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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
GP1 GP1 'GLUCOSAMINE 1-PHOSPHATE ' non-polymer 28 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GP1
#
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
GP1 O9B O OP -0.666 0.000 0.000 0.000
GP1 P4B P P 0.000 -0.305 0.642 -1.335
GP1 O7B O OP -0.666 0.176 2.076 -1.326
GP1 O8B O OP -0.666 0.401 -0.120 -2.435
GP1 O1B O O2 0.000 -1.894 0.610 -1.595
GP1 C1B C CH1 0.000 -2.286 -0.763 -1.593
GP1 H1 H H 0.000 -1.451 -1.382 -1.949
GP1 O6B O O2 0.000 -2.634 -1.153 -0.267
GP1 C5B C CH1 0.000 -3.591 -0.217 0.224
GP1 H5 H H 0.000 -3.201 0.803 0.101
GP1 C6B C CH2 0.000 -3.850 -0.487 1.707
GP1 H61 H H 0.000 -4.240 -1.499 1.830
GP1 H62 H H 0.000 -4.580 0.232 2.085
GP1 O5B O OH1 0.000 -2.628 -0.355 2.436
GP1 HO5 H H 0.000 -2.793 -0.525 3.373
GP1 C4B C CH1 0.000 -4.901 -0.359 -0.556
GP1 H4 H H 0.000 -5.281 -1.386 -0.453
GP1 O4B O OH1 0.000 -5.866 0.561 -0.043
GP1 HO4 H H 0.000 -6.030 0.368 0.890
GP1 C3B C CH1 0.000 -4.636 -0.056 -2.034
GP1 H3 H H 0.000 -4.358 1.001 -2.149
GP1 O3B O OH1 0.000 -5.812 -0.329 -2.799
GP1 HO3 H H 0.000 -6.535 0.235 -2.491
GP1 C2B C CH1 0.000 -3.488 -0.947 -2.520
GP1 H2 H H 0.000 -3.807 -1.998 -2.505
GP1 N2B N NH2 0.000 -3.116 -0.566 -3.889
GP1 HN22 H H 0.000 -3.605 0.185 -4.362
GP1 HN21 H H 0.000 -2.368 -1.052 -4.369
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
GP1 O9B n/a P4B START
GP1 P4B O9B O1B .
GP1 O7B P4B . .
GP1 O8B P4B . .
GP1 O1B P4B C1B .
GP1 C1B O1B O6B .
GP1 H1 C1B . .
GP1 O6B C1B C5B .
GP1 C5B O6B C4B .
GP1 H5 C5B . .
GP1 C6B C5B O5B .
GP1 H61 C6B . .
GP1 H62 C6B . .
GP1 O5B C6B HO5 .
GP1 HO5 O5B . .
GP1 C4B C5B C3B .
GP1 H4 C4B . .
GP1 O4B C4B HO4 .
GP1 HO4 O4B . .
GP1 C3B C4B C2B .
GP1 H3 C3B . .
GP1 O3B C3B HO3 .
GP1 HO3 O3B . .
GP1 C2B C3B N2B .
GP1 H2 C2B . .
GP1 N2B C2B HN21 .
GP1 HN22 N2B . .
GP1 HN21 N2B . END
GP1 C1B C2B . 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
GP1 C1B C2B single 1.524 0.020
GP1 C1B O1B single 1.426 0.020
GP1 O6B C1B single 1.426 0.020
GP1 H1 C1B single 1.099 0.020
GP1 C2B C3B single 1.524 0.020
GP1 N2B C2B single 1.450 0.020
GP1 H2 C2B single 1.099 0.020
GP1 C3B C4B single 1.524 0.020
GP1 O3B C3B single 1.432 0.020
GP1 H3 C3B single 1.099 0.020
GP1 C4B C5B single 1.524 0.020
GP1 O4B C4B single 1.432 0.020
GP1 H4 C4B single 1.099 0.020
GP1 C6B C5B single 1.524 0.020
GP1 C5B O6B single 1.426 0.020
GP1 H5 C5B single 1.099 0.020
GP1 O5B C6B single 1.432 0.020
GP1 H61 C6B single 1.092 0.020
GP1 H62 C6B single 1.092 0.020
GP1 HN21 N2B single 1.010 0.020
GP1 HN22 N2B single 1.010 0.020
GP1 O1B P4B single 1.610 0.020
GP1 HO3 O3B single 0.967 0.020
GP1 HO4 O4B single 0.967 0.020
GP1 HO5 O5B single 0.967 0.020
GP1 O7B P4B deloc 1.510 0.020
GP1 O8B P4B deloc 1.510 0.020
GP1 P4B O9B deloc 1.510 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
GP1 O9B P4B O7B 119.900 3.000
GP1 O9B P4B O8B 119.900 3.000
GP1 O9B P4B O1B 108.200 3.000
GP1 O7B P4B O8B 119.900 3.000
GP1 O7B P4B O1B 108.200 3.000
GP1 O8B P4B O1B 108.200 3.000
GP1 P4B O1B C1B 120.500 3.000
GP1 O1B C1B H1 109.470 3.000
GP1 O1B C1B O6B 109.470 3.000
GP1 O1B C1B C2B 109.470 3.000
GP1 H1 C1B O6B 109.470 3.000
GP1 H1 C1B C2B 108.340 3.000
GP1 O6B C1B C2B 109.470 3.000
GP1 C1B O6B C5B 111.800 3.000
GP1 O6B C5B H5 109.470 3.000
GP1 O6B C5B C6B 109.470 3.000
GP1 O6B C5B C4B 109.470 3.000
GP1 H5 C5B C6B 108.340 3.000
GP1 H5 C5B C4B 108.340 3.000
GP1 C6B C5B C4B 111.000 3.000
GP1 C5B C6B H61 109.470 3.000
GP1 C5B C6B H62 109.470 3.000
GP1 C5B C6B O5B 109.470 3.000
GP1 H61 C6B H62 107.900 3.000
GP1 H61 C6B O5B 109.470 3.000
GP1 H62 C6B O5B 109.470 3.000
GP1 C6B O5B HO5 109.470 3.000
GP1 C5B C4B H4 108.340 3.000
GP1 C5B C4B O4B 109.470 3.000
GP1 C5B C4B C3B 111.000 3.000
GP1 H4 C4B O4B 109.470 3.000
GP1 H4 C4B C3B 108.340 3.000
GP1 O4B C4B C3B 109.470 3.000
GP1 C4B O4B HO4 109.470 3.000
GP1 C4B C3B H3 108.340 3.000
GP1 C4B C3B O3B 109.470 3.000
GP1 C4B C3B C2B 111.000 3.000
GP1 H3 C3B O3B 109.470 3.000
GP1 H3 C3B C2B 108.340 3.000
GP1 O3B C3B C2B 109.470 3.000
GP1 C3B O3B HO3 109.470 3.000
GP1 C3B C2B H2 108.340 3.000
GP1 C3B C2B N2B 109.470 3.000
GP1 C3B C2B C1B 111.000 3.000
GP1 H2 C2B N2B 109.470 3.000
GP1 H2 C2B C1B 108.340 3.000
GP1 N2B C2B C1B 109.470 3.000
GP1 C2B N2B HN22 120.000 3.000
GP1 C2B N2B HN21 120.000 3.000
GP1 HN22 N2B HN21 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
GP1 var_1 O9B P4B O1B C1B -60.040 20.000 1
GP1 var_2 P4B O1B C1B O6B 89.982 20.000 1
GP1 var_3 O1B C1B C2B C3B -60.000 20.000 3
GP1 var_4 O1B C1B O6B C5B 60.000 20.000 1
GP1 var_5 C1B O6B C5B C4B 60.000 20.000 1
GP1 var_6 O6B C5B C6B O5B 59.724 20.000 3
GP1 var_7 C5B C6B O5B HO5 -179.978 20.000 1
GP1 var_8 O6B C5B C4B C3B -60.000 20.000 3
GP1 var_9 C5B C4B O4B HO4 -60.399 20.000 1
GP1 var_10 C5B C4B C3B C2B 60.000 20.000 3
GP1 var_11 C4B C3B O3B HO3 60.762 20.000 1
GP1 var_12 C4B C3B C2B N2B 180.000 20.000 3
GP1 var_13 C3B C2B N2B HN21 179.866 20.000 1
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
GP1 chir_01 C1B C2B O1B O6B negativ
GP1 chir_02 C2B C1B C3B N2B negativ
GP1 chir_03 C3B C2B C4B O3B positiv
GP1 chir_04 C4B C3B C5B O4B negativ
GP1 chir_05 C5B C4B C6B O6B negativ
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
GP1 plan-1 N2B 0.020
GP1 plan-1 C2B 0.000
GP1 plan-1 HN21 0.000
GP1 plan-1 HN22 0.000
# ------------------------------------------------------
|
