46 C45 C48 .
047 H46 C46 . .
047 C48 C46 C40 .
047 H48 C48 . .
047 C40 C48 N1 .
047 N1 C40 C2 .
047 C2 N1 C38 .
047 C38 C2 C36 .
047 H38 C38 . .
047 C36 C38 C34 .
047 H36 C36 . .
047 C34 C36 C32 .
047 H34 C34 . .
047 C32 C34 C3 .
047 H32 C32 . .
047 C3 C32 C4 .
047 C4 C3 C7 .
047 C5 C4 H5 .
047 H5 C5 . .
047 C7 C4 N10 .
047 H71 C7 . .
047 H72 C7 . .
047 N10 C7 C12 .
047 HN10 N10 . .
047 C12 N10 C15 .
047 H121 C12 . .
047 H122 C12 . .
047 C15 C12 C29 .
047 H15 C15 . .
047 C29 C15 C26 .
047 H291 C29 . .
047 H292 C29 . .
047 C26 C29 C23 .
047 H261 C26 . .
047 H262 C26 . .
047 C23 C26 C20 .
047 H231 C23 . .
047 H232 C23 . .
047 C20 C23 C17 .
047 H201 C20 . .
047 H202 C20 . .
047 C17 C20 H171 .
047 H172 C17 . .
047 H171 C17 . END
047 N1 C5 . ADD
047 C2 C3 . ADD
047 C15 C17 . ADD
047 C40 C41 . 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
047 C2 N1 single 1.337 0.020
047 N1 C40 single 1.337 0.020
047 N1 C5 single 1.337 0.020
047 C38 C2 double 1.390 0.020
047 C2 C3 single 1.490 0.020
047 C3 C32 double 1.390 0.020
047 C4 C3 single 1.490 0.020
047 C7 C4 single 1.510 0.020
047 C5 C4 double 1.387 0.020
047 H5 C5 single 1.083 0.020
047 N10 C7 single 1.450 0.020
047 H71 C7 single 1.092 0.020
047 H72 C7 single 1.092 0.020
047 C12 N10 single 1.450 0.020
047 HN10 N10 single 1.010 0.020
047 C15 C12 single 1.524 0.020
047 H121 C12 single 1.092 0.020
047 H122 C12 single 1.092 0.020
047 C29 C15 single 1.524 0.020
047 C15 C17 single 1.524 0.020
047 H15 C15 single 1.099 0.020
047 C17 C20 single 1.524 0.020
047 H171 C17 single 1.092 0.020
047 H172 C17 single 1.092 0.020
047 C20 C23 single 1.524 0.020
047 H201 C20 single 1.092 0.020
047 H202 C20 single 1.092 0.020
047 C23 C26 single 1.524 0.020
047 H231 C23 single 1.092 0.020
047 H232 C23 single 1.092 0.020
047 C26 C29 single 1.524 0.020
047 H261 C26 single 1.092 0.020
047 H262 C26 single 1.092 0.020
047 H291 C29 single 1.092 0.020
047 H292 C29 single 1.092 0.020
047 C32 C34 single 1.390 0.020
047 H32 C32 single 1.083 0.020
047 C34 C36 double 1.390 0.020
047 H34 C34 single 1.083 0.020
047 C36 C38 single 1.390 0.020
047 H36 C36 single 1.083 0.020
047 H38 C38 single 1.083 0.020
047 C40 C41 double 1.390 0.020
047 C40 C48 single 1.390 0.020
047 C41 C43 single 1.390 0.020
047 H41 C41 single 1.083 0.020
047 C43 C45 double 1.390 0.020
047 H43 C43 single 1.083 0.020
047 C46 C45 single 1.390 0.020
047 C45 C50 single 1.506 0.020
047 C48 C46 double 1.390 0.020
047 H46 C46 single 1.083 0.020
047 H48 C48 single 1.083 0.020
047 H501 C50 single 1.059 0.020
047 H502 C50 single 1.059 0.020
047 H503 C50 single 1.059 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
047 H501 C50 H502 109.470 3.000
047 H501 C50 H503 109.470 3.000
047 H502 C50 H503 109.470 3.000
047 H501 C50 C45 109.470 3.000
047 H502 C50 C45 109.470 3.000
047 H503 C50 C45 109.470 3.000
047 C50 C45 C43 120.000 3.000
047 C50 C45 C46 120.000 3.000
047 C43 C45 C46 120.000 3.000
047 C45 C43 H43 120.000 3.000
047 C45 C43 C41 120.000 3.000
047 H43 C43 C41 120.000 3.000
047 C43 C41 H41 120.000 3.000
047 C43 C41 C40 120.000 3.000
047 H41 C41 C40 120.000 3.000
047 C45 C46 H46 120.000 3.000
047 C45 C46 C48 120.000 3.000
047 H46 C46 C48 120.000 3.000
047 C46 C48 H48 120.000 3.000
047 C46 C48 C40 120.000 3.000
047 H48 C48 C40 120.000 3.000
047 C48 C40 N1 132.000 3.000
047 C48 C40 C41 120.000 3.000
047 N1 C40 C41 132.000 3.000
047 C40 N1 C2 108.000 3.000
047 C40 N1 C5 108.000 3.000
047 C2 N1 C5 108.000 3.000
047 N1 C2 C38 132.000 3.000
047 N1 C2 C3 108.000 3.000
047 C38 C2 C3 120.000 3.000
047 C2 C38 H38 120.000 3.000
047 C2 C38 C36 120.000 3.000
047 H38 C38 C36 120.000 3.000
047 C38 C36 H36 120.000 3.000
047 C38 C36 C34 120.000 3.000
047 H36 C36 C34 120.000 3.000
047 C36 C34 H34 120.000 3.000
047 C36 C34 C32 120.000 3.000
047 H34 C34 C32 120.000 3.000
047 C34 C32 H32 120.000 3.000
047 C34 C32 C3 120.000 3.000
047 H32 C32 C3 120.000 3.000
047 C32 C3 C4 126.000 3.000
047 C32 C3 C2 120.000 3.000
047 C4 C3 C2 108.000 3.000
047 C3 C4 C5 108.000 3.000
047 C3 C4 C7 126.000 3.000
047 C5 C4 C7 126.000 3.000
047 C4 C5 H5 126.000 3.000
047 C4 C5 N1 108.000 3.000
047 H5 C5 N1 126.000 3.000
047 C4 C7 H71 109.470 3.000
047 C4 C7 H72 109.470 3.000
047 C4 C7 N10 109.500 3.000
047 H71 C7 H72 107.900 3.000
047 H71 C7 N10 109.470 3.000
047 H72 C7 N10 109.470 3.000
047 C7 N10 HN10 118.500 3.000
047 C7 N10 C12 120.000 3.000
047 HN10 N10 C12 118.500 3.000
047 N10 C12 H121 109.470 3.000
047 N10 C12 H122 109.470 3.000
047 N10 C12 C15 110.000 3.000
047 H121 C12 H122 107.900 3.000
047 H121 C12 C15 109.470 3.000
047 H122 C12 C15 109.470 3.000
047 C12 C15 H15 108.340 3.000
047 C12 C15 C29 109.470 3.000
047 C12 C15 C17 109.470 3.000
047 H15 C15 C29 108.340 3.000
047 H15 C15 C17 108.340 3.000
047 C29 C15 C17 109.470 3.000
047 C15 C29 H291 109.470 3.000
047 C15 C29 H292 109.470 3.000
047 C15 C29 C26 111.000 3.000
047 H291 C29 H292 107.900 3.000
047 H291 C29 C26 109.470 3.000
047 H292 C29 C26 109.470 3.000
047 C29 C26 H261 109.470 3.000
047 C29 C26 H262 109.470 3.000
047 C29 C26 C23 111.000 3.000
047 H261 C26 H262 107.900 3.000
047 H261 C26 C23 109.470 3.000
047 H262 C26 C23 109.470 3.000
047 C26 C23 H231 109.470 3.000
047 C26 C23 H232 109.470 3.000
047 C26 C23 C20 111.000 3.000
047 H231 C23 H232 107.900 3.000
047 H231 C23 C20 109.470 3.000
047 H232 C23 C20 109.470 3.000
047 C23 C20 H201 109.470 3.000
047 C23 C20 H202 109.470 3.000
047 C23 C20 C17 111.000 3.000
047 H201 C20 H202 107.900 3.000
047 H201 C20 C17 109.470 3.000
047 H202 C20 C17 109.470 3.000
047 C20 C17 H172 109.470 3.000
047 C20 C17 H171 109.470 3.000
047 C20 C17 C15 111.000 3.000
047 H172 C17 H171 107.900 3.000
047 H172 C17 C15 109.470 3.000
047 H171 C17 C15 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
047 var_1 H503 C50 C45 C46 -89.121 20.000 1
047 CONST_1 C50 C45 C43 C41 180.000 0.000 0
047 CONST_2 C45 C43 C41 C40 0.000 0.000 0
047 CONST_3 C50 C45 C46 C48 180.000 0.000 0
047 CONST_4 C45 C46 C48 C40 0.000 0.000 0
047 CONST_5 C46 C48 C40 N1 180.000 0.000 0
047 CONST_6 C48 C40 C41 C43 0.000 0.000 0
047 var_2 C48 C40 N1 C2 -29.910 20.000 1
047 CONST_7 C40 N1 C5 C4 180.000 0.000 0
047 CONST_8 C40 N1 C2 C38 0.000 0.000 0
047 CONST_9 N1 C2 C3 C32 180.000 0.000 0
047 CONST_10 N1 C2 C38 C36 180.000 0.000 0
047 CONST_11 C2 C38 C36 C34 0.000 0.000 0
047 CONST_12 C38 C36 C34 C32 0.000 0.000 0
047 CONST_13 C36 C34 C32 C3 0.000 0.000 0
047 CONST_14 C34 C32 C3 C4 180.000 0.000 0
047 CONST_15 C32 C3 C4 C7 0.000 0.000 0
047 CONST_16 C3 C4 C5 N1 0.000 0.000 0
047 var_3 C3 C4 C7 N10 89.955 20.000 2
047 var_4 C4 C7 N10 C12 -177.709 20.000 3
047 var_5 C7 N10 C12 C15 179.565 20.000 3
047 var_6 N10 C12 C15 C29 176.292 20.000 3
047 var_7 C12 C15 C17 C20 180.000 20.000 3
047 var_8 C12 C15 C29 C26 180.000 20.000 3
047 var_9 C15 C29 C26 C23 -60.000 20.000 3
047 var_10 C29 C26 C23 C20 60.000 20.000 3
047 var_11 C26 C23 C20 C17 -60.000 20.000 3
047 var_12 C23 C20 C17 C15 60.000 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
047 chir_01 C15 C12 C17 C29 positiv
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
047 plan-1 N1 0.020
047 plan-1 C2 0.020
047 plan-1 C5 0.020
047 plan-1 C40 0.020
047 plan-1 C4 0.020
047 plan-1 C3 0.020
047 plan-1 C38 0.020
047 plan-1 C32 0.020
047 plan-1 C34 0.020
047 plan-1 C36 0.020
047 plan-1 C7 0.020
047 plan-1 H5 0.020
047 plan-1 H32 0.020
047 plan-1 H34 0.020
047 plan-1 H36 0.020
047 plan-1 H38 0.020
047 plan-2 N10 0.020
047 plan-2 C7 0.020
047 plan-2 C12 0.020
047 plan-2 HN10 0.020
047 plan-3 C40 0.020
047 plan-3 N1 0.020
047 plan-3 C41 0.020
047 plan-3 C48 0.020
047 plan-3 C43 0.020
047 plan-3 C45 0.020
047 plan-3 C46 0.020
047 plan-3 H41 0.020
047 plan-3 H43 0.020
047 plan-3 C50 0.020
047 plan-3 H46 0.020
047 plan-3 H48 0.020
# ------------------------------------------------------
|
