# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 12:54:45 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(O)=O)CN2)C(=O)N1
#
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
 40Q  40Q  '4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid'  ligand  39  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_40Q
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
 40Q  N7   N  N     0  -0.522   2.9413  -0.7477   1.4146
 40Q  C23  C  CR6   0   0.656   2.4684  -1.9038   1.0459
 40Q  N6   N  NH2   0  -0.830   2.6609  -2.9935   1.8234
 40Q  N5   N  NR16  0  -0.709   1.7361  -2.0610  -0.0808
 40Q  C22  C  CR6   0   0.484   1.4172  -1.0155  -0.9482
 40Q  O5   O  O     0  -0.518   0.7479  -1.2367  -1.9580
 40Q  C21  C  CR6   0  -0.015   1.9312   0.2366  -0.5444
 40Q  N8   N  NH1   0  -0.650   1.7083   1.3829  -1.3349
 40Q  C18  C  CH1   0  -0.174   1.7004   2.6183  -0.5815
 40Q  C19  C  CH2   0  -0.270   3.0017   2.6925   0.2143
 40Q  N4   N  NH1   0  -0.666   3.1177   1.5192   1.0484
 40Q  C20  C  CR6   0   0.485   2.6634   0.3177   0.6239
 40Q  C17  C  CH2   0  -0.287   0.4896   2.8007   0.3564
 40Q  N3   N  NH1   0  -0.696  -0.7689   2.5402  -0.2884
 40Q  C13  C  CR6   0  -0.121  -3.1062  -0.9258  -0.0931
 40Q  C26  C  CR16  0  -0.251  -3.4321   0.1330  -0.9492
 40Q  C25  C  CR16  0  -0.346  -2.6520   1.2639  -1.0071
 40Q  C16  C  CR6   0   0.405  -1.4980   1.4002  -0.2074
 40Q  C15  C  CR16  0  -0.323  -1.1845   0.3414   0.6659
 40Q  C14  C  CR16  0  -0.239  -1.9707  -0.7876   0.7081
 40Q  O4   O  O     0  -0.463  -3.6289  -3.0954   0.7167
 40Q  H1   H  HNH2  0   0.402   3.3720  -2.9059   2.5302
 40Q  H2   H  HNH2  0   0.404   2.5919  -3.9087   1.4100
 40Q  H4   H  HNH1  0   0.362   0.8834   1.2810  -1.9109
 40Q  H6   H  HCH1  0   0.257   1.6987   3.4424  -1.2997
 40Q  H7   H  HCH2  0   0.247   3.8452   2.7872  -0.4773
 40Q  H8   H  HCH2  0   0.252   3.0046   3.5782   0.8512
 40Q  H9   H  HNH1  0   0.389   3.7439   1.5336   1.8360
 40Q  H10  H  HCH2  0   0.249   0.5806   2.1681   1.2381
 40Q  H11  H  HCH2  0   0.260   0.4898   3.8309   0.7205
 40Q  H12  H  HNH1  0   0.391  -1.0874   3.2306  -0.9488
 40Q  H13  H  HCR6  0   0.257  -4.3069   0.0810  -1.5837
 40Q  H14  H  HCR6  0   0.260  -2.9265   2.0667  -1.6815
 40Q  H15  H  HCR6  0   0.265  -0.3208   0.3924   1.3123
 40Q  H16  H  HCR6  0   0.252  -1.6946  -1.5838   1.3872
 40Q  OXT  O  OH1   0  -0.606  -4.9717  -2.1526  -0.7918
 40Q  HXT  H  HOH1  0   0.480  -5.4435  -2.9927  -0.6986
 40Q  H17  H  HNR6  0   0.415   1.3811  -2.9753  -0.3262
 40Q  C12  C  C     0   0.511  -3.8993  -2.1546   0.0004

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
 40Q  O4   C12  double    1.213  0.020  1.213
 40Q  C12  C13  single    1.465  0.020  1.465
 40Q  C26  C13  aromatic  1.400  0.020  1.400
 40Q  C26  C25  aromatic  1.375  0.020  1.375
 40Q  C13  C14  aromatic  1.397  0.020  1.397
 40Q  C25  C16  aromatic  1.411  0.020  1.411
 40Q  C17  N3   single    1.438  0.020  1.438
 40Q  C17  C18  single    1.542  0.020  1.542
 40Q  C14  C15  aromatic  1.376  0.020  1.376
 40Q  C16  C15  aromatic  1.408  0.020  1.408
 40Q  C16  N3   single    1.356  0.020  1.356
 40Q  C18  N8   single    1.447  0.020  1.447
 40Q  C18  C19  single    1.527  0.020  1.527
 40Q  N8   C21  single    1.410  0.020  1.410
 40Q  C19  N4   single    1.444  0.020  1.444
 40Q  O5   C22  double    1.232  0.020  1.232
 40Q  C21  C22  single    1.412  0.020  1.412
 40Q  C21  C20  double    1.381  0.020  1.381
 40Q  N4   C20  single    1.353  0.020  1.353
 40Q  C22  N5   single    1.395  0.020  1.395
 40Q  C20  N7   single    1.356  0.020  1.356
 40Q  N5   C23  single    1.353  0.020  1.353
 40Q  N7   C23  double    1.302  0.020  1.302
 40Q  C23  N6   single    1.352  0.020  1.352
 40Q  N6   H1   single    0.890  0.020  1.040
 40Q  N6   H2   single    0.890  0.020  1.040
 40Q  N8   H4   single    0.890  0.020  1.040
 40Q  C18  H6   single    0.970  0.020  1.090
 40Q  C19  H7   single    0.970  0.020  1.090
 40Q  C19  H8   single    0.970  0.020  1.090
 40Q  N4   H9   single    0.860  0.020  1.020
 40Q  C17  H10  single    0.970  0.020  1.090
 40Q  C17  H11  single    0.970  0.020  1.090
 40Q  N3   H12  single    0.860  0.020  1.020
 40Q  C26  H13  single    0.930  0.020  1.080
 40Q  C25  H14  single    0.930  0.020  1.080
 40Q  C15  H15  single    0.930  0.020  1.080
 40Q  C14  H16  single    0.930  0.020  1.080
 40Q  C12  OXT  single    1.333  0.020  1.333
 40Q  OXT  HXT  single    0.850  0.020  0.980
 40Q  N5   H17  single    0.860  0.020  1.020

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
 40Q  C20  N7   C23  117.27  3.000
 40Q  N5   C23  N6   117.53  3.000
 40Q  N6   C23  N7   120.05  3.000
 40Q  N5   C23  N7   122.37  3.000
 40Q  H2   N6   H1   114.57  3.000
 40Q  H2   N6   C23  119.12  3.000
 40Q  H1   N6   C23  115.74  3.000
 40Q  H17  N5   C22  116.51  3.000
 40Q  H17  N5   C23  119.83  3.000
 40Q  C22  N5   C23  123.66  3.000
 40Q  C21  C22  O5   126.26  3.000
 40Q  C21  C22  N5   113.79  3.000
 40Q  O5   C22  N5   119.95  3.000
 40Q  C20  C21  N8   120.68  3.000
 40Q  C20  C21  C22  119.13  3.000
 40Q  N8   C21  C22  120.19  3.000
 40Q  H4   N8   C18  112.22  3.000
 40Q  H4   N8   C21  111.49  3.000
 40Q  C18  N8   C21  113.76  3.000
 40Q  H6   C18  C17  108.00  3.000
 40Q  H6   C18  C19  107.88  3.000
 40Q  C17  C18  C19  110.26  3.000
 40Q  H6   C18  N8   107.55  3.000
 40Q  C19  C18  N8   107.95  3.000
 40Q  C17  C18  N8   114.95  3.000
 40Q  H8   C19  H7   107.25  3.000
 40Q  H8   C19  N4   108.79  3.000
 40Q  H7   C19  N4   111.92  3.000
 40Q  H8   C19  C18  110.24  3.000
 40Q  H7   C19  C18  109.36  3.000
 40Q  N4   C19  C18  109.26  3.000
 40Q  H9   N4   C20  117.86  3.000
 40Q  H9   N4   C19  119.36  3.000
 40Q  C20  N4   C19  120.88  3.000
 40Q  N4   C20  C21  119.71  3.000
 40Q  N4   C20  N7   116.49  3.000
 40Q  C21  C20  N7   123.77  3.000
 40Q  H11  C17  H10  106.13  3.000
 40Q  H11  C17  N3   108.69  3.000
 40Q  H10  C17  N3   109.33  3.000
 40Q  H11  C17  C18  108.30  3.000
 40Q  H10  C17  C18  110.98  3.000
 40Q  N3   C17  C18  113.14  3.000
 40Q  H12  N3   C16  116.47  3.000
 40Q  H12  N3   C17  116.53  3.000
 40Q  C16  N3   C17  126.60  3.000
 40Q  C12  C13  C14  119.11  3.000
 40Q  C14  C13  C26  117.72  3.000
 40Q  C12  C13  C26  123.17  3.000
 40Q  H13  C26  C25  118.26  3.000
 40Q  H13  C26  C13  120.70  3.000
 40Q  C25  C26  C13  121.04  3.000
 40Q  H14  C25  C16  119.24  3.000
 40Q  H14  C25  C26  119.45  3.000
 40Q  C16  C25  C26  121.31  3.000
 40Q  C15  C16  C25  117.47  3.000
 40Q  C15  C16  N3   123.35  3.000
 40Q  C25  C16  N3   119.16  3.000
 40Q  H15  C15  C14  118.51  3.000
 40Q  H15  C15  C16  120.92  3.000
 40Q  C14  C15  C16  120.57  3.000
 40Q  H16  C14  C15  118.49  3.000
 40Q  H16  C14  C13  119.64  3.000
 40Q  C15  C14  C13  121.88  3.000
 40Q  HXT  OXT  C12  109.48  3.000
 40Q  OXT  C12  O4   122.10  3.000
 40Q  OXT  C12  C13  113.34  3.000
 40Q  O4   C12  C13  124.57  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
 40Q  CONST_01  C16  C25  C26  C13    0.00   0.0  0
 40Q  CONST_02  C16  C15  C14  C13    0.00   0.0  0
 40Q  CONST_03  C15  C14  C13  C26    0.00   0.0  0
 40Q  CONST_04  C15  C16  C25  C26    0.00   0.0  0
 40Q  CONST_05  C14  C13  C26  C25    0.00   0.0  0
 40Q  CONST_06  C14  C15  C16  C25    0.00   0.0  0
 40Q  CONST_07  C19  N4   C20  N7   180.00   0.0  0
 40Q  CONST_08  C22  N5   C23  N7     0.00   0.0  0
 40Q  CONST_09  C21  C22  N5   C23    0.00   0.0  0
 40Q  CONST_10  C21  C20  N7   C23    0.00   0.0  0
 40Q  CONST_11  N4   C20  N7   C23  180.00   0.0  0
 40Q  CONST_12  C20  N7   C23  N5     0.00   0.0  0
 40Q  CONST_13  C19  N4   C20  C21    0.00   0.0  0
 40Q  CONST_14  C26  C25  C16  N3   180.00   0.0  0
 40Q  CONST_15  C14  C15  C16  N3   180.00   0.0  0
 40Q  CONST_16  C12  C13  C26  C25  180.00   0.0  0
 40Q  CONST_17  C12  C13  C14  C15  180.00   0.0  0
 40Q  CONST_18  O5   C22  N5   C23  180.00   0.0  0
 40Q  CONST_19  C22  N5   C23  N6   180.00   0.0  0
 40Q  CONST_20  C20  N7   C23  N6   180.00   0.0  0
 40Q  CONST_21  H14  C25  C26  C13  180.00   0.0  0
 40Q  CONST_22  H15  C15  C14  C13  180.00   0.0  0
 40Q  CONST_23  H16  C14  C13  C26  180.00   0.0  0
 40Q  CONST_24  H13  C26  C25  C16  180.00   0.0  0
 40Q  CONST_25  H9   N4   C20  N7     0.00   0.0  0
 40Q  CONST_26  H17  N5   C23  N7   180.00   0.0  0
 40Q  CONST_27  C25  C16  N3   C17  180.00   0.0  0
 40Q  CONST_28  C15  C16  N3   C17    0.00   0.0  0
 40Q  CONST_29  H12  N3   C16  C25    0.00   0.0  0
 40Q  CONST_32  HXT  OXT  C12  C13  180.00   0.0  0
 40Q  Var_01    C18  N8   C21  C22  152.40  30.0  1
 40Q  Var_02    C20  N4   C19  C18   35.18  30.0  1
 40Q  Var_03    C16  N3   C17  C18   99.73  30.0  3
 40Q  Var_04    O4   C12  C13  C26  178.77  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
 40Q  chir_01  C18  C17  N8  C19  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
 40Q  plan-1  N3   0.020
 40Q  plan-1  C13  0.020
 40Q  plan-1  C26  0.020
 40Q  plan-1  C25  0.020
 40Q  plan-1  C16  0.020
 40Q  plan-1  C15  0.020
 40Q  plan-1  C14  0.020
 40Q  plan-1  H13  0.020
 40Q  plan-1  H14  0.020
 40Q  plan-1  H15  0.020
 40Q  plan-1  H16  0.020
 40Q  plan-1  C12  0.020
 40Q  plan-2  C13  0.020
 40Q  plan-2  O4   0.020
 40Q  plan-2  OXT  0.020
 40Q  plan-2  HXT  0.020
 40Q  plan-2  C12  0.020
 40Q  plan-3  C17  0.020
 40Q  plan-3  N3   0.020
 40Q  plan-3  C16  0.020
 40Q  plan-3  H12  0.020
 40Q  plan-4  N7   0.020
 40Q  plan-4  C23  0.020
 40Q  plan-4  N6   0.020
 40Q  plan-4  N5   0.020
 40Q  plan-4  C22  0.020
 40Q  plan-4  O5   0.020
 40Q  plan-4  C21  0.020
 40Q  plan-4  N8   0.020
 40Q  plan-4  C19  0.020
 40Q  plan-4  N4   0.020
 40Q  plan-4  C20  0.020
 40Q  plan-4  H1   0.020
 40Q  plan-4  H2   0.020
 40Q  plan-4  H9   0.020
 40Q  plan-4  H17  0.020
 40Q  plan-5  C21  0.020
 40Q  plan-5  N8   0.020
 40Q  plan-5  C18  0.020
 40Q  plan-5  H4   0.020

