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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
CLM CLM 'CHLORAMPHENICOL ' non-polymer 32 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLM
#
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
CLM O9B O O 0.000 0.000 0.000 0.000
CLM N9 N N 1.000 -0.668 0.869 -0.530
CLM O9A O O -1.000 -0.146 1.912 -0.876
CLM C9 C CR6 0.000 -1.984 0.676 -0.732
CLM C8 C CR16 0.000 -2.592 -0.527 -0.335
CLM H8 H H 0.000 -2.002 -1.304 0.136
CLM C7 C CR16 0.000 -3.939 -0.714 -0.546
CLM H7 H H 0.000 -4.409 -1.640 -0.241
CLM C10 C CR16 0.000 -2.760 1.675 -1.342
CLM H10 H H 0.000 -2.302 2.608 -1.648
CLM C11 C CR16 0.000 -4.104 1.465 -1.550
CLM H11 H H 0.000 -4.703 2.231 -2.028
CLM C6 C CR6 0.000 -4.695 0.278 -1.149
CLM C5 C CH1 0.000 -6.169 0.062 -1.375
CLM H5 H H 0.000 -6.488 0.618 -2.267
CLM O5 O OH1 0.000 -6.421 -1.331 -1.567
CLM HO5 H H 0.000 -6.140 -1.820 -0.782
CLM C3 C CH1 0.000 -6.949 0.559 -0.158
CLM H3 H H 0.000 -6.754 1.630 -0.011
CLM C4 C CH2 0.000 -8.446 0.340 -0.388
CLM H41 H H 0.000 -8.762 0.894 -1.274
CLM H42 H H 0.000 -9.003 0.696 0.481
CLM O4 O OH1 0.000 -8.700 -1.053 -0.581
CLM HO4 H H 0.000 -9.645 -1.191 -0.725
CLM N2 N NH1 0.000 -6.525 -0.182 1.031
CLM HN2 H H 0.000 -6.199 -1.134 0.943
CLM C2 C C 0.000 -6.568 0.405 2.242
CLM O2 O O 0.000 -6.958 1.548 2.348
CLM C1 C CH1 0.000 -6.131 -0.357 3.466
CLM H1 H H 0.000 -5.080 -0.657 3.355
CLM CL1 CL CL 0.000 -6.304 0.691 4.922
CLM CL2 CL CL 0.000 -7.159 -1.826 3.659
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
CLM O9B n/a N9 START
CLM N9 O9B C9 .
CLM O9A N9 . .
CLM C9 N9 C10 .
CLM C8 C9 C7 .
CLM H8 C8 . .
CLM C7 C8 H7 .
CLM H7 C7 . .
CLM C10 C9 C11 .
CLM H10 C10 . .
CLM C11 C10 C6 .
CLM H11 C11 . .
CLM C6 C11 C5 .
CLM C5 C6 C3 .
CLM H5 C5 . .
CLM O5 C5 HO5 .
CLM HO5 O5 . .
CLM C3 C5 N2 .
CLM H3 C3 . .
CLM C4 C3 O4 .
CLM H41 C4 . .
CLM H42 C4 . .
CLM O4 C4 HO4 .
CLM HO4 O4 . .
CLM N2 C3 C2 .
CLM HN2 N2 . .
CLM C2 N2 C1 .
CLM O2 C2 . .
CLM C1 C2 CL2 .
CLM H1 C1 . .
CLM CL1 C1 . .
CLM CL2 C1 . END
CLM C6 C7 . 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
CLM CL1 C1 single 1.790 0.020
CLM CL2 C1 single 1.790 0.020
CLM C1 C2 single 1.500 0.020
CLM H1 C1 single 1.099 0.020
CLM O2 C2 double 1.220 0.020
CLM C2 N2 single 1.330 0.020
CLM N2 C3 single 1.450 0.020
CLM HN2 N2 single 1.010 0.020
CLM C4 C3 single 1.524 0.020
CLM C3 C5 single 1.524 0.020
CLM H3 C3 single 1.099 0.020
CLM O4 C4 single 1.432 0.020
CLM H41 C4 single 1.092 0.020
CLM H42 C4 single 1.092 0.020
CLM HO4 O4 single 0.967 0.020
CLM O5 C5 single 1.432 0.020
CLM C5 C6 single 1.480 0.020
CLM H5 C5 single 1.099 0.020
CLM HO5 O5 single 0.967 0.020
CLM C6 C7 double 1.390 0.020
CLM C6 C11 single 1.390 0.020
CLM C7 C8 single 1.390 0.020
CLM H7 C7 single 1.083 0.020
CLM C8 C9 double 1.390 0.020
CLM H8 C8 single 1.083 0.020
CLM C9 N9 single 1.400 0.020
CLM C10 C9 single 1.390 0.020
CLM O9A N9 single 1.400 0.020
CLM N9 O9B double 1.220 0.020
CLM C11 C10 double 1.390 0.020
CLM H10 C10 single 1.083 0.020
CLM H11 C11 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
CLM O9B N9 O9A 120.000 3.000
CLM O9B N9 C9 120.000 3.000
CLM O9A N9 C9 120.000 3.000
CLM N9 C9 C8 120.000 3.000
CLM N9 C9 C10 120.000 3.000
CLM C8 C9 C10 120.000 3.000
CLM C9 C8 H8 120.000 3.000
CLM C9 C8 C7 120.000 3.000
CLM H8 C8 C7 120.000 3.000
CLM C8 C7 H7 120.000 3.000
CLM C8 C7 C6 120.000 3.000
CLM H7 C7 C6 120.000 3.000
CLM C9 C10 H10 120.000 3.000
CLM C9 C10 C11 120.000 3.000
CLM H10 C10 C11 120.000 3.000
CLM C10 C11 H11 120.000 3.000
CLM C10 C11 C6 120.000 3.000
CLM H11 C11 C6 120.000 3.000
CLM C11 C6 C5 120.000 3.000
CLM C11 C6 C7 120.000 3.000
CLM C5 C6 C7 120.000 3.000
CLM C6 C5 H5 109.470 3.000
CLM C6 C5 O5 109.470 3.000
CLM C6 C5 C3 109.470 3.000
CLM H5 C5 O5 109.470 3.000
CLM H5 C5 C3 108.340 3.000
CLM O5 C5 C3 109.470 3.000
CLM C5 O5 HO5 109.470 3.000
CLM C5 C3 H3 108.340 3.000
CLM C5 C3 C4 111.000 3.000
CLM C5 C3 N2 110.000 3.000
CLM H3 C3 C4 108.340 3.000
CLM H3 C3 N2 108.550 3.000
CLM C4 C3 N2 110.000 3.000
CLM C3 C4 H41 109.470 3.000
CLM C3 C4 H42 109.470 3.000
CLM C3 C4 O4 109.470 3.000
CLM H41 C4 H42 107.900 3.000
CLM H41 C4 O4 109.470 3.000
CLM H42 C4 O4 109.470 3.000
CLM C4 O4 HO4 109.470 3.000
CLM C3 N2 HN2 118.500 3.000
CLM C3 N2 C2 121.500 3.000
CLM HN2 N2 C2 120.000 3.000
CLM N2 C2 O2 123.000 3.000
CLM N2 C2 C1 116.500 3.000
CLM O2 C2 C1 120.500 3.000
CLM C2 C1 H1 108.810 3.000
CLM C2 C1 CL1 109.470 3.000
CLM C2 C1 CL2 109.470 3.000
CLM H1 C1 CL1 109.470 3.000
CLM H1 C1 CL2 109.470 3.000
CLM CL1 C1 CL2 112.000 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
CLM var_1 O9B N9 C9 C10 179.986 20.000 1
CLM CONST_1 N9 C9 C8 C7 180.000 0.000 0
CLM CONST_2 C9 C8 C7 C6 0.000 0.000 0
CLM CONST_3 N9 C9 C10 C11 180.000 0.000 0
CLM CONST_4 C9 C10 C11 C6 0.000 0.000 0
CLM CONST_5 C10 C11 C6 C5 180.000 0.000 0
CLM CONST_6 C11 C6 C7 C8 0.000 0.000 0
CLM var_2 C11 C6 C5 C3 -90.281 20.000 1
CLM var_3 C6 C5 O5 HO5 60.012 20.000 1
CLM var_4 C6 C5 C3 N2 -60.019 20.000 3
CLM var_5 C5 C3 C4 O4 59.984 20.000 3
CLM var_6 C3 C4 O4 HO4 179.962 20.000 1
CLM var_7 C5 C3 N2 C2 150.060 20.000 3
CLM CONST_7 C3 N2 C2 C1 180.000 0.000 0
CLM var_8 N2 C2 C1 CL2 -60.025 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
CLM chir_01 C1 CL1 CL2 C2 negativ
CLM chir_02 C3 N2 C4 C5 positiv
CLM chir_03 C5 C3 O5 C6 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
CLM plan-1 C2 0.020
CLM plan-1 C1 0.020
CLM plan-1 O2 0.020
CLM plan-1 N2 0.020
CLM plan-1 HN2 0.020
CLM plan-2 N2 0.020
CLM plan-2 C2 0.020
CLM plan-2 C3 0.020
CLM plan-2 HN2 0.020
CLM plan-3 C6 0.020
CLM plan-3 C5 0.020
CLM plan-3 C7 0.020
CLM plan-3 C11 0.020
CLM plan-3 C8 0.020
CLM plan-3 C9 0.020
CLM plan-3 C10 0.020
CLM plan-3 H7 0.020
CLM plan-3 H8 0.020
CLM plan-3 N9 0.020
CLM plan-3 H10 0.020
CLM plan-3 H11 0.020
CLM plan-4 N9 0.020
CLM plan-4 C9 0.020
CLM plan-4 O9A 0.020
CLM plan-4 O9B 0.020
# ------------------------------------------------------
|
