# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 14:47:37 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: N-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC3=C1C(=O)NC(=N3)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
 C2F  C2F  'N-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid'  ligand  56  33  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_C2F
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
 C2F  N1    N  N      0  -0.528   1.9860  -0.2852   5.2126
 C2F  C2    C  CR6    0   0.673   2.2288   0.9944   5.1311
 C2F  NA2   N  NH2    0  -0.828   3.4847   1.4491   5.2916
 C2F  N3    N  NR16   0  -0.716   1.2544   1.9102   4.9258
 C2F  C4    C  CR6    0   0.508  -0.0974   1.5834   4.7685
 C2F  O4    O  OC     0  -0.510  -0.9071   2.4792   4.5416
 C2F  C4A   C  CR6    0  -0.064  -0.3673   0.2015   4.9132
 C2F  N5    N  NT     0  -0.477  -1.6917  -0.2718   4.7580
 C2F  C6    C  CH1    0  -0.200  -1.7180  -1.6097   4.1933
 C2F  C7    C  CH2    0  -0.271  -0.8437  -2.5672   5.0072
 C2F  N8    N  NH1    0  -0.655   0.4740  -1.9999   5.1631
 C2F  C8A   C  CR6    0   0.512   0.6923  -0.6747   5.1120
 C2F  C9    C  CH2    0  -0.261  -1.2865  -1.5683   2.7257
 C2F  N10   N  NH1    0  -0.681  -1.9644  -0.4811   2.0646
 C2F  C11   C  CH3    0  -0.528  -2.5312  -0.0976   5.9296
 C2F  C12   C  CR6    0  -0.082  -1.0427   0.7547  -1.8364
 C2F  C13   C  CR16   0  -0.261  -1.7781   1.5630  -0.9638
 C2F  C14   C  CR16   0  -0.341  -2.0853   1.1507   0.3133
 C2F  C15   C  CR6    0   0.372  -1.6516  -0.0984   0.7948
 C2F  C16   C  CR16   0  -0.338  -0.9119  -0.9121  -0.0768
 C2F  C17   C  CR16   0  -0.284  -0.6194  -0.4853  -1.3606
 C2F  O     O  O      0  -0.513  -0.7875   2.4833  -3.4327
 C2F  N     N  NH1    0  -0.641  -0.2644   0.3938  -4.0913
 C2F  CA    C  CH1    0  -0.183   0.0405   0.7673  -5.4530
 C2F  CB    C  CH2    0  -0.445   0.9132  -0.3097  -6.1001
 C2F  CG    C  CH2    0  -0.575   2.2429  -0.5178  -5.3935
 C2F  CD    C  C      0   0.412   3.1995  -1.5285  -6.0507
 C2F  OE1   O  O      0  -0.609   2.8500  -2.0526  -7.1266
 C2F  OE2   O  OC    -1  -0.634   4.2691  -1.7401  -5.4399
 C2F  CT    C  C      0   0.409  -1.2272   1.0216  -6.3056
 C2F  O1    O  O      0  -0.621  -1.0287   1.6206  -7.3825
 C2F  O2    O  OC    -1  -0.603  -2.3112   0.5911  -5.8753
 C2F  HN21  H  HNH2   0   0.406   4.2228   0.7659   5.2726
 C2F  HN22  H  HNH2   0   0.409   3.7342   2.3716   4.9769
 C2F  HN3   H  HNR6   0   0.415   1.4918   2.8910   4.8597
 C2F  H6    H  HCH1   0   0.269  -2.7491  -1.9685   4.2376
 C2F  H71   H  HCH2   0   0.247  -1.3146  -2.7449   5.9798
 C2F  H72   H  HCH2   0   0.258  -0.7589  -3.5365   4.5135
 C2F  HN8   H  HNH1   0   0.392   1.2735  -2.6052   5.2437
 C2F  H91   H  HCH2   0   0.228  -0.1958  -1.4699   2.6424
 C2F  H92   H  HCH2   0   0.247  -1.5501  -2.5256   2.2673
 C2F  HN1   H  HNH1   0   0.381  -2.1996   0.2647   2.7090
 C2F  H111  H  HCH3   0   0.245  -2.5349   0.9524   6.2183
 C2F  H112  H  HCH3   0   0.232  -3.5572  -0.3830   5.6917
 C2F  H113  H  HCH3   0   0.204  -2.2053  -0.6842   6.7987
 C2F  H13   H  HCR6   0   0.249  -2.1157   2.5365  -1.2944
 C2F  H14   H  HCR6   0   0.256  -2.6634   1.7982   0.9624
 C2F  H16   H  HCR6   0   0.267  -0.5461  -1.8769   0.2480
 C2F  H17   H  HCR6   0   0.245  -0.0154  -1.1407  -1.9764
 C2F  HN    H  HNH1   0   0.387  -0.4357  -0.5836  -3.9210
 C2F  HA    H  HCH1   0   0.223   0.6179   1.6957  -5.4229
 C2F  HB1   H  HCH2   0   0.209   0.3547  -1.2514  -6.1428
 C2F  HB2   H  HCH2   0   0.225   1.0882  -0.0160  -7.1352
 C2F  HG1   H  HCH2   0   0.219   2.7661   0.4431  -5.3157
 C2F  HG2   H  HCH2   0   0.218   2.0820  -0.8319  -4.3572
 C2F  C     C  C      0   0.537  -0.7036   1.2826  -3.1856

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
 C2F  N1   C2    aromatic  1.305  0.020  1.305
 C2F  N1   C8A   aromatic  1.355  0.020  1.355
 C2F  C2   NA2   single    1.345  0.020  1.345
 C2F  C2   N3    aromatic  1.353  0.020  1.353
 C2F  NA2  HN21  single    0.890  0.020  1.040
 C2F  NA2  HN22  single    0.890  0.020  1.040
 C2F  N3   C4    aromatic  1.400  0.020  1.400
 C2F  N3   HN3   single    0.860  0.020  1.020
 C2F  C4   O4    double    1.229  0.020  1.229
 C2F  C4   C4A   aromatic  1.415  0.020  1.415
 C2F  C4A  N5    single    1.415  0.020  1.415
 C2F  C4A  C8A   aromatic  1.389  0.020  1.389
 C2F  N5   C6    single    1.452  0.020  1.452
 C2F  N5   C11   single    1.452  0.020  1.452
 C2F  C6   C7    single    1.531  0.020  1.531
 C2F  C6   C9    single    1.530  0.020  1.530
 C2F  C6   H6    single    0.970  0.020  1.090
 C2F  C7   N8    single    1.443  0.020  1.443
 C2F  C7   H71   single    0.970  0.020  1.090
 C2F  C7   H72   single    0.970  0.020  1.090
 C2F  N8   C8A   single    1.344  0.020  1.344
 C2F  N8   HN8   single    0.860  0.020  1.020
 C2F  C9   N10   single    1.442  0.020  1.442
 C2F  C9   H91   single    0.970  0.020  1.090
 C2F  C9   H92   single    0.970  0.020  1.090
 C2F  N10  C15   single    1.363  0.020  1.363
 C2F  N10  HN1   single    0.890  0.020  1.040
 C2F  C11  H111  single    0.970  0.020  1.090
 C2F  C11  H112  single    0.970  0.020  1.090
 C2F  C11  H113  single    0.970  0.020  1.090
 C2F  C12  C13   aromatic  1.398  0.020  1.398
 C2F  C12  C17   aromatic  1.394  0.020  1.394
 C2F  C12  C     single    1.488  0.020  1.488
 C2F  C13  C14   aromatic  1.377  0.020  1.377
 C2F  C13  H13   single    0.930  0.020  1.080
 C2F  C14  C15   aromatic  1.407  0.020  1.407
 C2F  C14  H14   single    0.930  0.020  1.080
 C2F  C15  C16   aromatic  1.403  0.020  1.403
 C2F  C16  C17   aromatic  1.384  0.020  1.384
 C2F  C16  H16   single    0.930  0.020  1.080
 C2F  C17  H17   single    0.930  0.020  1.080
 C2F  C    O     double    1.229  0.020  1.229
 C2F  C    N     single    1.343  0.020  1.343
 C2F  N    CA    single    1.445  0.020  1.445
 C2F  N    HN    single    0.890  0.020  1.040
 C2F  CA   CB    single    1.530  0.020  1.530
 C2F  CA   CT    single    1.549  0.020  1.549
 C2F  CA   HA    single    0.970  0.020  1.090
 C2F  CB   CG    single    1.520  0.020  1.520
 C2F  CB   HB1   single    0.970  0.020  1.090
 C2F  CB   HB2   single    0.970  0.020  1.090
 C2F  CG   CD    single    1.539  0.020  1.539
 C2F  CG   HG1   single    0.970  0.020  1.090
 C2F  CG   HG2   single    0.970  0.020  1.090
 C2F  CD   OE1   deloc     1.247  0.020  1.247
 C2F  CD   OE2   deloc     1.250  0.020  1.250
 C2F  CT   O1    deloc     1.248  0.020  1.248
 C2F  CT   O2    deloc     1.243  0.020  1.243

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
 C2F  C8A   N1   C2    117.07  3.000
 C2F  N3    C2   NA2   117.50  3.000
 C2F  N3    C2   N1    122.63  3.000
 C2F  NA2   C2   N1    119.85  3.000
 C2F  HN22  NA2  HN21  115.77  3.000
 C2F  HN22  NA2  C2    120.28  3.000
 C2F  HN21  NA2  C2    116.95  3.000
 C2F  HN3   N3   C4    116.48  3.000
 C2F  HN3   N3   C2    119.82  3.000
 C2F  C4    N3   C2    123.69  3.000
 C2F  C4A   C4   O4    127.23  3.000
 C2F  C4A   C4   N3    113.62  3.000
 C2F  O4    C4   N3    119.15  3.000
 C2F  C8A   C4A  N5    121.24  3.000
 C2F  C8A   C4A  C4    119.01  3.000
 C2F  N5    C4A  C4    119.59  3.000
 C2F  C11   N5   C6    114.44  3.000
 C2F  C11   N5   C4A   114.37  3.000
 C2F  C6    N5   C4A   111.57  3.000
 C2F  H6    C6   C9    108.30  3.000
 C2F  H6    C6   C7    108.18  3.000
 C2F  C9    C6   C7    111.45  3.000
 C2F  H6    C6   N5    107.69  3.000
 C2F  C9    C6   N5    110.04  3.000
 C2F  C7    C6   N5    111.04  3.000
 C2F  H72   C7   H71   106.93  3.000
 C2F  H72   C7   N8    109.10  3.000
 C2F  H71   C7   N8    111.13  3.000
 C2F  H72   C7   C6    111.07  3.000
 C2F  H71   C7   C6    109.15  3.000
 C2F  N8    C7   C6    109.45  3.000
 C2F  HN8   N8   C8A   117.86  3.000
 C2F  HN8   N8   C7    119.85  3.000
 C2F  C8A   N8   C7    122.13  3.000
 C2F  N8    C8A  C4A   120.23  3.000
 C2F  N8    C8A  N1    115.83  3.000
 C2F  C4A   C8A  N1    123.89  3.000
 C2F  H92   C9   H91   106.62  3.000
 C2F  H92   C9   N10   110.77  3.000
 C2F  H91   C9   N10   111.39  3.000
 C2F  H92   C9   C6    108.07  3.000
 C2F  H91   C9   C6    110.80  3.000
 C2F  N10   C9   C6    109.12  3.000
 C2F  HN1   N10  C15   116.05  3.000
 C2F  HN1   N10  C9    111.87  3.000
 C2F  C15   N10  C9    122.08  3.000
 C2F  H113  C11  H112  108.18  3.000
 C2F  H113  C11  H111  107.84  3.000
 C2F  H112  C11  H111  107.86  3.000
 C2F  H113  C11  N5    113.77  3.000
 C2F  H112  C11  N5    109.66  3.000
 C2F  H111  C11  N5    109.36  3.000
 C2F  C     C12  C17   123.77  3.000
 C2F  C     C12  C13   118.73  3.000
 C2F  C17   C12  C13   117.44  3.000
 C2F  H13   C13  C14   118.89  3.000
 C2F  H13   C13  C12   119.57  3.000
 C2F  C14   C13  C12   121.54  3.000
 C2F  H14   C14  C15   119.32  3.000
 C2F  H14   C14  C13   119.72  3.000
 C2F  C15   C14  C13   120.96  3.000
 C2F  C16   C15  C14   117.69  3.000
 C2F  C16   C15  N10   122.48  3.000
 C2F  C14   C15  N10   119.83  3.000
 C2F  H16   C16  C17   118.82  3.000
 C2F  H16   C16  C15   120.59  3.000
 C2F  C17   C16  C15   120.58  3.000
 C2F  H17   C17  C16   117.29  3.000
 C2F  H17   C17  C12   120.90  3.000
 C2F  C16   C17  C12   121.78  3.000
 C2F  HN    N    CA    116.51  3.000
 C2F  HN    N    C     118.22  3.000
 C2F  CA    N    C     122.26  3.000
 C2F  HA    CA   CT    107.93  3.000
 C2F  HA    CA   CB    107.95  3.000
 C2F  CT    CA   CB    110.47  3.000
 C2F  HA    CA   N     107.75  3.000
 C2F  CT    CA   N     112.87  3.000
 C2F  CB    CA   N     109.70  3.000
 C2F  HB2   CB   HB1   106.05  3.000
 C2F  HB2   CB   CG    109.74  3.000
 C2F  HB1   CB   CG    110.26  3.000
 C2F  HB2   CB   CA    107.67  3.000
 C2F  HB1   CB   CA    109.32  3.000
 C2F  CG    CB   CA    113.50  3.000
 C2F  HG2   CG   HG1   104.73  3.000
 C2F  HG2   CG   CD    107.89  3.000
 C2F  HG1   CG   CD    108.01  3.000
 C2F  HG2   CG   CB    110.53  3.000
 C2F  HG1   CG   CB    109.29  3.000
 C2F  CD    CG   CB    115.80  3.000
 C2F  OE2   CD   OE1   126.19  3.000
 C2F  OE2   CD   CG    115.75  3.000
 C2F  OE1   CD   CG    118.05  3.000
 C2F  O2    CT   O1    127.12  3.000
 C2F  O2    CT   CA    117.80  3.000
 C2F  O1    CT   CA    115.06  3.000
 C2F  N     C    O     122.24  3.000
 C2F  N     C    C12   116.83  3.000
 C2F  O     C    C12   120.90  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
 C2F  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 C2F  CONST_02  C4    C4A  C8A  N1      0.00   0.0  0
 C2F  CONST_03  C4A   C8A  N1   C2      0.00   0.0  0
 C2F  CONST_04  C4A   C4   N3   C2      0.00   0.0  0
 C2F  CONST_05  C8A   N1   C2   N3      0.00   0.0  0
 C2F  CONST_06  C8A   C4A  C4   N3      0.00   0.0  0
 C2F  CONST_07  C15   C14  C13  C12     0.00   0.0  0
 C2F  CONST_08  C15   C16  C17  C12     0.00   0.0  0
 C2F  CONST_09  C16   C17  C12  C13     0.00   0.0  0
 C2F  CONST_10  C16   C15  C14  C13     0.00   0.0  0
 C2F  CONST_11  C17   C12  C13  C14     0.00   0.0  0
 C2F  CONST_12  C17   C16  C15  C14     0.00   0.0  0
 C2F  CONST_13  O4    C4   N3   C2    180.00   0.0  0
 C2F  CONST_14  C8A   N1   C2   NA2   180.00   0.0  0
 C2F  CONST_15  C4    N3   C2   NA2   180.00   0.0  0
 C2F  CONST_16  N5    C4A  C4   O4      0.00   0.0  0
 C2F  CONST_17  C8A   C4A  C4   O4    180.00   0.0  0
 C2F  CONST_18  C13   C14  C15  N10   180.00   0.0  0
 C2F  CONST_19  C17   C16  C15  N10   180.00   0.0  0
 C2F  CONST_20  C     C12  C13  C14   180.00   0.0  0
 C2F  CONST_21  C     C12  C17  C16   180.00   0.0  0
 C2F  CONST_22  HN3   N3   C2   N1    180.00   0.0  0
 C2F  CONST_23  H14   C14  C13  C12   180.00   0.0  0
 C2F  CONST_24  H16   C16  C17  C12   180.00   0.0  0
 C2F  CONST_25  H17   C17  C12  C13   180.00   0.0  0
 C2F  CONST_26  H13   C13  C14  C15   180.00   0.0  0
 C2F  CONST_29  HN21  NA2  C2   N1      0.00   0.0  0
 C2F  CONST_32  CA    N    C    C12   180.00   0.0  0
 C2F  CONST_34  CA    N    C    O       0.00   0.0  0
 C2F  Var_01    C7    N8   C8A  N1   -177.08  30.0  1
 C2F  Var_02    C6    N5   C4A  C4    147.43  30.0  1
 C2F  Var_03    C8A   N8   C7   C6     25.41  30.0  1
 C2F  Var_04    C15   N10  C9   C6    171.66  30.0  3
 C2F  Var_05    O     C    C12  C13    16.38  30.0  2
 C2F  Var_06    H111  C11  N5   C4A    55.63  30.0  3
 C2F  Var_07    CD    CG   CB   CA   -176.40  30.0  3
 C2F  Var_08    OE1   CD   CG   CB      3.02  30.0  3

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
 C2F  chir_01  C6  N5  C7  C9  positiv
 C2F  chir_02  CA  N   CB  CT  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
 C2F  plan-1  N10   0.020
 C2F  plan-1  C12   0.020
 C2F  plan-1  C13   0.020
 C2F  plan-1  C14   0.020
 C2F  plan-1  C15   0.020
 C2F  plan-1  C16   0.020
 C2F  plan-1  C17   0.020
 C2F  plan-1  H13   0.020
 C2F  plan-1  H14   0.020
 C2F  plan-1  H16   0.020
 C2F  plan-1  H17   0.020
 C2F  plan-1  C     0.020
 C2F  plan-2  CG    0.020
 C2F  plan-2  CD    0.020
 C2F  plan-2  OE1   0.020
 C2F  plan-2  OE2   0.020
 C2F  plan-3  CA    0.020
 C2F  plan-3  CT    0.020
 C2F  plan-3  O1    0.020
 C2F  plan-3  O2    0.020
 C2F  plan-4  C12   0.020
 C2F  plan-4  O     0.020
 C2F  plan-4  N     0.020
 C2F  plan-4  CA    0.020
 C2F  plan-4  HN    0.020
 C2F  plan-4  C     0.020
 C2F  plan-5  C2    0.020
 C2F  plan-5  NA2   0.020
 C2F  plan-5  HN21  0.020
 C2F  plan-5  HN22  0.020
 C2F  plan-6  N1    0.020
 C2F  plan-6  C2    0.020
 C2F  plan-6  NA2   0.020
 C2F  plan-6  N3    0.020
 C2F  plan-6  C4    0.020
 C2F  plan-6  O4    0.020
 C2F  plan-6  C4A   0.020
 C2F  plan-6  N5    0.020
 C2F  plan-6  N8    0.020
 C2F  plan-6  C8A   0.020
 C2F  plan-6  HN3   0.020
 C2F  plan-7  C9    0.020
 C2F  plan-7  N10   0.020
 C2F  plan-7  C15   0.020
 C2F  plan-7  HN1   0.020

