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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
CP6 CP6 '5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDI' non-polymer 30 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CP6
#
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
CP6 CL1 CL CL 0.000 0.000 0.000 0.000
CP6 C10 C CR6 0.000 -1.712 0.023 -0.284
CP6 C9 C CR16 0.000 -2.461 -1.121 -0.077
CP6 H9 H H 0.000 -1.978 -2.029 0.262
CP6 C8 C CR16 0.000 -3.823 -1.108 -0.302
CP6 H8 H H 0.000 -4.408 -2.005 -0.140
CP6 C11 C CR16 0.000 -2.323 1.187 -0.717
CP6 H11 H H 0.000 -1.733 2.081 -0.873
CP6 C12 C CR16 0.000 -3.683 1.210 -0.950
CP6 H12 H H 0.000 -4.159 2.119 -1.295
CP6 C7 C CR6 0.000 -4.444 0.060 -0.739
CP6 C4 C CR6 0.000 -5.905 0.080 -0.982
CP6 C3 C CR6 0.000 -6.817 -0.027 0.085
CP6 N13 N NH2 0.000 -6.364 -0.159 1.386
CP6 H132 H H 0.000 -5.369 -0.176 1.586
CP6 H131 H H 0.000 -7.022 -0.240 2.155
CP6 N1 N NRD6 0.000 -8.118 -0.005 -0.179
CP6 C5 C CR6 0.000 -6.412 0.215 -2.271
CP6 C15 C CH2 0.000 -5.481 0.339 -3.450
CP6 H151 H H 0.000 -4.535 0.775 -3.121
CP6 H152 H H 0.000 -5.935 0.984 -4.205
CP6 C16 C CH3 0.000 -5.227 -1.046 -4.046
CP6 H163 H H 0.000 -4.714 -1.649 -3.341
CP6 H162 H H 0.000 -6.151 -1.504 -4.291
CP6 H161 H H 0.000 -4.638 -0.954 -4.922
CP6 N6 N NRD6 0.000 -7.724 0.228 -2.449
CP6 C2 C CR6 0.000 -8.554 0.120 -1.424
CP6 N14 N NH2 0.000 -9.917 0.138 -1.658
CP6 H142 H H 0.000 -10.277 0.233 -2.603
CP6 H141 H H 0.000 -10.574 0.057 -0.888
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
CP6 CL1 n/a C10 START
CP6 C10 CL1 C11 .
CP6 C9 C10 C8 .
CP6 H9 C9 . .
CP6 C8 C9 H8 .
CP6 H8 C8 . .
CP6 C11 C10 C12 .
CP6 H11 C11 . .
CP6 C12 C11 C7 .
CP6 H12 C12 . .
CP6 C7 C12 C4 .
CP6 C4 C7 C5 .
CP6 C3 C4 N1 .
CP6 N13 C3 H131 .
CP6 H132 N13 . .
CP6 H131 N13 . .
CP6 N1 C3 . .
CP6 C5 C4 N6 .
CP6 C15 C5 C16 .
CP6 H151 C15 . .
CP6 H152 C15 . .
CP6 C16 C15 H161 .
CP6 H163 C16 . .
CP6 H162 C16 . .
CP6 H161 C16 . .
CP6 N6 C5 C2 .
CP6 C2 N6 N14 .
CP6 N14 C2 H141 .
CP6 H142 N14 . .
CP6 H141 N14 . END
CP6 N1 C2 . ADD
CP6 C7 C8 . 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
CP6 N1 C2 single 1.350 0.020
CP6 N1 C3 double 1.350 0.020
CP6 C2 N6 double 1.350 0.020
CP6 N14 C2 single 1.355 0.020
CP6 C3 C4 single 1.487 0.020
CP6 N13 C3 single 1.355 0.020
CP6 C5 C4 double 1.487 0.020
CP6 C4 C7 single 1.487 0.020
CP6 N6 C5 single 1.350 0.020
CP6 C15 C5 single 1.511 0.020
CP6 C7 C8 single 1.390 0.020
CP6 C7 C12 double 1.390 0.020
CP6 C8 C9 double 1.390 0.020
CP6 H8 C8 single 1.083 0.020
CP6 C9 C10 single 1.390 0.020
CP6 H9 C9 single 1.083 0.020
CP6 C11 C10 double 1.390 0.020
CP6 C10 CL1 single 1.795 0.020
CP6 C12 C11 single 1.390 0.020
CP6 H11 C11 single 1.083 0.020
CP6 H12 C12 single 1.083 0.020
CP6 H131 N13 single 1.010 0.020
CP6 H132 N13 single 1.010 0.020
CP6 H141 N14 single 1.010 0.020
CP6 H142 N14 single 1.010 0.020
CP6 C16 C15 single 1.513 0.020
CP6 H151 C15 single 1.092 0.020
CP6 H152 C15 single 1.092 0.020
CP6 H161 C16 single 1.059 0.020
CP6 H162 C16 single 1.059 0.020
CP6 H163 C16 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
CP6 CL1 C10 C9 120.000 3.000
CP6 CL1 C10 C11 120.000 3.000
CP6 C9 C10 C11 120.000 3.000
CP6 C10 C9 H9 120.000 3.000
CP6 C10 C9 C8 120.000 3.000
CP6 H9 C9 C8 120.000 3.000
CP6 C9 C8 H8 120.000 3.000
CP6 C9 C8 C7 120.000 3.000
CP6 H8 C8 C7 120.000 3.000
CP6 C10 C11 H11 120.000 3.000
CP6 C10 C11 C12 120.000 3.000
CP6 H11 C11 C12 120.000 3.000
CP6 C11 C12 H12 120.000 3.000
CP6 C11 C12 C7 120.000 3.000
CP6 H12 C12 C7 120.000 3.000
CP6 C12 C7 C4 120.000 3.000
CP6 C12 C7 C8 120.000 3.000
CP6 C4 C7 C8 120.000 3.000
CP6 C7 C4 C3 120.000 3.000
CP6 C7 C4 C5 120.000 3.000
CP6 C3 C4 C5 120.000 3.000
CP6 C4 C3 N13 120.000 3.000
CP6 C4 C3 N1 120.000 3.000
CP6 N13 C3 N1 120.000 3.000
CP6 C3 N13 H132 120.000 3.000
CP6 C3 N13 H131 120.000 3.000
CP6 H132 N13 H131 120.000 3.000
CP6 C3 N1 C2 120.000 3.000
CP6 C4 C5 C15 120.000 3.000
CP6 C4 C5 N6 120.000 3.000
CP6 C15 C5 N6 120.000 3.000
CP6 C5 C15 H151 109.470 3.000
CP6 C5 C15 H152 109.470 3.000
CP6 C5 C15 C16 109.500 3.000
CP6 H151 C15 H152 107.900 3.000
CP6 H151 C15 C16 109.470 3.000
CP6 H152 C15 C16 109.470 3.000
CP6 C15 C16 H163 109.470 3.000
CP6 C15 C16 H162 109.470 3.000
CP6 C15 C16 H161 109.470 3.000
CP6 H163 C16 H162 109.470 3.000
CP6 H163 C16 H161 109.470 3.000
CP6 H162 C16 H161 109.470 3.000
CP6 C5 N6 C2 120.000 3.000
CP6 N6 C2 N14 120.000 3.000
CP6 N6 C2 N1 120.000 3.000
CP6 N14 C2 N1 120.000 3.000
CP6 C2 N14 H142 120.000 3.000
CP6 C2 N14 H141 120.000 3.000
CP6 H142 N14 H141 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
CP6 CONST_1 CL1 C10 C9 C8 180.000 0.000 0
CP6 CONST_2 C10 C9 C8 C7 0.000 0.000 0
CP6 CONST_3 CL1 C10 C11 C12 180.000 0.000 0
CP6 CONST_4 C10 C11 C12 C7 0.000 0.000 0
CP6 CONST_5 C11 C12 C7 C4 180.000 0.000 0
CP6 CONST_6 C12 C7 C8 C9 0.000 0.000 0
CP6 CONST_7 C12 C7 C4 C5 0.000 0.000 0
CP6 CONST_8 C7 C4 C3 N1 180.000 0.000 0
CP6 CONST_9 C4 C3 N13 H131 -179.740 0.000 0
CP6 CONST_10 C4 C3 N1 C2 0.000 0.000 0
CP6 CONST_11 C3 N1 C2 N6 0.000 0.000 0
CP6 CONST_12 C7 C4 C5 N6 180.000 0.000 0
CP6 var_1 C4 C5 C15 C16 93.055 20.000 2
CP6 var_2 C5 C15 C16 H161 175.318 20.000 3
CP6 CONST_13 C4 C5 N6 C2 0.000 0.000 0
CP6 CONST_14 C5 N6 C2 N14 180.000 0.000 0
CP6 CONST_15 N6 C2 N14 H141 -179.959 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
CP6 plan-1 N1 0.020
CP6 plan-1 C2 0.020
CP6 plan-1 C3 0.020
CP6 plan-1 C4 0.020
CP6 plan-1 C5 0.020
CP6 plan-1 N6 0.020
CP6 plan-1 N14 0.020
CP6 plan-1 N13 0.020
CP6 plan-1 C7 0.020
CP6 plan-1 C15 0.020
CP6 plan-1 H142 0.020
CP6 plan-1 H141 0.020
CP6 plan-1 H132 0.020
CP6 plan-1 H131 0.020
CP6 plan-2 C7 0.020
CP6 plan-2 C4 0.020
CP6 plan-2 C8 0.020
CP6 plan-2 C12 0.020
CP6 plan-2 C9 0.020
CP6 plan-2 C10 0.020
CP6 plan-2 C11 0.020
CP6 plan-2 H8 0.020
CP6 plan-2 H9 0.020
CP6 plan-2 CL1 0.020
CP6 plan-2 H11 0.020
CP6 plan-2 H12 0.020
CP6 plan-3 N13 0.020
CP6 plan-3 C3 0.020
CP6 plan-3 H131 0.020
CP6 plan-3 H132 0.020
CP6 plan-4 N14 0.020
CP6 plan-4 C2 0.020
CP6 plan-4 H141 0.020
CP6 plan-4 H142 0.020
# ------------------------------------------------------
|
