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# Created using JLigand 1.0.31
# and
# dictionary 5.35 ( 10/03/2012 )
# libcheck 5.2.0 ( 12/12/2011 )
# refmac 5.7.26 ( 17/04/2012 )
#
# Authors: Andrey Lebedev, Paul Young, Alexei Vagin, Garib Murshudov
# E-mail: andrey.lebedev@stfc.ac.uk
#
global_
_lib_name mon_lib
_lib_version 5.35
_lib_update 10/03/2012
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
XHP XHP 2-amino-6-methylidene-6,7-dihydropte . 20 13 .
data_comp_XHP
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
XHP O4 O O 0.000 -0.918 -0.685 -2.757
XHP C4 C CR6 0.000 -0.143 -0.214 -1.898
XHP N3 N NR16 0.000 0.879 0.579 -2.262
XHP HN3 H H 0.000 1.021 0.782 -3.272
XHP C2 C CR6 0.000 1.702 1.145 -1.353
XHP N2 N NH2 0.000 2.704 1.948 -1.785
XHP HN2A H H 0.000 3.358 2.341 -1.123
XHP HN2 H H 0.000 2.837 2.108 -2.773
XHP C10 C CR66 0.000 -0.349 -0.491 -0.452
XHP N5 N NRD6 0.000 -1.364 -1.254 0.009
XHP C9 C CR66 0.000 0.542 0.219 0.491
XHP N1 N NRD6 0.000 1.574 0.926 -0.017
XHP N8 N NRD6 0.000 0.490 -0.095 1.798
XHP C7 C CH2 0.000 -0.626 -0.841 2.382
XHP H7 H H 0.000 -1.209 -0.171 3.016
XHP H5 H H 0.000 -0.231 -1.634 3.019
XHP C6 C CR6 0.000 -1.545 -1.457 1.339
XHP C6A C C2 0.000 -2.613 -2.381 1.774
XHP H6AA H H 0.000 -2.809 -2.529 2.822
XHP H6A H H 0.000 -3.299 -2.780 1.045
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
XHP O4 C4 double 1.250 0.020
XHP C4 N3 single 1.337 0.020
XHP C4 C10 single 1.490 0.020
XHP N3 HN3 single 1.040 0.020
XHP N3 C2 single 1.337 0.020
XHP C2 N2 single 1.355 0.020
XHP C2 N1 double 1.350 0.020
XHP N2 HN2A single 1.010 0.020
XHP N2 HN2 single 1.010 0.020
XHP C10 N5 double 1.350 0.020
XHP C10 C9 single 1.490 0.020
XHP N5 C6 single 1.350 0.020
XHP C9 N1 single 1.350 0.020
XHP C9 N8 double 1.350 0.020
XHP N8 C7 single 1.462 0.020
XHP C7 H7 single 1.092 0.020
XHP C7 H5 single 1.092 0.020
XHP C7 C6 single 1.511 0.020
XHP C6 C6A double 1.480 0.020
XHP C6A H6AA single 1.077 0.020
XHP C6A H6A single 1.077 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
XHP O4 C4 N3 120.000 3.000
XHP O4 C4 C10 120.000 3.000
XHP C4 N3 HN3 120.000 3.000
XHP C4 N3 C2 120.000 3.000
XHP C4 C10 N5 120.000 3.000
XHP C4 C10 C9 120.000 3.000
XHP N3 C4 C10 120.000 3.000
XHP N3 C2 N2 120.000 3.000
XHP N3 C2 N1 120.000 3.000
XHP HN3 N3 C2 120.000 3.000
XHP C2 N2 HN2A 120.000 3.000
XHP C2 N2 HN2 120.000 3.000
XHP C2 N1 C9 120.000 3.000
XHP N2 C2 N1 120.000 3.000
XHP HN2A N2 HN2 120.000 3.000
XHP C10 N5 C6 120.000 3.000
XHP C10 C9 N1 120.000 3.000
XHP C10 C9 N8 120.000 3.000
XHP N5 C10 C9 120.000 3.000
XHP N5 C6 C7 120.000 3.000
XHP N5 C6 C6A 120.000 3.000
XHP C9 N8 C7 120.000 3.000
XHP N1 C9 N8 120.000 3.000
XHP N8 C7 H7 109.500 3.000
XHP N8 C7 H5 109.500 3.000
XHP N8 C7 C6 109.500 3.000
XHP C7 C6 C6A 120.000 3.000
XHP H7 C7 H5 107.900 3.000
XHP H7 C7 C6 109.470 3.000
XHP H5 C7 C6 109.470 3.000
XHP C6 C6A H6AA 120.000 3.000
XHP C6 C6A H6A 120.000 3.000
XHP H6AA C6A H6A 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
XHP CONST_1 O4 C4 N3 C2 0.000 0.000 0
XHP CONST_2 O4 C4 C10 C9 180.000 0.000 0
XHP CONST_8 C4 N3 C2 N1 0.000 0.000 0
XHP CONST_3 C4 C10 N5 C6 180.000 0.000 0
XHP CONST_4 C4 C10 C9 N8 180.000 0.000 0
XHP CONST_6 N3 C2 N1 C9 0.000 0.000 0
XHP CONST_5 C2 N1 C9 C10 180.000 0.000 0
XHP CONST_7 HN2A N2 C2 N1 180.000 0.000 0
XHP CONST_12 C10 N5 C6 C7 0.000 0.000 0
XHP CONST_9 C10 C9 N8 C7 180.000 0.000 0
XHP CONST_10 C9 N8 C7 C6 180.000 0.000 0
XHP CONST_11 N8 C7 C6 C6A 0.000 0.000 0
XHP CONST_13 C7 C6 C6A H6AA 180.000 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
XHP plan-2 C2 0.020
XHP plan-2 N2 0.020
XHP plan-2 HN2A 0.020
XHP plan-2 HN2 0.020
XHP plan-1 O4 0.020
XHP plan-1 C4 0.020
XHP plan-1 N3 0.020
XHP plan-1 HN3 0.020
XHP plan-1 C2 0.020
XHP plan-1 N2 0.020
XHP plan-1 HN2A 0.020
XHP plan-1 HN2 0.020
XHP plan-1 C10 0.020
XHP plan-1 N5 0.020
XHP plan-1 C9 0.020
XHP plan-1 N1 0.020
XHP plan-1 N8 0.020
XHP plan-1 C7 0.020
XHP plan-1 C6 0.020
XHP plan-1 C6A 0.020
XHP plan-1 H6AA 0.020
XHP plan-1 H6A 0.020
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