# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 03:21:54 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: N-(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}benzene-1-carbonyl)-D-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)c2cc(CNc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)ccc2N1
#
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
 FGD  FGD  'N-(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}benzene-1-carbonyl)-D-glutamic acid'  ligand  51  32  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FGD
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
 FGD  C13   C  CR16   0  -0.263  -1.5122  -1.6146  -1.5764
 FGD  C15   C  CR16   0  -0.290  -1.7992  -0.4417   0.4792
 FGD  C17   C  CR6    0   0.378   0.4350  -0.8462  -0.3587
 FGD  C20   C  CR6    0   0.084   3.9443  -0.1182   0.6386
 FGD  C21   C  CR16   0  -0.355   4.7999   0.8517   0.1551
 FGD  C22   C  CR66   0  -0.141   6.1796   0.6449   0.1198
 FGD  C24   C  CR16   0  -0.313   5.8451  -1.5621   1.0573
 FGD  C02   C  C      0   0.408  -6.4286  -1.8644   0.8417
 FGD  C04   C  CH1    0  -0.182  -6.0732  -0.6327  -0.0328
 FGD  C05   C  CH2    0  -0.453  -6.7428   0.6294   0.5115
 FGD  C06   C  CH2    0  -0.577  -6.5723   1.8437  -0.3875
 FGD  C07   C  C      0   0.412  -7.3321   3.1089   0.0504
 FGD  C12   C  CR6    0  -0.074  -2.3758  -1.0822  -0.6148
 FGD  C14   C  CR16   0  -0.333  -0.1451  -1.4962  -1.4628
 FGD  C16   C  CR16   0  -0.338  -0.4267  -0.3167   0.6124
 FGD  C19   C  CH2    0  -0.340   2.4588   0.1030   0.6823
 FGD  C23   C  CR66   0   0.421   6.6950  -0.5651   0.5745
 FGD  C25   C  CR16   0  -0.271   4.4874  -1.3311   1.0831
 FGD  C27   C  CR6    0   0.673   8.8738   0.2333   0.0804
 FGD  C30   C  CR6    0   0.442   7.1141   1.6716  -0.3841
 FGD  N10   N  NH1    0  -0.648  -4.6479  -0.4200  -0.1364
 FGD  N18   N  NH1    0  -0.683   1.7956  -0.7792  -0.2523
 FGD  N26   N  NR16   0  -0.749   8.0575  -0.7440   0.5383
 FGD  N28   N  NH2    0  -0.824  10.1831  -0.0209   0.0801
 FGD  N29   N  N      0  -0.533   8.4427   1.3891  -0.3654
 FGD  O08   O  O      0  -0.609  -8.1123   3.0170   1.0187
 FGD  O09   O  OC    -1  -0.633  -7.1087   4.1383  -0.6218
 FGD  O31   O  O      0  -0.483   6.7017   2.7477  -0.8031
 FGD  O32   O  O      0  -0.516  -4.2768  -2.1183  -1.5668
 FGD  H131  H  HCR6   0   0.251  -1.9242  -2.1236  -2.4377
 FGD  H151  H  HCR6   0   0.246  -2.4100  -0.0334   1.2754
 FGD  H211  H  HCR6   0   0.260   4.4049   1.7945  -0.2026
 FGD  H241  H  HCR6   0   0.280   6.2513  -2.5005   1.4129
 FGD  H041  H  HCH1   0   0.225  -6.4654  -0.8143  -1.0383
 FGD  H052  H  HCH2   0   0.228  -7.8031   0.4139   0.6380
 FGD  H051  H  HCH2   0   0.210  -6.3539   0.8424   1.5139
 FGD  H061  H  HCH2   0   0.218  -5.5136   2.1011  -0.4936
 FGD  H062  H  HCH2   0   0.220  -6.9013   1.5882  -1.4027
 FGD  H141  H  HCR6   0   0.258   0.4943  -1.9129  -2.2324
 FGD  H161  H  HCR6   0   0.269  -0.0358   0.1871   1.4857
 FGD  H192  H  HCH2   0   0.253   2.0968  -0.1095   1.6915
 FGD  H191  H  HCH2   0   0.244   2.2328   1.1578   0.4819
 FGD  H251  H  HCR6   0   0.266   3.8305  -2.1036   1.4642
 FGD  H101  H  HNH1   0   0.389  -4.2387   0.2316   0.5123
 FGD  H181  H  HNH1   0   0.386   2.3032  -0.9547  -1.1054
 FGD  H261  H  HNR6   0   0.428   8.4463  -1.6140   0.8710
 FGD  H281  H  HNH2   0   0.417  10.5728  -0.8544   0.4850
 FGD  H283  H  HNH2   0   0.415  10.8167   0.7093  -0.1951
 FGD  C11   C  C      0   0.544  -3.8425  -1.2617  -0.7997
 FGD  O01   O  O      0  -0.596  -5.5231  -2.3792   1.5187
 FGD  O03   O  OC    -1  -0.620  -7.6260  -2.2132   0.7926

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
 FGD  C13  C12   aromatic  1.398  0.020  1.398
 FGD  C13  C14   aromatic  1.377  0.020  1.377
 FGD  C15  C12   aromatic  1.393  0.020  1.393
 FGD  C15  C16   aromatic  1.385  0.020  1.385
 FGD  C17  C14   aromatic  1.406  0.020  1.406
 FGD  C17  C16   aromatic  1.402  0.020  1.402
 FGD  C17  N18   single    1.366  0.020  1.366
 FGD  C20  C21   aromatic  1.381  0.020  1.381
 FGD  C20  C19   single    1.503  0.020  1.503
 FGD  C20  C25   aromatic  1.401  0.020  1.401
 FGD  C21  C22   aromatic  1.396  0.020  1.396
 FGD  C22  C23   aromatic  1.392  0.020  1.392
 FGD  C22  C30   single    1.477  0.020  1.477
 FGD  C24  C23   aromatic  1.396  0.020  1.396
 FGD  C24  C25   aromatic  1.377  0.020  1.377
 FGD  C02  C04   single    1.552  0.020  1.552
 FGD  C02  O01   deloc     1.242  0.020  1.242
 FGD  C02  O03   deloc     1.248  0.020  1.248
 FGD  C04  C05   single    1.529  0.020  1.529
 FGD  C04  N10   single    1.445  0.020  1.445
 FGD  C05  C06   single    1.520  0.020  1.520
 FGD  C06  C07   single    1.539  0.020  1.539
 FGD  C07  O08   deloc     1.247  0.020  1.247
 FGD  C07  O09   deloc     1.250  0.020  1.250
 FGD  C11  C12   single    1.489  0.020  1.489
 FGD  C11  N10   single    1.341  0.020  1.341
 FGD  C11  O32   double    1.229  0.020  1.229
 FGD  C19  N18   single    1.446  0.020  1.446
 FGD  C23  N26   single    1.375  0.020  1.375
 FGD  C27  N26   single    1.353  0.020  1.353
 FGD  C27  N28   single    1.334  0.020  1.334
 FGD  C27  N29   double    1.312  0.020  1.312
 FGD  C30  N29   single    1.358  0.020  1.358
 FGD  C30  O31   double    1.226  0.020  1.226
 FGD  C13  H131  single    0.930  0.020  1.080
 FGD  C15  H151  single    0.930  0.020  1.080
 FGD  C21  H211  single    0.930  0.020  1.080
 FGD  C24  H241  single    0.930  0.020  1.080
 FGD  C04  H041  single    0.970  0.020  1.090
 FGD  C05  H052  single    0.970  0.020  1.090
 FGD  C05  H051  single    0.970  0.020  1.090
 FGD  C06  H061  single    0.970  0.020  1.090
 FGD  C06  H062  single    0.970  0.020  1.090
 FGD  C14  H141  single    0.930  0.020  1.080
 FGD  C16  H161  single    0.930  0.020  1.080
 FGD  C19  H192  single    0.970  0.020  1.090
 FGD  C19  H191  single    0.970  0.020  1.090
 FGD  C25  H251  single    0.930  0.020  1.080
 FGD  N10  H101  single    0.860  0.020  1.020
 FGD  N18  H181  single    0.890  0.020  1.040
 FGD  N26  H261  single    0.860  0.020  1.020
 FGD  N28  H281  single    0.860  0.020  1.020
 FGD  N28  H283  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
 FGD  H131  C13  C14   118.96  3.000
 FGD  H131  C13  C12   119.45  3.000
 FGD  C14   C13  C12   121.59  3.000
 FGD  H151  C15  C16   117.01  3.000
 FGD  H151  C15  C12   121.15  3.000
 FGD  C16   C15  C12   121.83  3.000
 FGD  N18   C17  C16   122.65  3.000
 FGD  N18   C17  C14   119.63  3.000
 FGD  C16   C17  C14   117.70  3.000
 FGD  C25   C20  C19   120.10  3.000
 FGD  C25   C20  C21   118.61  3.000
 FGD  C19   C20  C21   121.29  3.000
 FGD  H211  C21  C22   118.76  3.000
 FGD  H211  C21  C20   120.08  3.000
 FGD  C22   C21  C20   121.16  3.000
 FGD  C30   C22  C23   118.79  3.000
 FGD  C30   C22  C21   122.08  3.000
 FGD  C23   C22  C21   119.13  3.000
 FGD  H241  C24  C25   120.60  3.000
 FGD  H241  C24  C23   120.27  3.000
 FGD  C25   C24  C23   119.13  3.000
 FGD  O03   C02  O01   127.22  3.000
 FGD  O03   C02  C04   114.80  3.000
 FGD  O01   C02  C04   117.97  3.000
 FGD  H041  C04  N10   108.19  3.000
 FGD  H041  C04  C05   107.88  3.000
 FGD  N10   C04  C05   109.64  3.000
 FGD  H041  C04  C02   107.69  3.000
 FGD  N10   C04  C02   112.53  3.000
 FGD  C05   C04  C02   110.75  3.000
 FGD  H051  C05  H052  106.12  3.000
 FGD  H051  C05  C06   110.22  3.000
 FGD  H052  C05  C06   109.62  3.000
 FGD  H051  C05  C04   109.30  3.000
 FGD  H052  C05  C04   107.72  3.000
 FGD  C06   C05  C04   113.56  3.000
 FGD  H062  C06  H061  104.78  3.000
 FGD  H062  C06  C07   107.85  3.000
 FGD  H061  C06  C07   108.16  3.000
 FGD  H062  C06  C05   109.11  3.000
 FGD  H061  C06  C05   110.70  3.000
 FGD  C07   C06  C05   115.65  3.000
 FGD  O09   C07  O08   126.18  3.000
 FGD  O09   C07  C06   115.84  3.000
 FGD  O08   C07  C06   117.98  3.000
 FGD  C11   C12  C15   124.10  3.000
 FGD  C11   C12  C13   118.50  3.000
 FGD  C15   C12  C13   117.38  3.000
 FGD  H141  C14  C17   119.46  3.000
 FGD  H141  C14  C13   119.61  3.000
 FGD  C17   C14  C13   120.93  3.000
 FGD  H161  C16  C17   120.88  3.000
 FGD  H161  C16  C15   118.56  3.000
 FGD  C17   C16  C15   120.56  3.000
 FGD  H191  C19  H192  106.70  3.000
 FGD  H191  C19  N18   111.96  3.000
 FGD  H192  C19  N18   109.04  3.000
 FGD  H191  C19  C20   109.87  3.000
 FGD  H192  C19  C20   109.00  3.000
 FGD  N18   C19  C20   110.17  3.000
 FGD  N26   C23  C24   121.30  3.000
 FGD  N26   C23  C22   118.14  3.000
 FGD  C24   C23  C22   120.56  3.000
 FGD  H251  C25  C24   118.99  3.000
 FGD  H251  C25  C20   119.59  3.000
 FGD  C24   C25  C20   121.42  3.000
 FGD  N29   C27  N28   119.37  3.000
 FGD  N29   C27  N26   123.58  3.000
 FGD  N28   C27  N26   117.04  3.000
 FGD  O31   C30  N29   121.07  3.000
 FGD  O31   C30  C22   120.93  3.000
 FGD  N29   C30  C22   118.01  3.000
 FGD  H101  N10  C11   118.76  3.000
 FGD  H101  N10  C04   116.76  3.000
 FGD  C11   N10  C04   122.40  3.000
 FGD  H181  N18  C19   114.98  3.000
 FGD  H181  N18  C17   115.27  3.000
 FGD  C19   N18  C17   122.47  3.000
 FGD  H261  N26  C27   120.11  3.000
 FGD  H261  N26  C23   119.03  3.000
 FGD  C27   N26  C23   120.85  3.000
 FGD  H283  N28  H281  117.92  3.000
 FGD  H283  N28  C27   118.71  3.000
 FGD  H281  N28  C27   122.58  3.000
 FGD  C30   N29  C27   120.62  3.000
 FGD  O32   C11  N10   122.28  3.000
 FGD  O32   C11  C12   120.63  3.000
 FGD  N10   C11  C12   117.04  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
 FGD  CONST_01  C16   C15  C12  C13     0.00   0.0  0
 FGD  CONST_02  C16   C17  C14  C13     0.00   0.0  0
 FGD  CONST_03  C14   C13  C12  C15     0.00   0.0  0
 FGD  CONST_04  C14   C17  C16  C15     0.00   0.0  0
 FGD  CONST_05  C12   C13  C14  C17     0.00   0.0  0
 FGD  CONST_06  C12   C15  C16  C17     0.00   0.0  0
 FGD  CONST_07  C23   C22  C21  C20     0.00   0.0  0
 FGD  CONST_08  C23   C24  C25  C20     0.00   0.0  0
 FGD  CONST_09  C24   C25  C20  C21     0.00   0.0  0
 FGD  CONST_10  C24   C23  C22  C21     0.00   0.0  0
 FGD  CONST_11  C25   C20  C21  C22     0.00   0.0  0
 FGD  CONST_12  C25   C24  C23  C22     0.00   0.0  0
 FGD  CONST_13  N29   C27  N26  C23     0.00   0.0  0
 FGD  CONST_14  N26   C27  N29  C30     0.00   0.0  0
 FGD  CONST_15  N18   C17  C14  C13   180.00   0.0  0
 FGD  CONST_16  N18   C17  C16  C15   180.00   0.0  0
 FGD  CONST_17  C19   C20  C21  C22   180.00   0.0  0
 FGD  CONST_18  C19   C20  C25  C24   180.00   0.0  0
 FGD  CONST_19  C14   C13  C12  C11   180.00   0.0  0
 FGD  CONST_20  C16   C15  C12  C11   180.00   0.0  0
 FGD  CONST_21  N28   C27  N26  C23   180.00   0.0  0
 FGD  CONST_22  N28   C27  N29  C30   180.00   0.0  0
 FGD  CONST_23  H151  C15  C12  C13   180.00   0.0  0
 FGD  CONST_24  H131  C13  C12  C15   180.00   0.0  0
 FGD  CONST_25  H241  C24  C25  C20   180.00   0.0  0
 FGD  CONST_26  H251  C25  C20  C21   180.00   0.0  0
 FGD  CONST_27  H141  C14  C13  C12   180.00   0.0  0
 FGD  CONST_28  H161  C16  C15  C12   180.00   0.0  0
 FGD  CONST_29  H211  C21  C22  C23   180.00   0.0  0
 FGD  CONST_30  H261  N26  C27  N29   180.00   0.0  0
 FGD  CONST_31  C19   N18  C17  C14   180.00   0.0  0
 FGD  CONST_34  H281  N28  C27  N26     0.00   0.0  0
 FGD  CONST_35  H283  N28  C27  N26   180.00   0.0  0
 FGD  CONST_36  C12   C11  N10  C04   180.00   0.0  0
 FGD  CONST_37  H101  N10  C11  C12     0.00   0.0  0
 FGD  CONST_38  O32   C11  N10  C04     0.00   0.0  0
 FGD  Var_01    N10   C11  C12  C13  -159.62  30.0  2
 FGD  Var_02    C20   C19  N18  C17   175.88  30.0  1
 FGD  Var_03    N18   C19  C20  C21   112.52  30.0  2
 FGD  Var_04    C07   C06  C05  C04   174.77  30.0  3
 FGD  Var_05    O08   C07  C06  C05    -6.32  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
 FGD  chir_01  C04  C02  C05  N10  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
 FGD  plan-1  C13   0.020
 FGD  plan-1  C15   0.020
 FGD  plan-1  C17   0.020
 FGD  plan-1  C12   0.020
 FGD  plan-1  C14   0.020
 FGD  plan-1  C16   0.020
 FGD  plan-1  N18   0.020
 FGD  plan-1  H131  0.020
 FGD  plan-1  H151  0.020
 FGD  plan-1  H141  0.020
 FGD  plan-1  H161  0.020
 FGD  plan-1  C11   0.020
 FGD  plan-2  C06   0.020
 FGD  plan-2  C07   0.020
 FGD  plan-2  O08   0.020
 FGD  plan-2  O09   0.020
 FGD  plan-3  C20   0.020
 FGD  plan-3  C21   0.020
 FGD  plan-3  C22   0.020
 FGD  plan-3  C24   0.020
 FGD  plan-3  C19   0.020
 FGD  plan-3  C23   0.020
 FGD  plan-3  C25   0.020
 FGD  plan-3  C27   0.020
 FGD  plan-3  C30   0.020
 FGD  plan-3  N26   0.020
 FGD  plan-3  N28   0.020
 FGD  plan-3  N29   0.020
 FGD  plan-3  O31   0.020
 FGD  plan-3  H211  0.020
 FGD  plan-3  H241  0.020
 FGD  plan-3  H251  0.020
 FGD  plan-3  H261  0.020
 FGD  plan-3  H281  0.020
 FGD  plan-3  H283  0.020
 FGD  plan-4  C04   0.020
 FGD  plan-4  C12   0.020
 FGD  plan-4  N10   0.020
 FGD  plan-4  O32   0.020
 FGD  plan-4  H101  0.020
 FGD  plan-4  C11   0.020
 FGD  plan-5  C17   0.020
 FGD  plan-5  C19   0.020
 FGD  plan-5  N18   0.020
 FGD  plan-5  H181  0.020
 FGD  plan-6  C02   0.020
 FGD  plan-6  C04   0.020
 FGD  plan-6  O01   0.020
 FGD  plan-6  O03   0.020

