# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Oct 20 16:08:29 2020
#
#   Inital geometry file: a 78 line input string
#   Ligand name: (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one
#   CSD Mogul values: True
#   Random seed: 3628800
#   SMILES string: C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
H4B        H4B '(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one' ligand 32 17 .
2020-10-20 2020-10-20
;
CIF prepared directly in eLBOW
;
#
data_comp_H4B
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
H4B         N1     N   N      0    .      -1.2070    0.5640   -2.2160
H4B         C2     C   CR6    0    .      -0.2130    0.6360   -3.0750
H4B         N2     N   NH2    0    .      -0.4060    1.2850   -4.2690
H4B         N3     N   NR16   0    .       1.0000    0.0820   -2.8090
H4B         C4     C   CR6    0    .       1.2110   -0.5620   -1.6410
H4B         O4     O   OC     0    .       2.2970   -1.0640   -1.3920
H4B         C4A    C   CR6    0    .       0.1580   -0.6420   -0.7230
H4B         C8A    C   CR6    0    .      -1.0590   -0.0590   -1.0410
H4B         N5     N   NH1    0    .       0.3260   -1.3060    0.5120
H4B         N8     N   NH1    0    .      -2.1120   -0.1250   -0.1420
H4B         C6     C   CH1    0    .      -0.6620   -1.0660    1.5750
H4B         C7     C   CH2    0    .      -2.0610   -1.1130    0.9440
H4B         C9     C   CH1    0    .      -0.4230    0.3080    2.2020
H4B         O9     O   OH1    0    .      -1.3960    0.5420    3.2230
H4B         C10    C   CH1    0    .       0.9780    0.3530    2.8140
H4B         C11    C   CH3    0    .       1.2170    1.7280    3.4410
H4B         O10    O   OH1    0    .       1.9510    0.1190    1.7930
H4B        HN21    H   HNH2   0    .      -1.2670    1.6830   -4.4710
H4B        HN22    H   HNH2   0    .       0.3180    1.3450   -4.9110
H4B         HN3    H   HNR6   0    .       1.7170    0.1510   -3.4600
H4B         HN5    H   HNH1   0    .       1.0740   -1.9070    0.6550
H4B         HN8    H   HNH1   0    .      -2.8720    0.4710   -0.2290
H4B         H6     H   HCH1   0    .      -0.5760   -1.8390    2.3390
H4B         H71    H   HCH2   0    .      -2.2510   -2.1090    0.5450
H4B         H72    H   HCH2   0    .      -2.8110   -0.8700    1.6970
H4B         H9     H   HCH1   0    .      -0.5090    1.0770    1.4350
H4B         HO9    H   HOH1   0    .      -1.2850   -0.1580    3.8800
H4B         H10    H   HCH1   0    .       1.0650   -0.4150    3.5810
H4B        H111    H   HCH3   0    .       2.2160    1.7600    3.8760
H4B        H112    H   HCH3   0    .       1.1300    2.4970    2.6730
H4B        H113    H   HCH3   0    .       0.4750    1.9060    4.2190
H4B         HO0    H   HOH1   0    .       1.8400    0.8200    1.1360
#
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
_chem_comp_bond.value_dist_neutron
H4B   N1      C2    aromatic      1.330 0.020     1.330
H4B   N1      C8A   aromatic      1.355 0.010     1.355
H4B   C2      N2    single        1.335 0.015     1.335
H4B   C2      N3    aromatic      1.368 0.014     1.368
H4B   N2     HN21   single        0.860 0.012     1.020
H4B   N2     HN22   single        0.860 0.012     1.020
H4B   N3      C4    aromatic      1.382 0.012     1.382
H4B   N3      HN3   single        0.860 0.012     1.020
H4B   C4      O4    double        1.230 0.012     1.230
H4B   C4      C4A   aromatic      1.422 0.014     1.422
H4B   C4A     C8A   aromatic      1.381 0.030     1.381
H4B   C4A     N5    single        1.368 0.016     1.368
H4B   C8A     N8    single        1.350 0.024     1.350
H4B   N5      C6    single        1.465 0.010     1.465
H4B   N5      HN5   single        0.860 0.010     1.020
H4B   N8      C7    single        1.460 0.010     1.460
H4B   N8      HN8   single        0.860 0.010     1.020
H4B   C6      C7    single        1.521 0.010     1.521
H4B   C6      C9    single        1.531 0.010     1.531
H4B   C6      H6    single        0.970 0.010     1.090
H4B   C7      H71   single        0.970 0.010     1.090
H4B   C7      H72   single        0.970 0.010     1.090
H4B   C9      O9    single        1.423 0.010     1.423
H4B   C9      C10   single        1.527 0.012     1.527
H4B   C9      H9    single        0.970 0.010     1.090
H4B   O9      HO9   single        0.850 0.010     0.980
H4B   C10     C11   single        1.514 0.010     1.514
H4B   C10     O10   single        1.428 0.010     1.428
H4B   C10     H10   single        0.970 0.012     1.090
H4B   C11    H111   single        0.970 0.012     1.090
H4B   C11    H112   single        0.970 0.012     1.090
H4B   C11    H113   single        0.970 0.012     1.090
H4B   O10     HO0   single        0.850 0.012     0.980
#
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
H4B   C8A     N1      C2          113.36 1.650
H4B   N3      C2      N2          117.06 1.000
H4B   N3      C2      N1          123.14 1.000
H4B   N2      C2      N1          119.68 1.000
H4B  HN22     N2     HN21         119.98 3.000
H4B  HN22     N2      C2          120.02 3.000
H4B  HN21     N2      C2          120.00 3.000
H4B   HN3     N3      C4          117.42 3.000
H4B   HN3     N3      C2          117.42 3.000
H4B   C4      N3      C2          125.17 1.003
H4B   C4A     C4      O4          126.78 2.341
H4B   C4A     C4      N3          112.85 2.321
H4B   O4      C4      N3          120.30 1.378
H4B   N5      C4A     C8A         119.78 1.000
H4B   N5      C4A     C4          120.48 1.067
H4B   C8A     C4A     C4          118.57 1.000
H4B   N8      C8A     C4A         119.87 3.000
H4B   N8      C8A     N1          116.27 1.999
H4B   C4A     C8A     N1          123.27 1.000
H4B   HN5     N5      C6          120.83 3.000
H4B   HN5     N5      C4A         120.79 3.000
H4B   C6      N5      C4A         118.38 3.000
H4B   HN8     N8      C7          120.46 3.000
H4B   HN8     N8      C8A         120.53 3.000
H4B   C7      N8      C8A         119.02 3.000
H4B   H6      C6      C9          109.72 3.000
H4B   H6      C6      C7          109.76 3.000
H4B   C9      C6      C7          109.78 3.000
H4B   H6      C6      N5          109.74 3.000
H4B   C9      C6      N5          109.75 3.000
H4B   C7      C6      N5          108.06 3.000
H4B   H72     C7      H71         109.68 3.000
H4B   H72     C7      C6          109.64 3.000
H4B   H71     C7      C6          109.71 3.000
H4B   H72     C7      N8          109.68 3.000
H4B   H71     C7      N8          109.75 3.000
H4B   C6      C7      N8          113.25 1.000
H4B   H9      C9      C10         125.51 3.000
H4B   H9      C9      O9          125.51 3.000
H4B   C10     C9      O9          108.98 1.690
H4B   H9      C9      C6          125.51 3.000
H4B   C10     C9      C6          109.49 3.000
H4B   O9      C9      C6          109.98 2.531
H4B   HO9     O9      C9          106.78 3.000
H4B   H10     C10     O10         125.10 3.000
H4B   H10     C10     C11         125.10 3.000
H4B   O10     C10     C11         109.80 2.056
H4B   H10     C10     C9          125.10 3.000
H4B   O10     C10     C9          109.69 1.187
H4B   C11     C10     C9          111.83 1.011
H4B  H113     C11    H112         109.47 3.000
H4B  H113     C11    H111         109.53 3.000
H4B  H112     C11    H111         109.48 3.000
H4B  H113     C11     C10         109.45 3.000
H4B  H112     C11     C10         109.43 3.000
H4B  H111     C11     C10         109.46 3.000
H4B   HO0     O10     C10         106.76 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
H4B CONST_01       C4      N3      C2      N1           -0.01   0.0 0
H4B CONST_02       C4      C4A     C8A     N1            0.19   0.0 0
H4B CONST_03       C4A     C8A     N1      C2           -0.20   0.0 0
H4B CONST_04       C4A     C4      N3      C2            0.00   0.0 0
H4B CONST_05       C8A     N1      C2      N3            0.11   0.0 0
H4B CONST_06       C8A     C4A     C4      N3           -0.09   0.0 0
H4B CONST_07       O4      C4      N3      C2          179.97   0.0 0
H4B CONST_08       C8A     N1      C2      N2         -179.95   0.0 0
H4B CONST_09       C4      N3      C2      N2         -179.94   0.0 0
H4B CONST_10       C8A     C4A     C4      O4          179.94   0.0 0
H4B CONST_11       N5      C4A     C4      O4           -0.06   0.0 0
H4B CONST_12       HN3     N3      C2      N1         -179.90   0.0 0
H4B CONST_13      HN21     N2      C2      N1           -0.03   0.0 0
H4B CONST_14      HN22     N2      C2      N1         -179.98   0.0 0
H4B Var_01         C7      N8      C8A     N1          162.82  30.0 1
H4B Var_02         C6      N5      C4A     C4          164.10  30.0 1
H4B Var_03         C6      C7      N8      C8A          45.69  30.0 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
H4B chir_01   C6      N5      C7      C9    positiv
H4B chir_02   C9      O9      C6      C10   positiv
H4B chir_03   C10     O10     C9      C11   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
H4B plan-1     C2 0.020
H4B plan-1     N2 0.020
H4B plan-1   HN21 0.020
H4B plan-1   HN22 0.020
H4B plan-2     N1 0.020
H4B plan-2     C2 0.020
H4B plan-2     N2 0.020
H4B plan-2     N3 0.020
H4B plan-2     C4 0.020
H4B plan-2     O4 0.020
H4B plan-2    C4A 0.020
H4B plan-2    C8A 0.020
H4B plan-2     N5 0.020
H4B plan-2     N8 0.020
H4B plan-2    HN3 0.020
