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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
CP7 CP7 '6-ETHYL-5-PHENYLPYRIMIDINE-2,4-DIAMI' non-polymer 30 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CP7
#
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
CP7 N14 N NH2 0.000 0.000 0.000 0.000
CP7 H141 H H 0.000 0.351 -0.095 -0.948
CP7 H142 H H 0.000 0.663 0.076 0.765
CP7 C2 C CR6 0.000 -1.361 0.025 0.245
CP7 N6 N NRD6 0.000 -1.786 0.150 1.493
CP7 C5 C CR6 0.000 -3.079 0.179 1.775
CP7 C15 C CH2 0.000 -3.548 0.322 3.200
CP7 H151 H H 0.000 -4.534 0.790 3.212
CP7 H152 H H 0.000 -2.843 0.946 3.753
CP7 C16 C CH3 0.000 -3.628 -1.059 3.852
CP7 H163 H H 0.000 -4.372 -1.639 3.368
CP7 H162 H H 0.000 -2.692 -1.549 3.767
CP7 H161 H H 0.000 -3.877 -0.955 4.877
CP7 C4 C CR6 0.000 -4.002 0.070 0.737
CP7 C3 C CR6 0.000 -3.513 -0.055 -0.576
CP7 N13 N NH2 0.000 -4.387 -0.161 -1.644
CP7 H132 H H 0.000 -5.391 -0.145 -1.493
CP7 H131 H H 0.000 -4.034 -0.256 -2.592
CP7 N1 N NRD6 0.000 -2.201 -0.075 -0.774
CP7 C7 C CR6 0.000 -5.458 0.097 1.009
CP7 C12 C CR16 0.000 -6.063 1.267 1.464
CP7 H12 H H 0.000 -5.469 2.158 1.625
CP7 C11 C CR16 0.000 -7.421 1.288 1.709
CP7 H11 H H 0.000 -7.894 2.199 2.054
CP7 C10 C CR16 0.000 -8.180 0.148 1.515
CP7 H10 H H 0.000 -9.244 0.168 1.715
CP7 C9 C CR16 0.000 -7.584 -1.016 1.067
CP7 H9 H H 0.000 -8.183 -1.906 0.914
CP7 C8 C CR16 0.000 -6.228 -1.048 0.813
CP7 H8 H H 0.000 -5.762 -1.961 0.462
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
CP7 N14 n/a C2 START
CP7 H141 N14 . .
CP7 H142 N14 . .
CP7 C2 N14 N6 .
CP7 N6 C2 C5 .
CP7 C5 N6 C4 .
CP7 C15 C5 C16 .
CP7 H151 C15 . .
CP7 H152 C15 . .
CP7 C16 C15 H161 .
CP7 H163 C16 . .
CP7 H162 C16 . .
CP7 H161 C16 . .
CP7 C4 C5 C7 .
CP7 C3 C4 N1 .
CP7 N13 C3 H131 .
CP7 H132 N13 . .
CP7 H131 N13 . .
CP7 N1 C3 . .
CP7 C7 C4 C12 .
CP7 C12 C7 C11 .
CP7 H12 C12 . .
CP7 C11 C12 C10 .
CP7 H11 C11 . .
CP7 C10 C11 C9 .
CP7 H10 C10 . .
CP7 C9 C10 C8 .
CP7 H9 C9 . .
CP7 C8 C9 H8 .
CP7 H8 C8 . END
CP7 N1 C2 . ADD
CP7 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
CP7 N1 C2 double 1.350 0.020
CP7 N1 C3 single 1.350 0.020
CP7 N6 C2 single 1.350 0.020
CP7 C2 N14 single 1.355 0.020
CP7 C3 C4 double 1.487 0.020
CP7 N13 C3 single 1.355 0.020
CP7 C4 C5 single 1.487 0.020
CP7 C7 C4 single 1.487 0.020
CP7 C5 N6 double 1.350 0.020
CP7 C15 C5 single 1.511 0.020
CP7 C7 C8 double 1.390 0.020
CP7 C12 C7 single 1.390 0.020
CP7 C8 C9 single 1.390 0.020
CP7 H8 C8 single 1.083 0.020
CP7 C9 C10 double 1.390 0.020
CP7 H9 C9 single 1.083 0.020
CP7 C10 C11 single 1.390 0.020
CP7 H10 C10 single 1.083 0.020
CP7 C11 C12 double 1.390 0.020
CP7 H11 C11 single 1.083 0.020
CP7 H12 C12 single 1.083 0.020
CP7 H131 N13 single 1.010 0.020
CP7 H132 N13 single 1.010 0.020
CP7 H141 N14 single 1.010 0.020
CP7 H142 N14 single 1.010 0.020
CP7 C16 C15 single 1.513 0.020
CP7 H151 C15 single 1.092 0.020
CP7 H152 C15 single 1.092 0.020
CP7 H161 C16 single 1.059 0.020
CP7 H162 C16 single 1.059 0.020
CP7 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
CP7 H141 N14 H142 120.000 3.000
CP7 H141 N14 C2 120.000 3.000
CP7 H142 N14 C2 120.000 3.000
CP7 N14 C2 N6 120.000 3.000
CP7 N14 C2 N1 120.000 3.000
CP7 N6 C2 N1 120.000 3.000
CP7 C2 N6 C5 120.000 3.000
CP7 N6 C5 C15 120.000 3.000
CP7 N6 C5 C4 120.000 3.000
CP7 C15 C5 C4 120.000 3.000
CP7 C5 C15 H151 109.470 3.000
CP7 C5 C15 H152 109.470 3.000
CP7 C5 C15 C16 109.500 3.000
CP7 H151 C15 H152 107.900 3.000
CP7 H151 C15 C16 109.470 3.000
CP7 H152 C15 C16 109.470 3.000
CP7 C15 C16 H163 109.470 3.000
CP7 C15 C16 H162 109.470 3.000
CP7 C15 C16 H161 109.470 3.000
CP7 H163 C16 H162 109.470 3.000
CP7 H163 C16 H161 109.470 3.000
CP7 H162 C16 H161 109.470 3.000
CP7 C5 C4 C3 120.000 3.000
CP7 C5 C4 C7 120.000 3.000
CP7 C3 C4 C7 120.000 3.000
CP7 C4 C3 N13 120.000 3.000
CP7 C4 C3 N1 120.000 3.000
CP7 N13 C3 N1 120.000 3.000
CP7 C3 N13 H132 120.000 3.000
CP7 C3 N13 H131 120.000 3.000
CP7 H132 N13 H131 120.000 3.000
CP7 C3 N1 C2 120.000 3.000
CP7 C4 C7 C12 120.000 3.000
CP7 C4 C7 C8 120.000 3.000
CP7 C12 C7 C8 120.000 3.000
CP7 C7 C12 H12 120.000 3.000
CP7 C7 C12 C11 120.000 3.000
CP7 H12 C12 C11 120.000 3.000
CP7 C12 C11 H11 120.000 3.000
CP7 C12 C11 C10 120.000 3.000
CP7 H11 C11 C10 120.000 3.000
CP7 C11 C10 H10 120.000 3.000
CP7 C11 C10 C9 120.000 3.000
CP7 H10 C10 C9 120.000 3.000
CP7 C10 C9 H9 120.000 3.000
CP7 C10 C9 C8 120.000 3.000
CP7 H9 C9 C8 120.000 3.000
CP7 C9 C8 H8 120.000 3.000
CP7 C9 C8 C7 120.000 3.000
CP7 H8 C8 C7 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
CP7 CONST_1 H142 N14 C2 N6 0.031 0.000 0
CP7 CONST_2 N14 C2 N6 C5 180.000 0.000 0
CP7 CONST_3 C2 N6 C5 C4 0.000 0.000 0
CP7 var_1 N6 C5 C15 C16 -86.700 20.000 2
CP7 var_2 C5 C15 C16 H161 175.182 20.000 3
CP7 CONST_4 N6 C5 C4 C7 180.000 0.000 0
CP7 CONST_5 C5 C4 C3 N1 0.000 0.000 0
CP7 CONST_6 C4 C3 N13 H131 -179.691 0.000 0
CP7 CONST_7 C4 C3 N1 C2 0.000 0.000 0
CP7 CONST_8 C3 N1 C2 N14 180.000 0.000 0
CP7 CONST_9 C5 C4 C7 C12 0.000 0.000 0
CP7 CONST_10 C4 C7 C8 C9 180.000 0.000 0
CP7 CONST_11 C4 C7 C12 C11 180.000 0.000 0
CP7 CONST_12 C7 C12 C11 C10 0.000 0.000 0
CP7 CONST_13 C12 C11 C10 C9 0.000 0.000 0
CP7 CONST_14 C11 C10 C9 C8 0.000 0.000 0
CP7 CONST_15 C10 C9 C8 C7 0.000 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
CP7 plan-1 N1 0.020
CP7 plan-1 C2 0.020
CP7 plan-1 C3 0.020
CP7 plan-1 C4 0.020
CP7 plan-1 C5 0.020
CP7 plan-1 N6 0.020
CP7 plan-1 N14 0.020
CP7 plan-1 N13 0.020
CP7 plan-1 C7 0.020
CP7 plan-1 C15 0.020
CP7 plan-1 H141 0.020
CP7 plan-1 H142 0.020
CP7 plan-1 H132 0.020
CP7 plan-1 H131 0.020
CP7 plan-2 C7 0.020
CP7 plan-2 C4 0.020
CP7 plan-2 C8 0.020
CP7 plan-2 C12 0.020
CP7 plan-2 C9 0.020
CP7 plan-2 C10 0.020
CP7 plan-2 C11 0.020
CP7 plan-2 H8 0.020
CP7 plan-2 H9 0.020
CP7 plan-2 H10 0.020
CP7 plan-2 H11 0.020
CP7 plan-2 H12 0.020
CP7 plan-3 N13 0.020
CP7 plan-3 C3 0.020
CP7 plan-3 H131 0.020
CP7 plan-3 H132 0.020
CP7 plan-4 N14 0.020
CP7 plan-4 C2 0.020
CP7 plan-4 H141 0.020
CP7 plan-4 H142 0.020
# ------------------------------------------------------
|
