# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 17:53:50 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: N-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2nc(CN(CO)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
#
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
 G3V  G3V  'N-(4-{[(2,4-diaminopteridin-6-yl)methyl](hydroxymethyl)amino}benzene-1-carbonyl)-L-glutamic acid'  ligand  54  34  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G3V
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
 G3V  C02  C  CR6    0   0.548  -5.5717   2.7079  -1.0726
 G3V  C04  C  CR66   0   0.390  -4.6230   0.6615  -1.0627
 G3V  C06  C  CR16   0  -0.083  -3.6593  -1.3938  -1.0060
 G3V  C07  C  CR6    0   0.173  -3.6711  -1.4001   0.4069
 G3V  C08  C  CH2    0  -0.415  -3.1442  -2.5720   1.1950
 G3V  C10  C  CH2    0  -0.061  -1.7090  -4.3297   0.2024
 G3V  C12  C  CR6    0   0.388  -0.7588  -2.1696   0.8204
 G3V  C13  C  CR16   0  -0.333   0.4264  -2.4357   0.1152
 G3V  C14  C  CR16   0  -0.280   1.5158  -1.5903   0.2108
 G3V  C15  C  CR6    0  -0.073   1.4800  -0.4402   0.9972
 G3V  C16  C  CR16   0  -0.263   0.3052  -0.1757   1.6962
 G3V  C17  C  CR16   0  -0.317  -0.7957  -1.0056   1.6056
 G3V  C18  C  C      0   0.534   2.6335   0.4897   1.1459
 G3V  C21  C  CH1    0  -0.180   4.6466   1.4098   0.1278
 G3V  C22  C  CH2    0  -0.450   5.6616   0.9705  -0.9277
 G3V  C23  C  CH2    0  -0.577   6.2718  -0.3956  -0.6564
 G3V  C24  C  C      0   0.412   7.3870  -0.8287  -1.6250
 G3V  C27  C  C      0   0.408   4.1936   2.8680  -0.1370
 G3V  C31  C  CR66   0   0.008  -4.6325   0.6461   0.3418
 G3V  C32  C  CR6    0   0.483  -5.1764   1.8149   0.9899
 G3V  N01  N  NH2    0  -0.814  -6.0721   3.7500  -1.7525
 G3V  N03  N  N      0  -0.509  -5.0926   1.6920  -1.7764
 G3V  N05  N  N      0  -0.392  -4.1195  -0.4022  -1.7246
 G3V  N09  N  NT     0  -0.533  -1.8404  -3.0240   0.7599
 G3V  N20  N  NH1    0  -0.638   3.5419   0.4783   0.1574
 G3V  N30  N  N      0  -0.392  -4.1615  -0.3733   1.0587
 G3V  N33  N  NH2    0  -0.804  -5.2079   1.8668   2.3157
 G3V  N34  N  N      0  -0.502  -5.6336   2.8170   0.2736
 G3V  O11  O  OH1    0  -0.662  -1.8275  -4.2795  -1.2027
 G3V  O19  O  O      0  -0.510   2.7487   1.2006   2.1401
 G3V  O25  O  O      0  -0.609   7.7721  -0.0053  -2.4785
 G3V  O26  O  OC    -1  -0.633   7.8279  -1.9870  -1.4657
 G3V  O28  O  OC    -1  -0.620   5.0341   3.7427   0.1553
 G3V  O29  O  O      0  -0.602   3.0711   3.0421  -0.6416
 G3V  H1   H  HCR6   0   0.277  -3.2520  -2.2449  -1.5412
 G3V  H2   H  HCH2   0   0.271  -3.1504  -2.3033   2.2556
 G3V  H3   H  HCH2   0   0.292  -3.8336  -3.4114   1.0932
 G3V  H4   H  HCH2   0   0.226  -0.7431  -4.7521   0.4994
 G3V  H5   H  HCH2   0   0.238  -2.4884  -4.9613   0.6392
 G3V  H6   H  HCR6   0   0.273   0.5010  -3.2948  -0.5361
 G3V  H7   H  HCR6   0   0.249   2.4086  -1.8582  -0.3413
 G3V  H8   H  HCR6   0   0.253   0.2436   0.7018   2.3267
 G3V  H9   H  HCR6   0   0.267  -1.6794  -0.7389   2.1682
 G3V  H10  H  HCH1   0   0.222   5.1409   1.3814   1.1035
 G3V  H11  H  HCH2   0   0.211   5.1852   0.9815  -1.9148
 G3V  H12  H  HCH2   0   0.228   6.4496   1.7229  -0.9644
 G3V  H13  H  HCH2   0   0.220   6.6815  -0.4110   0.3613
 G3V  H14  H  HCH2   0   0.218   5.4985  -1.1704  -0.6587
 G3V  H15  H  HNH2   0   0.399  -6.3382   4.5860  -1.2639
 G3V  H16  H  HNH2   0   0.398  -5.9599   3.7966  -2.7497
 G3V  H17  H  HNH1   0   0.388   3.2752   0.0637  -0.7214
 G3V  H18  H  HNH2   0   0.414  -4.8584   1.0988   2.8632
 G3V  H19  H  HNH2   0   0.408  -5.5812   2.6716   2.7893
 G3V  H20  H  HOH1   0   0.457  -1.7361  -5.1760  -1.5437

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
 G3V  O29  C27  deloc     1.243  0.020  1.243
 G3V  C27  O28  deloc     1.248  0.020  1.248
 G3V  C27  C21  single    1.550  0.020  1.550
 G3V  C21  C22  single    1.529  0.020  1.529
 G3V  C21  N20  single    1.445  0.020  1.445
 G3V  O25  C24  deloc     1.247  0.020  1.247
 G3V  C22  C23  single    1.521  0.020  1.521
 G3V  C23  C24  single    1.539  0.020  1.539
 G3V  N20  C18  single    1.342  0.020  1.342
 G3V  C24  O26  deloc     1.250  0.020  1.250
 G3V  O19  C18  double    1.228  0.020  1.228
 G3V  C18  C15  single    1.489  0.020  1.489
 G3V  C15  C16  aromatic  1.392  0.020  1.392
 G3V  C15  C14  aromatic  1.394  0.020  1.394
 G3V  C16  C17  aromatic  1.382  0.020  1.382
 G3V  C14  C13  aromatic  1.382  0.020  1.382
 G3V  C17  C12  aromatic  1.405  0.020  1.405
 G3V  C13  C12  aromatic  1.405  0.020  1.405
 G3V  C12  N09  single    1.380  0.020  1.380
 G3V  C06  N05  aromatic  1.308  0.020  1.308
 G3V  C06  C07  aromatic  1.413  0.020  1.413
 G3V  N05  C04  aromatic  1.350  0.020  1.350
 G3V  C08  N09  single    1.447  0.020  1.447
 G3V  C08  C07  single    1.507  0.020  1.507
 G3V  N09  C10  single    1.426  0.020  1.426
 G3V  C07  N30  aromatic  1.311  0.020  1.311
 G3V  C04  N03  aromatic  1.339  0.020  1.339
 G3V  C04  C31  aromatic  1.405  0.020  1.405
 G3V  N03  C02  aromatic  1.326  0.020  1.326
 G3V  N30  C31  aromatic  1.332  0.020  1.332
 G3V  C31  C32  aromatic  1.443  0.020  1.443
 G3V  C10  O11  single    1.411  0.020  1.411
 G3V  C02  N01  single    1.341  0.020  1.341
 G3V  C02  N34  aromatic  1.352  0.020  1.352
 G3V  C32  N34  aromatic  1.314  0.020  1.314
 G3V  C32  N33  single    1.327  0.020  1.327
 G3V  C06  H1   single    0.930  0.020  1.080
 G3V  C08  H2   single    0.970  0.020  1.090
 G3V  C08  H3   single    0.970  0.020  1.090
 G3V  C10  H4   single    0.970  0.020  1.090
 G3V  C10  H5   single    0.970  0.020  1.090
 G3V  C13  H6   single    0.930  0.020  1.080
 G3V  C14  H7   single    0.930  0.020  1.080
 G3V  C16  H8   single    0.930  0.020  1.080
 G3V  C17  H9   single    0.930  0.020  1.080
 G3V  C21  H10  single    0.970  0.020  1.090
 G3V  C22  H11  single    0.970  0.020  1.090
 G3V  C22  H12  single    0.970  0.020  1.090
 G3V  C23  H13  single    0.970  0.020  1.090
 G3V  C23  H14  single    0.970  0.020  1.090
 G3V  N01  H15  single    0.860  0.020  1.020
 G3V  N01  H16  single    0.860  0.020  1.020
 G3V  N20  H17  single    0.890  0.020  1.040
 G3V  N33  H18  single    0.860  0.020  1.020
 G3V  N33  H19  single    0.860  0.020  1.020
 G3V  O11  H20  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
 G3V  N34  C02  N03  127.38  3.000
 G3V  N34  C02  N01  115.15  3.000
 G3V  N03  C02  N01  117.46  3.000
 G3V  N05  C04  N03  118.42  3.000
 G3V  N03  C04  C31  122.63  3.000
 G3V  N05  C04  C31  118.95  3.000
 G3V  H1   C06  N05  117.12  3.000
 G3V  H1   C06  C07  119.54  3.000
 G3V  N05  C06  C07  123.34  3.000
 G3V  N30  C07  C08  118.66  3.000
 G3V  N30  C07  C06  119.78  3.000
 G3V  C08  C07  C06  121.56  3.000
 G3V  H3   C08  H2   106.01  3.000
 G3V  H3   C08  N09  107.52  3.000
 G3V  H2   C08  N09  111.92  3.000
 G3V  H3   C08  C07  109.18  3.000
 G3V  H2   C08  C07  108.29  3.000
 G3V  N09  C08  C07  113.62  3.000
 G3V  H5   C10  H4   107.30  3.000
 G3V  H5   C10  O11  110.99  3.000
 G3V  H4   C10  O11  110.96  3.000
 G3V  H5   C10  N09  107.87  3.000
 G3V  H4   C10  N09  109.18  3.000
 G3V  O11  C10  N09  110.43  3.000
 G3V  N09  C12  C17  121.14  3.000
 G3V  N09  C12  C13  121.48  3.000
 G3V  C17  C12  C13  117.38  3.000
 G3V  H6   C13  C14  118.27  3.000
 G3V  H6   C13  C12  120.76  3.000
 G3V  C14  C13  C12  120.96  3.000
 G3V  H7   C14  C15  120.85  3.000
 G3V  H7   C14  C13  117.58  3.000
 G3V  C15  C14  C13  121.57  3.000
 G3V  C18  C15  C16  119.00  3.000
 G3V  C16  C15  C14  117.49  3.000
 G3V  C18  C15  C14  123.49  3.000
 G3V  H8   C16  C17  118.67  3.000
 G3V  H8   C16  C15  119.64  3.000
 G3V  C17  C16  C15  121.69  3.000
 G3V  H9   C17  C16  117.98  3.000
 G3V  H9   C17  C12  121.12  3.000
 G3V  C16  C17  C12  120.89  3.000
 G3V  O19  C18  N20  122.53  3.000
 G3V  O19  C18  C15  121.01  3.000
 G3V  N20  C18  C15  116.44  3.000
 G3V  H10  C21  N20  108.07  3.000
 G3V  H10  C21  C27  107.99  3.000
 G3V  N20  C21  C27  112.73  3.000
 G3V  H10  C21  C22  107.96  3.000
 G3V  N20  C21  C22  109.66  3.000
 G3V  C27  C21  C22  110.27  3.000
 G3V  H12  C22  H11  106.08  3.000
 G3V  H12  C22  C23  109.63  3.000
 G3V  H11  C22  C23  110.13  3.000
 G3V  H12  C22  C21  107.75  3.000
 G3V  H11  C22  C21  109.29  3.000
 G3V  C23  C22  C21  113.66  3.000
 G3V  H14  C23  H13  104.82  3.000
 G3V  H14  C23  C24  108.13  3.000
 G3V  H13  C23  C24  108.01  3.000
 G3V  H14  C23  C22  110.61  3.000
 G3V  H13  C23  C22  109.15  3.000
 G3V  C24  C23  C22  115.54  3.000
 G3V  O26  C24  O25  126.20  3.000
 G3V  O26  C24  C23  115.86  3.000
 G3V  O25  C24  C23  117.94  3.000
 G3V  O29  C27  O28  127.24  3.000
 G3V  O28  C27  C21  115.00  3.000
 G3V  O29  C27  C21  117.72  3.000
 G3V  N30  C31  C32  120.75  3.000
 G3V  C32  C31  C04  116.28  3.000
 G3V  N30  C31  C04  122.96  3.000
 G3V  N34  C32  N33  120.44  3.000
 G3V  N33  C32  C31  119.29  3.000
 G3V  N34  C32  C31  120.27  3.000
 G3V  H16  N01  H15  118.30  3.000
 G3V  H16  N01  C02  119.84  3.000
 G3V  H15  N01  C02  119.94  3.000
 G3V  C04  N03  C02  115.70  3.000
 G3V  C06  N05  C04  117.33  3.000
 G3V  C12  N09  C10  120.80  3.000
 G3V  C10  N09  C08  119.13  3.000
 G3V  C12  N09  C08  119.98  3.000
 G3V  H17  N20  C21  116.72  3.000
 G3V  H17  N20  C18  117.82  3.000
 G3V  C21  N20  C18  121.79  3.000
 G3V  C31  N30  C07  117.63  3.000
 G3V  H19  N33  H18  118.93  3.000
 G3V  H19  N33  C32  120.69  3.000
 G3V  H18  N33  C32  120.38  3.000
 G3V  C32  N34  C02  117.74  3.000
 G3V  H20  O11  C10  108.14  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
 G3V  CONST_01  N05  C04  N03  C02   180.00   0.0  0
 G3V  CONST_02  C31  C04  N03  C02     0.00   0.0  0
 G3V  CONST_03  C31  C32  N34  C02     0.00   0.0  0
 G3V  CONST_04  C07  C06  N05  C04     0.00   0.0  0
 G3V  CONST_05  N34  C02  N03  C04     0.00   0.0  0
 G3V  CONST_06  C07  N30  C31  C04     0.00   0.0  0
 G3V  CONST_07  N34  C32  C31  C04     0.00   0.0  0
 G3V  CONST_08  N03  C04  N05  C06   180.00   0.0  0
 G3V  CONST_09  C31  C04  N05  C06     0.00   0.0  0
 G3V  CONST_10  C31  N30  C07  C06     0.00   0.0  0
 G3V  CONST_11  C32  C31  N30  C07   180.00   0.0  0
 G3V  CONST_12  C15  C16  C17  C12     0.00   0.0  0
 G3V  CONST_13  C15  C14  C13  C12     0.00   0.0  0
 G3V  CONST_14  C16  C15  C14  C13     0.00   0.0  0
 G3V  CONST_15  C16  C17  C12  C13     0.00   0.0  0
 G3V  CONST_16  C17  C16  C15  C14     0.00   0.0  0
 G3V  CONST_17  C17  C12  C13  C14     0.00   0.0  0
 G3V  CONST_18  N05  C04  C31  C32   180.00   0.0  0
 G3V  CONST_19  N03  C04  C31  C32     0.00   0.0  0
 G3V  CONST_20  N03  C02  N34  C32     0.00   0.0  0
 G3V  CONST_21  N30  C31  C04  N03   180.00   0.0  0
 G3V  CONST_22  N30  C07  C06  N05     0.00   0.0  0
 G3V  CONST_23  N30  C31  C04  N05     0.00   0.0  0
 G3V  CONST_24  N34  C32  C31  N30   180.00   0.0  0
 G3V  CONST_25  N33  C32  N34  C02   180.00   0.0  0
 G3V  CONST_26  N01  C02  N03  C04   180.00   0.0  0
 G3V  CONST_27  N33  C32  C31  C04   180.00   0.0  0
 G3V  CONST_28  N05  C06  C07  C08   180.00   0.0  0
 G3V  CONST_29  C31  N30  C07  C08   180.00   0.0  0
 G3V  CONST_30  C18  C15  C14  C13   180.00   0.0  0
 G3V  CONST_31  N09  C12  C13  C14   180.00   0.0  0
 G3V  CONST_32  N09  C12  C17  C16   180.00   0.0  0
 G3V  CONST_33  C18  C15  C16  C17   180.00   0.0  0
 G3V  CONST_34  N01  C02  N34  C32   180.00   0.0  0
 G3V  CONST_35  N33  C32  C31  N30     0.00   0.0  0
 G3V  CONST_36  H1   C06  N05  C04   180.00   0.0  0
 G3V  CONST_37  H8   C16  C17  C12   180.00   0.0  0
 G3V  CONST_38  H7   C14  C13  C12   180.00   0.0  0
 G3V  CONST_39  H9   C17  C12  C13   180.00   0.0  0
 G3V  CONST_40  H6   C13  C14  C15   180.00   0.0  0
 G3V  CONST_43  C17  C12  N09  C10   180.00   0.0  0
 G3V  CONST_44  C13  C12  N09  C10     0.00   0.0  0
 G3V  CONST_45  H18  N33  C32  C31     0.00   0.0  0
 G3V  CONST_46  H19  N33  C32  C31   180.00   0.0  0
 G3V  CONST_47  H15  N01  C02  N03   180.00   0.0  0
 G3V  CONST_48  H16  N01  C02  N03     0.00   0.0  0
 G3V  CONST_49  C21  N20  C18  C15   180.00   0.0  0
 G3V  CONST_51  O19  C18  N20  C21     0.00   0.0  0
 G3V  Var_01    N09  C08  C07  C06    48.58  30.0  2
 G3V  Var_02    C12  N09  C08  C07    61.00  30.0  3
 G3V  Var_03    N20  C18  C15  C14    23.36  30.0  2
 G3V  Var_04    O11  C10  N09  C12   -83.49  30.0  3
 G3V  Var_05    C24  C23  C22  C21  -174.97  30.0  3
 G3V  Var_06    O25  C24  C23  C22     5.33  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
 G3V  chir_01  C21  C27  C22  N20  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
 G3V  plan-1  C12  0.020
 G3V  plan-1  C13  0.020
 G3V  plan-1  C14  0.020
 G3V  plan-1  C15  0.020
 G3V  plan-1  C16  0.020
 G3V  plan-1  C17  0.020
 G3V  plan-1  C18  0.020
 G3V  plan-1  N09  0.020
 G3V  plan-1  H6   0.020
 G3V  plan-1  H7   0.020
 G3V  plan-1  H8   0.020
 G3V  plan-1  H9   0.020
 G3V  plan-2  C23  0.020
 G3V  plan-2  C24  0.020
 G3V  plan-2  O25  0.020
 G3V  plan-2  O26  0.020
 G3V  plan-3  C21  0.020
 G3V  plan-3  C27  0.020
 G3V  plan-3  O28  0.020
 G3V  plan-3  O29  0.020
 G3V  plan-4  C02  0.020
 G3V  plan-4  C04  0.020
 G3V  plan-4  C06  0.020
 G3V  plan-4  C07  0.020
 G3V  plan-4  C08  0.020
 G3V  plan-4  C31  0.020
 G3V  plan-4  C32  0.020
 G3V  plan-4  N01  0.020
 G3V  plan-4  N03  0.020
 G3V  plan-4  N05  0.020
 G3V  plan-4  N30  0.020
 G3V  plan-4  N33  0.020
 G3V  plan-4  N34  0.020
 G3V  plan-4  H1   0.020
 G3V  plan-5  C15  0.020
 G3V  plan-5  C18  0.020
 G3V  plan-5  C21  0.020
 G3V  plan-5  N20  0.020
 G3V  plan-5  O19  0.020
 G3V  plan-5  H17  0.020
 G3V  plan-6  C02  0.020
 G3V  plan-6  N01  0.020
 G3V  plan-6  H15  0.020
 G3V  plan-6  H16  0.020
 G3V  plan-7  C08  0.020
 G3V  plan-7  C10  0.020
 G3V  plan-7  C12  0.020
 G3V  plan-7  N09  0.020
 G3V  plan-8  C32  0.020
 G3V  plan-8  N33  0.020
 G3V  plan-8  H18  0.020
 G3V  plan-8  H19  0.020

