# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 30 16:49:50 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: N-{[4-({[(6S)-2-amino-5-(hydroxymethyl)-4-oxo-1,4,5,6-tetrahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)C2=C(N1)N=C[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2CO
#
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
 THF  THF  'N-{[4-({[(6S)-2-amino-5-(hydroxymethyl)-4-oxo-1,4,5,6-tetrahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid'  ligand  57  34  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_THF
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
 THF  N1    N  NR16  0  -0.710   2.0477   0.3871  -6.0265
 THF  C2    C  CR6   0   0.662   2.2512  -0.9214  -6.2819
 THF  NA2   N  NH2   0  -0.824   3.4731  -1.2872  -6.7055
 THF  N3    N  N     0  -0.526   1.3296  -1.8313  -6.0946
 THF  C4    C  CR6   0   0.432   0.1048  -1.5110  -5.5903
 THF  O4    O  OC    0  -0.493  -0.7421  -2.3752  -5.3832
 THF  C4A   C  CR66  0   0.076  -0.1504  -0.0972  -5.2995
 THF  N5    N  NR6   0  -0.497  -1.3246   0.3667  -4.7363
 THF  C6    C  CR16  0  -0.262  -1.1853   1.5712  -3.9459
 THF  C7    C  CR16  0  -0.018  -0.3274   2.5466  -4.7114
 THF  N8    N  N     0  -0.373   0.6552   2.1661  -5.4293
 THF  C8A   C  CR66  0   0.448   0.8315   0.8079  -5.5511
 THF  C9    C  CH2   0  -0.233  -0.5791   1.2941  -2.5666
 THF  N10   N  NH1   0  -0.701  -1.3890   0.3301  -1.8745
 THF  C11   C  CR6   0  -0.081  -0.9552  -0.7189   2.1521
 THF  C12   C  CR16  0  -0.255  -1.8415  -1.3978   1.3085
 THF  C13   C  CR16  0  -0.340  -1.9718  -1.0567  -0.0169
 THF  C14   C  CR6   0   0.402  -1.2089  -0.0114  -0.5732
 THF  C15   C  CR16  0  -0.346  -0.2951   0.6512   0.2629
 THF  C16   C  CR16  0  -0.279  -0.1812   0.2987   1.5947
 THF  O     O  O     0  -0.493  -1.3605  -2.1774   3.9773
 THF  N     N  NH1   0  -0.673  -0.2463  -0.2841   4.4239
 THF  CA    C  CH1   0  -0.171  -0.1849  -0.5875   5.8283
 THF  CB    C  CH2   0  -0.476   0.7277   0.4068   6.5504
 THF  CG    C  CH2   0  -0.578   2.1677   0.2817   6.0801
 THF  CD    C  C     0   0.554   3.0965   1.2320   6.7840
 THF  OE1   O  O     0  -0.442   2.7729   2.0035   7.6520
 THF  OE2   O  OH1   0  -0.595   4.3412   1.1246   6.3325
 THF  CT    C  C     0   0.539  -1.5509  -0.5943   6.4999
 THF  O1    O  O     0  -0.442  -1.7925  -1.2472   7.4838
 THF  O2    O  OH1   0  -0.584  -2.4126   0.2289   5.9270
 THF  CP1   C  CH2   0  -0.066  -2.6253  -0.0294  -5.2102
 THF  O3    O  OH1   0  -0.658  -3.3804  -0.6925  -4.2283
 THF  HN1   H  HNR6  0   0.427   2.7760   1.0734  -6.1656
 THF  HN21  H  HNH2  0   0.408   3.5719  -2.2243  -7.0569
 THF  HN22  H  HNH2  0   0.410   4.1095  -0.6045  -7.0812
 THF  H6    H  HCR6  0   0.293  -2.1767   2.0079  -3.8039
 THF  H7    H  HCR6  0   0.286  -0.5558   3.6072  -4.6719
 THF  H91   H  HCH2  0   0.234   0.4618   0.9604  -2.6720
 THF  H92   H  HCH2  0   0.259  -0.5567   2.2371  -2.0136
 THF  HN0   H  HNH1  0   0.383  -1.8688  -0.3403  -2.4590
 THF  H12   H  HCR6  0   0.254  -2.4458  -2.2029   1.7055
 THF  H13   H  HCR6  0   0.259  -2.6775  -1.5893  -0.6432
 THF  H15   H  HCR6  0   0.271   0.3357   1.4389  -0.1259
 THF  H16   H  HCR6  0   0.248   0.5571   0.8240   2.1877
 THF  HN    H  HNH1  0   0.407  -0.0811   0.6698   4.1441
 THF  HA    H  HCH1  0   0.290   0.2208  -1.5927   5.9647
 THF  HB1   H  HCH2  0   0.260   0.3584   1.4243   6.3976
 THF  HB2   H  HCH2  0   0.273   0.6724   0.2080   7.6212
 THF  HG1   H  HCH2  0   0.290   2.5332  -0.7370   6.2429
 THF  HG2   H  HCH2  0   0.285   2.2561   0.4565   5.0043
 THF  HOE2  H  HOH1  0   0.481   4.9184   1.7478   6.7986
 THF  HO2   H  HOH1  0   0.485  -3.2554   0.2148   6.4055
 THF  HCP1  H  HCH2  0   0.239  -3.1631   0.8557  -5.5652
 THF  HCP2  H  HCH2  0   0.242  -2.4913  -0.7002  -6.0540
 THF  HO3   H  HOH1  0   0.457  -3.9638  -0.0578  -3.8021
 THF  C     C  C     0   0.558  -0.8794  -1.1253   3.5720

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
 THF  N1   C2    aromatic  1.349  0.020  1.349
 THF  N1   C8A   aromatic  1.372  0.020  1.372
 THF  N1   HN1   single    0.860  0.020  1.020
 THF  C2   NA2   single    1.344  0.020  1.344
 THF  C2   N3    aromatic  1.309  0.020  1.309
 THF  NA2  HN21  single    0.890  0.020  1.040
 THF  NA2  HN22  single    0.890  0.020  1.040
 THF  N3   C4    aromatic  1.363  0.020  1.363
 THF  C4   O4    double    1.228  0.020  1.228
 THF  C4   C4A   aromatic  1.466  0.020  1.466
 THF  C4A  N5    single    1.382  0.020  1.382
 THF  C4A  C8A   aromatic  1.359  0.020  1.359
 THF  N5   C6    single    1.447  0.020  1.447
 THF  N5   CP1   single    1.440  0.020  1.440
 THF  C6   C7    single    1.508  0.020  1.508
 THF  C6   C9    single    1.532  0.020  1.532
 THF  C6   H6    single    0.970  0.020  1.090
 THF  C7   N8    double    1.275  0.020  1.275
 THF  C7   H7    single    0.930  0.020  1.080
 THF  N8   C8A   single    1.375  0.020  1.375
 THF  C9   N10   single    1.437  0.020  1.437
 THF  C9   H91   single    0.970  0.020  1.090
 THF  C9   H92   single    0.970  0.020  1.090
 THF  N10  C14   single    1.357  0.020  1.357
 THF  N10  HN0   single    0.890  0.020  1.040
 THF  C11  C12   aromatic  1.399  0.020  1.399
 THF  C11  C16   aromatic  1.395  0.020  1.395
 THF  C11  C     single    1.479  0.020  1.479
 THF  C12  C13   aromatic  1.375  0.020  1.375
 THF  C12  H12   single    0.930  0.020  1.080
 THF  C13  C14   aromatic  1.409  0.020  1.409
 THF  C13  H13   single    0.930  0.020  1.080
 THF  C14  C15   aromatic  1.405  0.020  1.405
 THF  C15  C16   aromatic  1.382  0.020  1.382
 THF  C15  H15   single    0.930  0.020  1.080
 THF  C16  H16   single    0.930  0.020  1.080
 THF  C    O     double    1.226  0.020  1.226
 THF  C    N     single    1.354  0.020  1.354
 THF  N    CA    single    1.438  0.020  1.438
 THF  N    HN    single    0.860  0.020  1.020
 THF  CA   CB    single    1.531  0.020  1.531
 THF  CA   CT    single    1.522  0.020  1.522
 THF  CA   HA    single    0.970  0.020  1.090
 THF  CB   CG    single    1.520  0.020  1.520
 THF  CB   HB1   single    0.970  0.020  1.090
 THF  CB   HB2   single    0.970  0.020  1.090
 THF  CG   CD    single    1.504  0.020  1.504
 THF  CG   HG1   single    0.970  0.020  1.090
 THF  CG   HG2   single    0.970  0.020  1.090
 THF  CD   OE1   double    1.206  0.020  1.206
 THF  CD   OE2   single    1.328  0.020  1.328
 THF  OE2  HOE2  single    0.850  0.020  0.980
 THF  CT   O1    double    1.205  0.020  1.205
 THF  CT   O2    single    1.322  0.020  1.322
 THF  O2   HO2   single    0.850  0.020  0.980
 THF  CP1  O3    single    1.405  0.020  1.405
 THF  CP1  HCP1  single    0.970  0.020  1.090
 THF  CP1  HCP2  single    0.970  0.020  1.090
 THF  O3   HO3   single    0.850  0.020  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
 THF  HN1   N1   C8A   118.58  3.000
 THF  HN1   N1   C2    121.61  3.000
 THF  C8A   N1   C2    119.80  3.000
 THF  N3    C2   NA2   119.75  3.000
 THF  N3    C2   N1    122.77  3.000
 THF  NA2   C2   N1    117.45  3.000
 THF  HN22  NA2  HN21  116.08  3.000
 THF  HN22  NA2  C2    120.54  3.000
 THF  HN21  NA2  C2    116.94  3.000
 THF  C4    N3   C2    121.50  3.000
 THF  C4A   C4   O4    121.70  3.000
 THF  C4A   C4   N3    117.17  3.000
 THF  O4    C4   N3    121.13  3.000
 THF  C8A   C4A  N5    117.75  3.000
 THF  C8A   C4A  C4    118.68  3.000
 THF  N5    C4A  C4    123.53  3.000
 THF  CP1   N5   C6    119.71  3.000
 THF  CP1   N5   C4A   122.74  3.000
 THF  C6    N5   C4A   114.84  3.000
 THF  H6    C6   C9    108.32  3.000
 THF  H6    C6   C7    108.88  3.000
 THF  C9    C6   C7    110.43  3.000
 THF  H6    C6   N5    108.44  3.000
 THF  C9    C6   N5    112.29  3.000
 THF  C7    C6   N5    108.41  3.000
 THF  H7    C7   N8    118.31  3.000
 THF  H7    C7   C6    119.60  3.000
 THF  N8    C7   C6    122.09  3.000
 THF  C8A   N8   C7    116.33  3.000
 THF  N8    C8A  C4A   123.28  3.000
 THF  N8    C8A  N1    116.58  3.000
 THF  C4A   C8A  N1    120.03  3.000
 THF  H92   C9   H91   106.93  3.000
 THF  H92   C9   N10   110.29  3.000
 THF  H91   C9   N10   112.13  3.000
 THF  H92   C9   C6    107.91  3.000
 THF  H91   C9   C6    110.09  3.000
 THF  N10   C9   C6    109.39  3.000
 THF  HN0   N10  C14   116.79  3.000
 THF  HN0   N10  C9    115.73  3.000
 THF  C14   N10  C9    123.76  3.000
 THF  C     C11  C16   123.76  3.000
 THF  C     C11  C12   118.55  3.000
 THF  C16   C11  C12   117.68  3.000
 THF  H12   C12  C13   119.04  3.000
 THF  H12   C12  C11   119.57  3.000
 THF  C13   C12  C11   121.39  3.000
 THF  H13   C13  C14   119.29  3.000
 THF  H13   C13  C12   119.81  3.000
 THF  C14   C13  C12   120.90  3.000
 THF  C15   C14  C13   117.86  3.000
 THF  C15   C14  N10   122.57  3.000
 THF  C13   C14  N10   119.57  3.000
 THF  H15   C15  C16   118.95  3.000
 THF  H15   C15  C14   120.60  3.000
 THF  C16   C15  C14   120.45  3.000
 THF  H16   C16  C15   117.39  3.000
 THF  H16   C16  C11   120.89  3.000
 THF  C15   C16  C11   121.69  3.000
 THF  HN    N    CA    117.64  3.000
 THF  HN    N    C     119.34  3.000
 THF  CA    N    C     120.21  3.000
 THF  HA    CA   CT    105.91  3.000
 THF  HA    CA   CB    108.50  3.000
 THF  CT    CA   CB    109.25  3.000
 THF  HA    CA   N     109.38  3.000
 THF  CT    CA   N     113.17  3.000
 THF  CB    CA   N     110.43  3.000
 THF  HB2   CB   HB1   106.85  3.000
 THF  HB2   CB   CG    109.68  3.000
 THF  HB1   CB   CG    110.69  3.000
 THF  HB2   CB   CA    108.34  3.000
 THF  HB1   CB   CA    109.71  3.000
 THF  CG    CB   CA    111.43  3.000
 THF  HG2   CG   HG1   105.56  3.000
 THF  HG2   CG   CD    108.04  3.000
 THF  HG1   CG   CD    108.20  3.000
 THF  HG2   CG   CB    111.58  3.000
 THF  HG1   CG   CB    110.30  3.000
 THF  CD    CG   CB    112.85  3.000
 THF  OE2   CD   OE1   123.23  3.000
 THF  OE2   CD   CG    111.63  3.000
 THF  OE1   CD   CG    125.15  3.000
 THF  HOE2  OE2  CD    110.04  3.000
 THF  O2    CT   O1    124.08  3.000
 THF  O2    CT   CA    113.01  3.000
 THF  O1    CT   CA    122.85  3.000
 THF  HO2   O2   CT    110.10  3.000
 THF  HCP2  CP1  HCP1  107.93  3.000
 THF  HCP2  CP1  O3    108.53  3.000
 THF  HCP1  CP1  O3    110.13  3.000
 THF  HCP2  CP1  N5    108.31  3.000
 THF  HCP1  CP1  N5    109.15  3.000
 THF  O3    CP1  N5    112.66  3.000
 THF  HO3   O3   CP1   108.92  3.000
 THF  N     C    O     120.57  3.000
 THF  N     C    C11   117.21  3.000
 THF  O     C    C11   122.22  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
 THF  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 THF  CONST_02  C4    C4A  C8A  N1      0.00   0.0  0
 THF  CONST_03  C4A   C8A  N1   C2      0.00   0.0  0
 THF  CONST_04  C4A   C4   N3   C2      0.00   0.0  0
 THF  CONST_05  C8A   N1   C2   N3      0.00   0.0  0
 THF  CONST_06  C8A   C4A  C4   N3      0.00   0.0  0
 THF  CONST_07  C14   C13  C12  C11     0.00   0.0  0
 THF  CONST_08  C14   C15  C16  C11     0.00   0.0  0
 THF  CONST_09  C15   C16  C11  C12     0.00   0.0  0
 THF  CONST_10  C15   C14  C13  C12     0.00   0.0  0
 THF  CONST_11  C16   C11  C12  C13     0.00   0.0  0
 THF  CONST_12  C16   C15  C14  C13     0.00   0.0  0
 THF  CONST_13  O4    C4   N3   C2    180.00   0.0  0
 THF  CONST_14  C8A   N1   C2   NA2   180.00   0.0  0
 THF  CONST_15  C4    N3   C2   NA2   180.00   0.0  0
 THF  CONST_16  N5    C4A  C4   O4      0.00   0.0  0
 THF  CONST_17  C8A   C4A  C4   O4    180.00   0.0  0
 THF  CONST_18  C12   C13  C14  N10   180.00   0.0  0
 THF  CONST_19  C16   C15  C14  N10   180.00   0.0  0
 THF  CONST_20  C     C11  C12  C13   180.00   0.0  0
 THF  CONST_21  C     C11  C16  C15   180.00   0.0  0
 THF  CONST_22  HN1   N1   C2   N3    180.00   0.0  0
 THF  CONST_23  H13   C13  C12  C11   180.00   0.0  0
 THF  CONST_24  H15   C15  C16  C11   180.00   0.0  0
 THF  CONST_25  H16   C16  C11  C12   180.00   0.0  0
 THF  CONST_26  H12   C12  C13  C14   180.00   0.0  0
 THF  CONST_27  C13   C14  N10  C9    180.00   0.0  0
 THF  CONST_28  C15   C14  N10  C9      0.00   0.0  0
 THF  CONST_29  HN21  NA2  C2   N1    180.00   0.0  0
 THF  CONST_32  CA    N    C    C11   180.00   0.0  0
 THF  CONST_34  CA    N    C    O       0.00   0.0  0
 THF  CONST_35  HO2   O2   CT   CA    180.00   0.0  0
 THF  CONST_36  HOE2  OE2  CD   CG    180.00   0.0  0
 THF  Var_01    C6    N5   C4A  C4    151.09  30.0  1
 THF  Var_02    H7    C7   N8   C8A  -174.08  30.0  1
 THF  Var_03    O3    CP1  N5   C4A   118.84  30.0  3
 THF  Var_04    C14   N10  C9   C6   -172.08  30.0  3
 THF  Var_05    O     C    C11  C12    14.16  30.0  2
 THF  Var_06    CD    CG   CB   CA   -179.19  30.0  3
 THF  Var_07    OE1   CD   CG   CB      1.48  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
 THF  chir_01  C6  N5  C7  C9  positiv
 THF  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
 THF  plan-1  N10   0.020
 THF  plan-1  C11   0.020
 THF  plan-1  C12   0.020
 THF  plan-1  C13   0.020
 THF  plan-1  C14   0.020
 THF  plan-1  C15   0.020
 THF  plan-1  C16   0.020
 THF  plan-1  H12   0.020
 THF  plan-1  H13   0.020
 THF  plan-1  H15   0.020
 THF  plan-1  H16   0.020
 THF  plan-1  C     0.020
 THF  plan-2  CG    0.020
 THF  plan-2  CD    0.020
 THF  plan-2  OE1   0.020
 THF  plan-2  OE2   0.020
 THF  plan-2  HOE2  0.020
 THF  plan-3  CA    0.020
 THF  plan-3  CT    0.020
 THF  plan-3  O1    0.020
 THF  plan-3  O2    0.020
 THF  plan-3  HO2   0.020
 THF  plan-4  C11   0.020
 THF  plan-4  O     0.020
 THF  plan-4  N     0.020
 THF  plan-4  CA    0.020
 THF  plan-4  HN    0.020
 THF  plan-4  C     0.020
 THF  plan-5  C2    0.020
 THF  plan-5  NA2   0.020
 THF  plan-5  HN21  0.020
 THF  plan-5  HN22  0.020
 THF  plan-6  N1    0.020
 THF  plan-6  C2    0.020
 THF  plan-6  NA2   0.020
 THF  plan-6  N3    0.020
 THF  plan-6  C4    0.020
 THF  plan-6  O4    0.020
 THF  plan-6  C4A   0.020
 THF  plan-6  N5    0.020
 THF  plan-6  N8    0.020
 THF  plan-6  C8A   0.020
 THF  plan-6  HN1   0.020
 THF  plan-7  C9    0.020
 THF  plan-7  N10   0.020
 THF  plan-7  C14   0.020
 THF  plan-7  HN0   0.020

