# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 23:26:50 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  38  23  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.521   3.6962  -0.6871   1.2551
 40Q  C23  C  CR6    0   0.666   3.6588  -1.7772   0.5400
 40Q  N6   N  NH2    0  -0.829   4.1621  -2.9261   1.0365
 40Q  N5   N  NR16   0  -0.710   3.1628  -1.8038  -0.7191
 40Q  C22  C  CR6    0   0.478   2.6529  -0.6789  -1.3702
 40Q  O5   O  O      0  -0.530   2.1506  -0.7889  -2.4931
 40Q  C21  C  CR6    0  -0.029   2.7826   0.5116  -0.6300
 40Q  N8   N  NH1    0  -0.661   2.3484   1.7528  -1.1305
 40Q  C18  C  CH1    0  -0.197   1.6368   2.5344  -0.1377
 40Q  C19  C  CH2    0  -0.252   2.6273   2.8015   0.9962
 40Q  N4   N  NH1    0  -0.663   3.2371   1.5612   1.4339
 40Q  C20  C  CR6    0   0.490   3.2466   0.4487   0.6722
 40Q  C17  C  CH2    0  -0.273   0.3615   1.8817   0.4183
 40Q  N3   N  NH1    0  -0.686  -0.4688   1.3692  -0.6451
 40Q  C13  C  CR6    0  -0.131  -4.1570  -0.5341   0.0764
 40Q  C26  C  CR16   0  -0.279  -3.4815  -0.6683  -1.1384
 40Q  C25  C  CR16   0  -0.340  -2.2685  -0.0491  -1.3661
 40Q  C16  C  CR6    0   0.352  -1.6648   0.7419  -0.3753
 40Q  C15  C  CR16   0  -0.336  -2.3324   0.8754   0.8484
 40Q  C14  C  CR16   0  -0.281  -3.5537   0.2496   1.0546
 40Q  O4   O  O      0  -0.603  -6.0258  -1.0319   1.4288
 40Q  H1   H  HNH2   0   0.404   4.3289  -2.9510   2.0285
 40Q  H2   H  HNH2   0   0.406   3.8979  -3.8051   0.6237
 40Q  H4   H  HNH1   0   0.365   1.8990   1.6935  -2.0325
 40Q  H6   H  HCH1   0   0.270   1.3698   3.4898  -0.5922
 40Q  H7   H  HCH2   0   0.248   3.3852   3.5077   0.6479
 40Q  H8   H  HCH2   0   0.250   2.1202   3.2621   1.8454
 40Q  H9   H  HNH1   0   0.391   3.4979   1.4615   2.4006
 40Q  H10  H  HCH2   0   0.224   0.6080   1.0991   1.1500
 40Q  H11  H  HCH2   0   0.245  -0.1826   2.6550   0.9663
 40Q  H12  H  HNH1   0   0.356   0.0505   0.9215  -1.3856
 40Q  H13  H  HCR6   0   0.237  -3.9161  -1.2748  -1.9226
 40Q  H14  H  HCR6   0   0.246  -1.7726  -0.1718  -2.3232
 40Q  H15  H  HCR6   0   0.255  -1.9036   1.4669   1.6467
 40Q  H16  H  HCR6   0   0.236  -4.0439   0.3719   2.0123
 40Q  OXT  O  OC    -1  -0.603  -5.9377  -1.9197  -0.6108
 40Q  H17  H  HNR6   0   0.417   3.1124  -2.6802  -1.2212
 40Q  C12  C  C      0   0.385  -5.4863  -1.2198   0.3189

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  deloc     1.248  0.020  1.248
 40Q  C12  C13  single    1.515  0.020  1.515
 40Q  C26  C13  aromatic  1.396  0.020  1.396
 40Q  C26  C25  aromatic  1.381  0.020  1.381
 40Q  C13  C14  aromatic  1.391  0.020  1.391
 40Q  C25  C16  aromatic  1.404  0.020  1.404
 40Q  C17  N3   single    1.443  0.020  1.443
 40Q  C17  C18  single    1.537  0.020  1.537
 40Q  C14  C15  aromatic  1.388  0.020  1.388
 40Q  C16  C15  aromatic  1.400  0.020  1.400
 40Q  C16  N3   single    1.377  0.020  1.377
 40Q  C18  N8   single    1.450  0.020  1.450
 40Q  C18  C19  single    1.529  0.020  1.529
 40Q  N8   C21  single    1.407  0.020  1.407
 40Q  C19  N4   single    1.450  0.020  1.450
 40Q  O5   C22  double    1.235  0.020  1.235
 40Q  C21  C22  single    1.408  0.020  1.408
 40Q  C21  C20  double    1.384  0.020  1.384
 40Q  N4   C20  single    1.348  0.020  1.348
 40Q  C22  N5   single    1.396  0.020  1.396
 40Q  C20  N7   single    1.354  0.020  1.354
 40Q  N5   C23  single    1.354  0.020  1.354
 40Q  N7   C23  double    1.304  0.020  1.304
 40Q  C23  N6   single    1.349  0.020  1.349
 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    0.890  0.020  1.040
 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  deloc     1.248  0.020  1.248
 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  117.11  3.000
 40Q  N5   C23  N6   117.54  3.000
 40Q  N6   C23  N7   119.96  3.000
 40Q  N5   C23  N7   122.48  3.000
 40Q  H2   N6   H1   115.23  3.000
 40Q  H2   N6   C23  119.67  3.000
 40Q  H1   N6   C23  116.47  3.000
 40Q  H17  N5   C22  116.64  3.000
 40Q  H17  N5   C23  119.81  3.000
 40Q  C22  N5   C23  123.49  3.000
 40Q  C21  C22  O5   126.22  3.000
 40Q  C21  C22  N5   113.73  3.000
 40Q  O5   C22  N5   120.05  3.000
 40Q  C20  C21  N8   118.57  3.000
 40Q  C20  C21  C22  119.16  3.000
 40Q  N8   C21  C22  122.04  3.000
 40Q  H4   N8   C18  115.14  3.000
 40Q  H4   N8   C21  113.79  3.000
 40Q  C18  N8   C21  112.54  3.000
 40Q  H6   C18  C17  108.64  3.000
 40Q  H6   C18  C19  108.33  3.000
 40Q  C17  C18  C19  110.09  3.000
 40Q  H6   C18  N8   107.87  3.000
 40Q  C19  C18  N8   106.49  3.000
 40Q  C17  C18  N8   115.22  3.000
 40Q  H8   C19  H7   107.31  3.000
 40Q  H8   C19  N4   108.76  3.000
 40Q  H7   C19  N4   110.94  3.000
 40Q  H8   C19  C18  110.47  3.000
 40Q  H7   C19  C18  109.01  3.000
 40Q  N4   C19  C18  110.30  3.000
 40Q  H9   N4   C20  117.33  3.000
 40Q  H9   N4   C19  118.94  3.000
 40Q  C20  N4   C19  122.57  3.000
 40Q  N4   C20  C21  119.45  3.000
 40Q  N4   C20  N7   116.84  3.000
 40Q  C21  C20  N7   123.70  3.000
 40Q  H11  C17  H10  106.36  3.000
 40Q  H11  C17  N3   109.53  3.000
 40Q  H10  C17  N3   111.51  3.000
 40Q  H11  C17  C18  107.10  3.000
 40Q  H10  C17  C18  110.92  3.000
 40Q  N3   C17  C18  111.20  3.000
 40Q  H12  N3   C16  112.86  3.000
 40Q  H12  N3   C17  113.72  3.000
 40Q  C16  N3   C17  121.13  3.000
 40Q  C12  C13  C14  121.52  3.000
 40Q  C14  C13  C26  117.14  3.000
 40Q  C12  C13  C26  121.34  3.000
 40Q  H13  C26  C25  118.97  3.000
 40Q  H13  C26  C13  119.34  3.000
 40Q  C25  C26  C13  121.69  3.000
 40Q  H14  C25  C16  119.33  3.000
 40Q  H14  C25  C26  119.75  3.000
 40Q  C16  C25  C26  120.92  3.000
 40Q  C15  C16  C25  117.73  3.000
 40Q  C15  C16  N3   122.80  3.000
 40Q  C25  C16  N3   119.45  3.000
 40Q  H15  C15  C14  119.05  3.000
 40Q  H15  C15  C16  120.52  3.000
 40Q  C14  C15  C16  120.43  3.000
 40Q  H16  C14  C15  118.61  3.000
 40Q  H16  C14  C13  119.29  3.000
 40Q  C15  C14  C13  122.09  3.000
 40Q  OXT  C12  O4   126.18  3.000
 40Q  OXT  C12  C13  116.86  3.000
 40Q  O4   C12  C13  116.96  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  Var_01    C18  N8   C21  C22   136.42  30.0  1
 40Q  Var_02    C20  N4   C19  C18    19.47  30.0  1
 40Q  Var_03    C16  N3   C17  C18  -179.99  30.0  3
 40Q  Var_04    O4   C12  C13  C26  -179.21  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  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

