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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
CA2 CA2 '(1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-' non-polymer 43 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CA2
#
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
CA2 O1 O OC -0.500 0.000 0.000 0.000
CA2 C7 C C 0.000 -1.110 0.157 -0.555
CA2 O2 O OC -0.500 -1.383 -0.477 -1.598
CA2 C1 C CT 0.000 -2.117 1.112 0.033
CA2 O3 O OH1 0.000 -2.026 1.083 1.459
CA2 H3 H H 0.000 -1.136 1.346 1.729
CA2 C6 C CH2 0.000 -1.831 2.528 -0.468
CA2 H6C1 H H 0.000 -1.900 2.549 -1.557
CA2 H6C2 H H 0.000 -0.826 2.825 -0.162
CA2 C5 C CH1 0.000 -2.854 3.497 0.128
CA2 H5 H H 0.000 -2.784 3.475 1.225
CA2 O5 O OH1 0.000 -2.586 4.820 -0.339
CA2 HC H H 0.000 -1.697 5.083 -0.067
CA2 C4 C CH1 0.000 -4.262 3.080 -0.300
CA2 H4 H H 0.000 -4.333 3.102 -1.397
CA2 O4 O OH1 0.000 -5.218 3.983 0.257
CA2 HB H H 0.000 -5.037 4.879 -0.059
CA2 C3 C CH1 0.000 -4.549 1.662 0.200
CA2 HA H H 0.000 -4.479 1.640 1.297
CA2 C2 C CH2 0.000 -3.526 0.694 -0.396
CA2 H2C2 H H 0.000 -3.598 0.716 -1.486
CA2 H2C1 H H 0.000 -3.732 -0.317 -0.039
CA2 C8 C CH2 0.000 -5.957 1.245 -0.229
CA2 H8C1 H H 0.000 -5.998 1.172 -1.317
CA2 H8C2 H H 0.000 -6.677 1.992 0.113
CA2 C9 C CH2 0.000 -6.297 -0.113 0.388
CA2 H9C1 H H 0.000 -6.163 -0.063 1.471
CA2 H9C2 H H 0.000 -5.633 -0.876 -0.024
CA2 C10 C CH2 0.000 -7.749 -0.471 0.068
CA2 H101 H H 0.000 -7.881 -0.519 -1.015
CA2 H102 H H 0.000 -8.411 0.294 0.480
CA2 O11 O O2 0.000 -8.067 -1.739 0.645
CA2 C12 C CR6 0.000 -9.362 -2.002 0.328
CA2 C13 C CR16 0.000 -10.093 -1.089 -0.419
CA2 H13 H H 0.000 -9.633 -0.164 -0.747
CA2 C14 C CR16 0.000 -11.408 -1.361 -0.745
CA2 H14 H H 0.000 -11.976 -0.654 -1.338
CA2 C15 C CR16 0.000 -11.999 -2.535 -0.316
CA2 H15 H H 0.000 -13.032 -2.744 -0.568
CA2 C16 C CR16 0.000 -11.275 -3.443 0.434
CA2 H16 H H 0.000 -11.740 -4.362 0.770
CA2 C17 C CR16 0.000 -9.958 -3.179 0.757
CA2 H17 H H 0.000 -9.390 -3.890 1.344
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
CA2 O1 n/a C7 START
CA2 C7 O1 C1 .
CA2 O2 C7 . .
CA2 C1 C7 C6 .
CA2 O3 C1 H3 .
CA2 H3 O3 . .
CA2 C6 C1 C5 .
CA2 H6C1 C6 . .
CA2 H6C2 C6 . .
CA2 C5 C6 C4 .
CA2 H5 C5 . .
CA2 O5 C5 HC .
CA2 HC O5 . .
CA2 C4 C5 C3 .
CA2 H4 C4 . .
CA2 O4 C4 HB .
CA2 HB O4 . .
CA2 C3 C4 C8 .
CA2 HA C3 . .
CA2 C2 C3 H2C1 .
CA2 H2C2 C2 . .
CA2 H2C1 C2 . .
CA2 C8 C3 C9 .
CA2 H8C1 C8 . .
CA2 H8C2 C8 . .
CA2 C9 C8 C10 .
CA2 H9C1 C9 . .
CA2 H9C2 C9 . .
CA2 C10 C9 O11 .
CA2 H101 C10 . .
CA2 H102 C10 . .
CA2 O11 C10 C12 .
CA2 C12 O11 C13 .
CA2 C13 C12 C14 .
CA2 H13 C13 . .
CA2 C14 C13 C15 .
CA2 H14 C14 . .
CA2 C15 C14 C16 .
CA2 H15 C15 . .
CA2 C16 C15 C17 .
CA2 H16 C16 . .
CA2 C17 C16 H17 .
CA2 H17 C17 . END
CA2 C1 C2 . ADD
CA2 C12 C17 . 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
CA2 O2 C7 deloc 1.250 0.020
CA2 C7 O1 deloc 1.250 0.020
CA2 C1 C7 single 1.507 0.020
CA2 O3 C1 single 1.432 0.020
CA2 C1 C2 single 1.524 0.020
CA2 C6 C1 single 1.524 0.020
CA2 H3 O3 single 0.967 0.020
CA2 C2 C3 single 1.524 0.020
CA2 H2C1 C2 single 1.092 0.020
CA2 H2C2 C2 single 1.092 0.020
CA2 C3 C4 single 1.524 0.020
CA2 C8 C3 single 1.524 0.020
CA2 HA C3 single 1.099 0.020
CA2 O4 C4 single 1.432 0.020
CA2 C4 C5 single 1.524 0.020
CA2 H4 C4 single 1.099 0.020
CA2 HB O4 single 0.967 0.020
CA2 O5 C5 single 1.432 0.020
CA2 C5 C6 single 1.524 0.020
CA2 H5 C5 single 1.099 0.020
CA2 HC O5 single 0.967 0.020
CA2 H6C1 C6 single 1.092 0.020
CA2 H6C2 C6 single 1.092 0.020
CA2 C9 C8 single 1.524 0.020
CA2 H8C1 C8 single 1.092 0.020
CA2 H8C2 C8 single 1.092 0.020
CA2 C10 C9 single 1.524 0.020
CA2 H9C1 C9 single 1.092 0.020
CA2 H9C2 C9 single 1.092 0.020
CA2 O11 C10 single 1.426 0.020
CA2 H101 C10 single 1.092 0.020
CA2 H102 C10 single 1.092 0.020
CA2 C12 O11 single 1.370 0.020
CA2 C12 C17 double 1.390 0.020
CA2 C13 C12 single 1.390 0.020
CA2 C17 C16 single 1.390 0.020
CA2 H17 C17 single 1.083 0.020
CA2 C16 C15 double 1.390 0.020
CA2 H16 C16 single 1.083 0.020
CA2 C15 C14 single 1.390 0.020
CA2 H15 C15 single 1.083 0.020
CA2 C14 C13 double 1.390 0.020
CA2 H14 C14 single 1.083 0.020
CA2 H13 C13 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
CA2 O1 C7 O2 123.000 3.000
CA2 O1 C7 C1 118.500 3.000
CA2 O2 C7 C1 118.500 3.000
CA2 C7 C1 O3 109.470 3.000
CA2 C7 C1 C6 109.470 3.000
CA2 C7 C1 C2 109.470 3.000
CA2 O3 C1 C6 109.470 3.000
CA2 O3 C1 C2 109.470 3.000
CA2 C6 C1 C2 111.000 3.000
CA2 C1 O3 H3 109.470 3.000
CA2 C1 C6 H6C1 109.470 3.000
CA2 C1 C6 H6C2 109.470 3.000
CA2 C1 C6 C5 111.000 3.000
CA2 H6C1 C6 H6C2 107.900 3.000
CA2 H6C1 C6 C5 109.470 3.000
CA2 H6C2 C6 C5 109.470 3.000
CA2 C6 C5 H5 108.340 3.000
CA2 C6 C5 O5 109.470 3.000
CA2 C6 C5 C4 111.000 3.000
CA2 H5 C5 O5 109.470 3.000
CA2 H5 C5 C4 108.340 3.000
CA2 O5 C5 C4 109.470 3.000
CA2 C5 O5 HC 109.470 3.000
CA2 C5 C4 H4 108.340 3.000
CA2 C5 C4 O4 109.470 3.000
CA2 C5 C4 C3 111.000 3.000
CA2 H4 C4 O4 109.470 3.000
CA2 H4 C4 C3 108.340 3.000
CA2 O4 C4 C3 109.470 3.000
CA2 C4 O4 HB 109.470 3.000
CA2 C4 C3 HA 108.340 3.000
CA2 C4 C3 C2 111.000 3.000
CA2 C4 C3 C8 111.000 3.000
CA2 HA C3 C2 108.340 3.000
CA2 HA C3 C8 108.340 3.000
CA2 C2 C3 C8 109.470 3.000
CA2 C3 C2 H2C2 109.470 3.000
CA2 C3 C2 H2C1 109.470 3.000
CA2 C3 C2 C1 111.000 3.000
CA2 H2C2 C2 H2C1 107.900 3.000
CA2 H2C2 C2 C1 109.470 3.000
CA2 H2C1 C2 C1 109.470 3.000
CA2 C3 C8 H8C1 109.470 3.000
CA2 C3 C8 H8C2 109.470 3.000
CA2 C3 C8 C9 111.000 3.000
CA2 H8C1 C8 H8C2 107.900 3.000
CA2 H8C1 C8 C9 109.470 3.000
CA2 H8C2 C8 C9 109.470 3.000
CA2 C8 C9 H9C1 109.470 3.000
CA2 C8 C9 H9C2 109.470 3.000
CA2 C8 C9 C10 111.000 3.000
CA2 H9C1 C9 H9C2 107.900 3.000
CA2 H9C1 C9 C10 109.470 3.000
CA2 H9C2 C9 C10 109.470 3.000
CA2 C9 C10 H101 109.470 3.000
CA2 C9 C10 H102 109.470 3.000
CA2 C9 C10 O11 109.470 3.000
CA2 H101 C10 H102 107.900 3.000
CA2 H101 C10 O11 109.470 3.000
CA2 H102 C10 O11 109.470 3.000
CA2 C10 O11 C12 120.000 3.000
CA2 O11 C12 C13 120.000 3.000
CA2 O11 C12 C17 120.000 3.000
CA2 C13 C12 C17 120.000 3.000
CA2 C12 C13 H13 120.000 3.000
CA2 C12 C13 C14 120.000 3.000
CA2 H13 C13 C14 120.000 3.000
CA2 C13 C14 H14 120.000 3.000
CA2 C13 C14 C15 120.000 3.000
CA2 H14 C14 C15 120.000 3.000
CA2 C14 C15 H15 120.000 3.000
CA2 C14 C15 C16 120.000 3.000
CA2 H15 C15 C16 120.000 3.000
CA2 C15 C16 H16 120.000 3.000
CA2 C15 C16 C17 120.000 3.000
CA2 H16 C16 C17 120.000 3.000
CA2 C16 C17 H17 120.000 3.000
CA2 C16 C17 C12 120.000 3.000
CA2 H17 C17 C12 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
CA2 var_1 O1 C7 C1 C6 85.016 20.000 1
CA2 var_2 C7 C1 C2 C3 180.000 20.000 1
CA2 var_3 C7 C1 O3 H3 59.977 20.000 1
CA2 var_4 C7 C1 C6 C5 180.000 20.000 1
CA2 var_5 C1 C6 C5 C4 -60.000 20.000 3
CA2 var_6 C6 C5 O5 HC -59.994 20.000 1
CA2 var_7 C6 C5 C4 C3 60.000 20.000 3
CA2 var_8 C5 C4 O4 HB 59.998 20.000 1
CA2 var_9 C5 C4 C3 C8 180.000 20.000 3
CA2 var_10 C4 C3 C2 C1 60.000 20.000 3
CA2 var_11 C4 C3 C8 C9 -174.387 20.000 3
CA2 var_12 C3 C8 C9 C10 174.776 20.000 3
CA2 var_13 C8 C9 C10 O11 -179.983 20.000 3
CA2 var_14 C9 C10 O11 C12 -179.993 20.000 1
CA2 var_15 C10 O11 C12 C13 -0.320 20.000 1
CA2 CONST_1 O11 C12 C17 C16 180.000 0.000 0
CA2 CONST_2 O11 C12 C13 C14 180.000 0.000 0
CA2 CONST_3 C12 C13 C14 C15 0.000 0.000 0
CA2 CONST_4 C13 C14 C15 C16 0.000 0.000 0
CA2 CONST_5 C14 C15 C16 C17 0.000 0.000 0
CA2 CONST_6 C15 C16 C17 C12 0.000 0.000 0
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
CA2 chir_01 C1 C7 O3 C2 positiv
CA2 chir_02 C3 C2 C4 C8 negativ
CA2 chir_03 C4 C3 O4 C5 negativ
CA2 chir_04 C5 C4 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
CA2 plan-1 C7 0.020
CA2 plan-1 O2 0.020
CA2 plan-1 O1 0.020
CA2 plan-1 C1 0.020
CA2 plan-2 C12 0.020
CA2 plan-2 O11 0.020
CA2 plan-2 C17 0.020
CA2 plan-2 C13 0.020
CA2 plan-2 C16 0.020
CA2 plan-2 C15 0.020
CA2 plan-2 C14 0.020
CA2 plan-2 H17 0.020
CA2 plan-2 H16 0.020
CA2 plan-2 H15 0.020
CA2 plan-2 H14 0.020
CA2 plan-2 H13 0.020
# ------------------------------------------------------
|
