# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Nov 11 16:33:44 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
#
# Restraints Editor Exclusively Ligands (REEL)
#   - a module of PHENIX
#   - file written: Wed Nov 11 16:47:32 2020
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
BH4 BH4 '(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one' ligand 32 17 . 
2020-11-11 2020-11-11
;
CIF prepared directly in eLBOW
;
#
data_comp_BH4
#
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
BH4         N1     N   N     0     .         -1.2070    0.5640   -2.2160
BH4         C2     C   CR6   0     .         -0.2130    0.6360   -3.0750
BH4         N8     N   NH1   0     .         -2.1120   -0.1250   -0.1420
BH4         C7     C   CH2   0     .         -2.0610   -1.1130    0.9440
BH4         C6     C   CH1   0     .         -0.6620   -1.0660    1.5750
BH4         N5     N   NH1   0     .          0.3260   -1.3060    0.5120
BH4         C4     C   CR6   0     .          1.2110   -0.5620   -1.6410
BH4         N3     N   NR16  0     .          1.0000    0.0820   -2.8090
BH4         C10    C   CR6   0     .         -1.0590   -0.0590   -1.0410
BH4         C9     C   CR6   0     .          0.1580   -0.6420   -0.7230
BH4         C17    C   CH3   0     .          1.2170    1.7280    3.4410
BH4         O16    O   OH1   0     .          1.9510    0.1190    1.7930
BH4         C15    C   CH1   0     .          0.9780    0.3530    2.8140
BH4         N11    N   NH2   0     .         -0.4060    1.2850   -4.2690
BH4         O12    O   OC    0     .          2.2970   -1.0640   -1.3920
BH4         C13    C   CH1   0     .         -0.4230    0.3080    2.2020
BH4         O14    O   OH1   0     .         -1.3960    0.5420    3.2230
BH4         HN8    H   HNH1  0     .         -2.8720    0.4710   -0.2290
BH4         H71    H   HCH2  0     .         -2.2510   -2.1090    0.5450
BH4         H72    H   HCH2  0     .         -2.8110   -0.8700    1.6970
BH4         H6     H   HCH1  0     .         -0.5760   -1.8390    2.3390
BH4         HN5    H   HNH1  0     .          1.0740   -1.9070    0.6550
BH4         HN3    H   HNR6  0     .          1.7170    0.1510   -3.4600
BH4        H171    H   HCH3  0     .          2.2160    1.7600    3.8760
BH4        H172    H   HCH3  0     .          1.1300    2.4970    2.6730
BH4        H173    H   HCH3  0     .          0.4750    1.9060    4.2190
BH4         H16    H   HOH1  0     .          1.8400    0.8200    1.1360
BH4         H15    H   HCH1  0     .          1.0650   -0.4150    3.5810
BH4        H111    H   HNH2  0     .         -1.2670    1.6830   -4.4710
BH4        H112    H   HNH2  0     .          0.3180    1.3450   -4.9110
BH4         H13    H   HCH1  0     .         -0.5090    1.0770    1.4350
BH4         H14    H   HOH1  0     .         -1.2850   -0.1580    3.8800
#
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
BH4   N1      C2    aromatic      1.330 0.02   1.33
BH4   N1      C10   aromatic      1.355 0.01   1.355
BH4   C2      N3    aromatic      1.368 0.015   1.368
BH4   C2      N11   single        1.335 0.012   1.335
BH4   N8      C7    single        1.460 0.014   1.46
BH4   N8      C10   single        1.350 0.01   1.35
BH4   N8      HN8   single        0.860 0.01   1.02
BH4   C7      C6    single        1.521 0.01   1.521
BH4   C7      H71   single        0.970 0.01   1.09
BH4   C7      H72   single        0.970 0.01   1.09
BH4   C6      N5    single        1.465 0.01   1.465
BH4   C6      C13   single        1.531 0.01   1.531
BH4   C6      H6    single        0.970 0.01   1.09
BH4   N5      C9    single        1.368 0.01   1.368
BH4   N5      HN5   single        0.860 0.024   1.02
BH4   C4      N3    aromatic      1.382 0.024   1.382
BH4   C4      C9    aromatic      1.422 0.012   1.422
BH4   C4      O12   double        1.230 0.03   1.23
BH4   N3      HN3   single        0.860 0.014   1.02
BH4   C10     C9    aromatic      1.381 0.014   1.381
BH4   C17     C15   single        1.514 0.016   1.514
BH4   C17    H171   single        0.970 0.01   1.09
BH4   C17    H172   single        0.970 0.01   1.09
BH4   C17    H173   single        0.970 0.01   1.09
BH4   O16     C15   single        1.428 0.01   1.428
BH4   O16     H16   single        0.850 0.012   0.98
BH4   C15     C13   single        1.527 0.012   1.527
BH4   C15     H15   single        0.970 0.01   1.09
BH4   N11    H111   single        0.860 0.01   1.02
BH4   N11    H112   single        0.860 0.01   1.02
BH4   C13     O14   single        1.423 0.01   1.423
BH4   C13     H13   single        0.970 0.012   1.09
BH4   O14     H14   single        0.850 0.012   0.98
#
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
BH4   C10     N1      C2          113.36 1.65
BH4   N11     C2      N3          117.06 1.0
BH4   N11     C2      N1          119.68 1.0
BH4   N3      C2      N1          123.14 1.0
BH4   HN8     N8      C10         120.53 3.0
BH4   HN8     N8      C7          120.46 3.0
BH4   C10     N8      C7          119.02 3.0
BH4   H72     C7      H71         109.68 3.0
BH4   H72     C7      C6          109.64 3.0
BH4   H71     C7      C6          109.71 3.0
BH4   H72     C7      N8          109.68 3.0
BH4   H71     C7      N8          109.75 3.0
BH4   C6      C7      N8          113.25 1.0
BH4   H6      C6      C13         109.72 3.0
BH4   H6      C6      N5          109.74 3.0
BH4   C13     C6      N5          109.75 3.0
BH4   H6      C6      C7          109.76 3.0
BH4   C13     C6      C7          109.78 3.0
BH4   N5      C6      C7          108.06 3.0
BH4   HN5     N5      C9          120.79 3.0
BH4   HN5     N5      C6          120.83 3.0
BH4   C9      N5      C6          118.38 3.0
BH4   O12     C4      C9          126.78 2.341
BH4   O12     C4      N3          120.30 1.378
BH4   C9      C4      N3          112.85 2.321
BH4   HN3     N3      C4          117.42 3.0
BH4   HN3     N3      C2          117.42 3.0
BH4   C4      N3      C2          125.17 1.003
BH4   C9      C10     N8          119.87 3.0
BH4   C9      C10     N1          123.27 1.0
BH4   N8      C10     N1          116.27 1.999
BH4   C10     C9      C4          118.57 1.0
BH4   C10     C9      N5          119.78 1.0
BH4   C4      C9      N5          120.48 1.067
BH4  H173     C17    H172         109.47 3.0
BH4  H173     C17    H171         109.53 3.0
BH4  H172     C17    H171         109.48 3.0
BH4  H173     C17     C15         109.45 3.0
BH4  H172     C17     C15         109.43 3.0
BH4  H171     C17     C15         109.46 3.0
BH4   H16     O16     C15         106.76 3.0
BH4   H15     C15     C13         125.15 3.0
BH4   H15     C15     O16         125.15 3.0
BH4   C13     C15     O16         109.69 1.187
BH4   H15     C15     C17         125.15 3.0
BH4   C13     C15     C17         111.83 1.011
BH4   O16     C15     C17         109.80 2.056
BH4  H112     N11    H111         119.98 3.0
BH4  H112     N11     C2          120.02 3.0
BH4  H111     N11     C2          120.00 3.0
BH4   H13     C13     O14         125.51 3.0
BH4   H13     C13     C15         125.51 3.0
BH4   O14     C13     C15         108.98 1.69
BH4   H13     C13     C6          125.51 3.0
BH4   O14     C13     C6          109.98 2.531
BH4   C15     C13     C6          109.49 3.0
BH4   H14     O14     C13         106.78 3.0
#
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
BH4 CONST_01   C4      N3      C2      N1            0.00   0.0 0
BH4 CONST_02   C4      C9      C10     N1            0.00   0.0 0
BH4 CONST_03   C9      C10     N1      C2            0.00   0.0 0
BH4 CONST_04   C9      C4      N3      C2            0.00   0.0 0
BH4 CONST_05   C10     N1      C2      N3            0.00   0.0 0
BH4 CONST_06   C10     C9      C4      N3            0.00   0.0 0
BH4 CONST_07   O12     C4      N3      C2          180.00   0.0 0
BH4 CONST_08   O12     C4      C9      N5            0.00   0.0 0
BH4 CONST_09   N11     C2      N3      C4          180.00   0.0 0
BH4 CONST_10   N11     C2      N1      C10         180.00   0.0 0
BH4 CONST_11   O12     C4      C9      C10         180.00   0.0 0
BH4 CONST_12   HN3     N3      C2      N1          180.00   0.0 0
BH4 CONST_13  H111     N11     C2      N1            0.00   0.0 0
BH4 CONST_14  H112     N11     C2      N1          180.00   0.0 0
BH4   Var_01   C7      N8      C10     N1          162.82  30.0 1
BH4   Var_02   C10     N8      C7      C6           45.69  30.0 1
BH4   Var_03   C4      C9      N5      C6          164.10  30.0 1
#
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
BH4 plan-1    C2  0.020
BH4 plan-1    N11 0.020
BH4 plan-1   H111 0.020
BH4 plan-1   H112 0.020
BH4 plan-2    N1  0.020
BH4 plan-2    C2  0.020
BH4 plan-2    N8  0.020
BH4 plan-2    N5  0.020
BH4 plan-2    C4  0.020
BH4 plan-2    N3  0.020
BH4 plan-2    C10 0.020
BH4 plan-2    C9  0.020
BH4 plan-2    N11 0.020
BH4 plan-2    O12 0.020
BH4 plan-2    HN3 0.020
#
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
BH4 chir_01   C6      C7      N5      C13   negativ
BH4 chir_02   C15     O16     C13     C17   positiv
BH4 chir_03   C13     O14     C15     C6    negativ
#
