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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
CEB CEB '2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYA' non-polymer 32 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CEB
#
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
CEB N9 N NS 0.000 0.000 0.000 0.000
CEB C9 C CSP 0.000 -0.831 -0.565 -0.531
CEB C8 C CT 0.000 -1.908 -1.294 -1.218
CEB C12 C CH3 0.000 -2.598 -2.235 -0.230
CEB H123 H H 0.000 -1.892 -2.926 0.153
CEB H122 H H 0.000 -3.008 -1.672 0.568
CEB H121 H H 0.000 -3.373 -2.761 -0.724
CEB C10 C CH2 0.000 -1.316 -2.109 -2.370
CEB H101 H H 0.000 -0.825 -1.437 -3.077
CEB H102 H H 0.000 -2.116 -2.650 -2.881
CEB C11 C CH3 0.000 -0.295 -3.106 -1.818
CEB H113 H H 0.000 0.483 -2.583 -1.322
CEB H112 H H 0.000 -0.770 -3.760 -1.132
CEB H111 H H 0.000 0.117 -3.673 -2.614
CEB N7 N NH1 0.000 -2.884 -0.339 -1.747
CEB HN7 H H 0.000 -3.068 -0.303 -2.739
CEB C4 C CR6 0.000 -3.551 0.512 -0.889
CEB N3 N NRD6 0.000 -3.309 0.463 0.418
CEB C2 C CR6 0.000 -3.948 1.278 1.240
CEB CL2 CL CL 0.000 -3.629 1.212 2.946
CEB N5 N NRD6 0.000 -4.441 1.374 -1.367
CEB C6 C CR6 0.000 -5.078 2.193 -0.538
CEB N1 N NRD6 0.000 -4.831 2.141 0.767
CEB N13 N NH1 0.000 -6.000 3.094 -1.031
CEB HN3 H H 0.000 -6.187 3.134 -2.023
CEB C14 C CH2 0.000 -6.707 3.994 -0.116
CEB H141 H H 0.000 -5.983 4.618 0.412
CEB H142 H H 0.000 -7.274 3.405 0.607
CEB C15 C CH3 0.000 -7.662 4.884 -0.913
CEB H153 H H 0.000 -7.114 5.457 -1.616
CEB H152 H H 0.000 -8.367 4.281 -1.427
CEB H151 H H 0.000 -8.175 5.537 -0.254
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
CEB N9 n/a C9 START
CEB C9 N9 C8 .
CEB C8 C9 N7 .
CEB C12 C8 H121 .
CEB H123 C12 . .
CEB H122 C12 . .
CEB H121 C12 . .
CEB C10 C8 C11 .
CEB H101 C10 . .
CEB H102 C10 . .
CEB C11 C10 H111 .
CEB H113 C11 . .
CEB H112 C11 . .
CEB H111 C11 . .
CEB N7 C8 C4 .
CEB HN7 N7 . .
CEB C4 N7 N5 .
CEB N3 C4 C2 .
CEB C2 N3 CL2 .
CEB CL2 C2 . .
CEB N5 C4 C6 .
CEB C6 N5 N13 .
CEB N1 C6 . .
CEB N13 C6 C14 .
CEB HN3 N13 . .
CEB C14 N13 C15 .
CEB H141 C14 . .
CEB H142 C14 . .
CEB C15 C14 H151 .
CEB H153 C15 . .
CEB H152 C15 . .
CEB H151 C15 . END
CEB N1 C2 . 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
CEB N1 C2 double 1.350 0.020
CEB N1 C6 single 1.350 0.020
CEB CL2 C2 single 1.795 0.020
CEB C2 N3 single 1.350 0.020
CEB N3 C4 double 1.350 0.020
CEB N5 C4 single 1.350 0.020
CEB C4 N7 single 1.350 0.020
CEB C6 N5 double 1.350 0.020
CEB N13 C6 single 1.350 0.020
CEB N7 C8 single 1.450 0.020
CEB HN7 N7 single 1.010 0.020
CEB C8 C9 single 1.470 0.020
CEB C10 C8 single 1.524 0.020
CEB C12 C8 single 1.524 0.020
CEB C9 N9 triple 1.158 0.020
CEB C11 C10 single 1.513 0.020
CEB H101 C10 single 1.092 0.020
CEB H102 C10 single 1.092 0.020
CEB H111 C11 single 1.059 0.020
CEB H112 C11 single 1.059 0.020
CEB H113 C11 single 1.059 0.020
CEB H121 C12 single 1.059 0.020
CEB H122 C12 single 1.059 0.020
CEB H123 C12 single 1.059 0.020
CEB C14 N13 single 1.450 0.020
CEB HN3 N13 single 1.010 0.020
CEB C15 C14 single 1.513 0.020
CEB H141 C14 single 1.092 0.020
CEB H142 C14 single 1.092 0.020
CEB H151 C15 single 1.059 0.020
CEB H152 C15 single 1.059 0.020
CEB H153 C15 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
CEB N9 C9 C8 180.000 3.000
CEB C9 C8 C12 109.500 3.000
CEB C9 C8 C10 109.500 3.000
CEB C9 C8 N7 109.500 3.000
CEB C12 C8 C10 111.000 3.000
CEB C12 C8 N7 110.000 3.000
CEB C10 C8 N7 110.000 3.000
CEB C8 C12 H123 109.470 3.000
CEB C8 C12 H122 109.470 3.000
CEB C8 C12 H121 109.470 3.000
CEB H123 C12 H122 109.470 3.000
CEB H123 C12 H121 109.470 3.000
CEB H122 C12 H121 109.470 3.000
CEB C8 C10 H101 109.470 3.000
CEB C8 C10 H102 109.470 3.000
CEB C8 C10 C11 111.000 3.000
CEB H101 C10 H102 107.900 3.000
CEB H101 C10 C11 109.470 3.000
CEB H102 C10 C11 109.470 3.000
CEB C10 C11 H113 109.470 3.000
CEB C10 C11 H112 109.470 3.000
CEB C10 C11 H111 109.470 3.000
CEB H113 C11 H112 109.470 3.000
CEB H113 C11 H111 109.470 3.000
CEB H112 C11 H111 109.470 3.000
CEB C8 N7 HN7 118.500 3.000
CEB C8 N7 C4 120.000 3.000
CEB HN7 N7 C4 120.000 3.000
CEB N7 C4 N3 120.000 3.000
CEB N7 C4 N5 120.000 3.000
CEB N3 C4 N5 120.000 3.000
CEB C4 N3 C2 120.000 3.000
CEB N3 C2 CL2 120.000 3.000
CEB N3 C2 N1 120.000 3.000
CEB CL2 C2 N1 120.000 3.000
CEB C4 N5 C6 120.000 3.000
CEB N5 C6 N1 120.000 3.000
CEB N5 C6 N13 120.000 3.000
CEB N1 C6 N13 120.000 3.000
CEB C6 N1 C2 120.000 3.000
CEB C6 N13 HN3 120.000 3.000
CEB C6 N13 C14 120.000 3.000
CEB HN3 N13 C14 118.500 3.000
CEB N13 C14 H141 109.470 3.000
CEB N13 C14 H142 109.470 3.000
CEB N13 C14 C15 112.000 3.000
CEB H141 C14 H142 107.900 3.000
CEB H141 C14 C15 109.470 3.000
CEB H142 C14 C15 109.470 3.000
CEB C14 C15 H153 109.470 3.000
CEB C14 C15 H152 109.470 3.000
CEB C14 C15 H151 109.470 3.000
CEB H153 C15 H152 109.470 3.000
CEB H153 C15 H151 109.470 3.000
CEB H152 C15 H151 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
CEB var_1 N9 C9 C8 N7 19.311 20.000 1
CEB var_2 C9 C8 C12 H121 -179.950 20.000 1
CEB var_3 C9 C8 C10 C11 59.957 20.000 1
CEB var_4 C8 C10 C11 H111 179.993 20.000 3
CEB var_5 C9 C8 N7 C4 -59.997 20.000 1
CEB var_6 C8 N7 C4 N5 -179.674 20.000 1
CEB CONST_1 N7 C4 N3 C2 180.000 0.000 0
CEB CONST_2 C4 N3 C2 CL2 180.000 0.000 0
CEB CONST_3 N7 C4 N5 C6 180.000 0.000 0
CEB CONST_4 C4 N5 C6 N13 180.000 0.000 0
CEB CONST_5 N5 C6 N1 C2 0.000 0.000 0
CEB CONST_6 C6 N1 C2 N3 0.000 0.000 0
CEB var_7 N5 C6 N13 C14 179.724 20.000 1
CEB var_8 C6 N13 C14 C15 179.960 20.000 3
CEB var_9 N13 C14 C15 H151 -179.971 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
CEB chir_01 C8 N7 C9 C10 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
CEB plan-1 N1 0.020
CEB plan-1 C2 0.020
CEB plan-1 C6 0.020
CEB plan-1 N3 0.020
CEB plan-1 C4 0.020
CEB plan-1 N5 0.020
CEB plan-1 CL2 0.020
CEB plan-1 N7 0.020
CEB plan-1 N13 0.020
CEB plan-1 HN7 0.020
CEB plan-1 HN3 0.020
CEB plan-2 N7 0.020
CEB plan-2 C4 0.020
CEB plan-2 C8 0.020
CEB plan-2 HN7 0.020
CEB plan-3 N13 0.020
CEB plan-3 C6 0.020
CEB plan-3 C14 0.020
CEB plan-3 HN3 0.020
# ------------------------------------------------------
|
