# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 19:13:32 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 1-phenyl-3-[4-(1H-tetrazol-5-yl)phenyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1ccccc1)Nc2ccc(cc2)c3[nH]nnn3
#
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
 3GG  3GG  1-phenyl-3-[4-(1H-tetrazol-5-yl)phenyl]urea  ligand  33  21  .  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_3GG
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
 3GG  O21  O  O     0  -0.488   1.7552  -1.1513  -0.1333
 3GG  C8   C  C     0   0.739   1.8753   0.0438   0.0576
 3GG  N7   N  NH1   0  -0.786   3.0776   0.6728   0.2254
 3GG  C3   C  CR6   0   0.364   4.3413   0.0734   0.1573
 3GG  C4   C  CR16  0  -0.335   5.4000   0.8533  -0.3106
 3GG  C5   C  CR16  0  -0.247   6.6860   0.3395  -0.3582
 3GG  C6   C  CR16  0  -0.271   6.9362  -0.9644   0.0481
 3GG  C1   C  CR16  0  -0.251   5.8836  -1.7387   0.5159
 3GG  C2   C  CR16  0  -0.296   4.5931  -1.2315   0.5820
 3GG  N9   N  NH1   0  -0.791   0.8179   0.9170   0.1371
 3GG  C10  C  CR6   0   0.390  -0.5363   0.6433   0.0238
 3GG  C11  C  CR16  0  -0.341  -1.4118   1.7071   0.2804
 3GG  C12  C  CR16  0  -0.261  -2.7762   1.5434   0.1927
 3GG  C13  C  CR6   0   0.035  -3.3211   0.3068  -0.1560
 3GG  C14  C  CR16  0  -0.271  -2.4511  -0.7476  -0.4178
 3GG  C15  C  CR16  0  -0.300  -1.0782  -0.5952  -0.3331
 3GG  C16  C  CR5   0   0.500  -4.7631   0.1567  -0.2379
 3GG  N17  N  NR15  0  -0.509  -5.4413  -0.9782  -0.4371
 3GG  N18  N  N     0  -0.076  -6.7375  -0.7154  -0.4468
 3GG  N19  N  N     0  -0.140  -6.8498   0.5389  -0.2590
 3GG  N20  N  N     0  -0.349  -5.6583   1.1155  -0.1256
 3GG  H1   H  HNH1  0   0.413   3.0855   1.6816   0.2106
 3GG  H2   H  HCR6  0   0.268   5.2136   1.8683  -0.6414
 3GG  H3   H  HCR6  0   0.259   7.4932   0.9622  -0.7219
 3GG  H4   H  HCR6  0   0.255   7.9388  -1.3688   0.0074
 3GG  H5   H  HCR6  0   0.258   6.0658  -2.7526   0.8483
 3GG  H6   H  HCR6  0   0.268   3.8008  -1.8502   0.9734
 3GG  H7   H  HNH1  0   0.419   1.0314   1.8779   0.3583
 3GG  H8   H  HCR6  0   0.280  -1.0130   2.6744   0.5608
 3GG  H9   H  HCR6  0   0.269  -3.4240   2.3836   0.4036
 3GG  H10  H  HCR6  0   0.257  -2.8271  -1.7210  -0.7064
 3GG  H11  H  HCR6  0   0.291  -0.4462  -1.4399  -0.5481
 3GG  H12  H  HNR5  0   0.449  -5.1148  -1.9262  -0.5582

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
 3GG  C1   C6   aromatic  1.388  0.020  1.388
 3GG  C1   C2   aromatic  1.388  0.020  1.388
 3GG  C6   C5   aromatic  1.388  0.020  1.388
 3GG  C2   C3   aromatic  1.395  0.020  1.395
 3GG  C5   C4   aromatic  1.386  0.020  1.386
 3GG  O21  C8   double    1.216  0.020  1.216
 3GG  C3   C4   aromatic  1.396  0.020  1.396
 3GG  C3   N7   single    1.400  0.020  1.400
 3GG  C8   N7   single    1.367  0.020  1.367
 3GG  C8   N9   single    1.374  0.020  1.374
 3GG  C15  C14  aromatic  1.384  0.020  1.384
 3GG  C15  C10  aromatic  1.398  0.020  1.398
 3GG  C14  C13  aromatic  1.392  0.020  1.392
 3GG  N9   C10  single    1.386  0.020  1.386
 3GG  C10  C11  aromatic  1.401  0.020  1.401
 3GG  N20  N19  aromatic  1.330  0.020  1.330
 3GG  N20  C16  aromatic  1.317  0.020  1.317
 3GG  C13  C16  single    1.452  0.020  1.452
 3GG  C13  C12  aromatic  1.396  0.020  1.396
 3GG  N19  N18  aromatic  1.273  0.020  1.273
 3GG  C16  N17  aromatic  1.337  0.020  1.337
 3GG  C11  C12  aromatic  1.377  0.020  1.377
 3GG  N18  N17  aromatic  1.323  0.020  1.323
 3GG  N7   H1   single    0.860  0.020  1.020
 3GG  C4   H2   single    0.930  0.020  1.080
 3GG  C5   H3   single    0.930  0.020  1.080
 3GG  C6   H4   single    0.930  0.020  1.080
 3GG  C1   H5   single    0.930  0.020  1.080
 3GG  C2   H6   single    0.930  0.020  1.080
 3GG  N9   H7   single    0.860  0.020  1.020
 3GG  C11  H8   single    0.930  0.020  1.080
 3GG  C12  H9   single    0.930  0.020  1.080
 3GG  C14  H10  single    0.930  0.020  1.080
 3GG  C15  H11  single    0.930  0.020  1.080
 3GG  N17  H12  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
 3GG  N9   C8   N7   112.17  3.000
 3GG  N9   C8   O21  123.89  3.000
 3GG  N7   C8   O21  123.93  3.000
 3GG  H1   N7   C3   114.85  3.000
 3GG  H1   N7   C8   117.71  3.000
 3GG  C3   N7   C8   126.20  3.000
 3GG  C2   C3   C4   119.19  3.000
 3GG  C4   C3   N7   117.49  3.000
 3GG  C2   C3   N7   123.26  3.000
 3GG  H2   C4   C5   119.77  3.000
 3GG  H2   C4   C3   119.68  3.000
 3GG  C5   C4   C3   120.55  3.000
 3GG  H3   C5   C6   120.28  3.000
 3GG  H3   C5   C4   119.36  3.000
 3GG  C6   C5   C4   120.36  3.000
 3GG  H4   C6   C1   120.47  3.000
 3GG  H4   C6   C5   120.46  3.000
 3GG  C1   C6   C5   119.07  3.000
 3GG  H5   C1   C2   118.95  3.000
 3GG  H5   C1   C6   119.89  3.000
 3GG  C2   C1   C6   121.15  3.000
 3GG  H6   C2   C1   119.37  3.000
 3GG  H6   C2   C3   120.95  3.000
 3GG  C1   C2   C3   119.67  3.000
 3GG  H7   N9   C10  114.37  3.000
 3GG  H7   N9   C8   117.08  3.000
 3GG  C10  N9   C8   128.45  3.000
 3GG  C15  C10  C11  118.49  3.000
 3GG  C11  C10  N9   116.46  3.000
 3GG  C15  C10  N9   125.05  3.000
 3GG  H8   C11  C12  119.17  3.000
 3GG  H8   C11  C10  119.69  3.000
 3GG  C12  C11  C10  121.14  3.000
 3GG  H9   C12  C13  120.21  3.000
 3GG  H9   C12  C11  119.25  3.000
 3GG  C13  C12  C11  120.54  3.000
 3GG  C16  C13  C14  122.13  3.000
 3GG  C16  C13  C12  119.57  3.000
 3GG  C14  C13  C12  118.30  3.000
 3GG  H10  C14  C15  117.38  3.000
 3GG  H10  C14  C13  120.94  3.000
 3GG  C15  C14  C13  121.68  3.000
 3GG  H11  C15  C14  118.92  3.000
 3GG  H11  C15  C10  121.23  3.000
 3GG  C14  C15  C10  119.84  3.000
 3GG  N20  C16  N17  106.62  3.000
 3GG  N17  C16  C13  126.86  3.000
 3GG  N20  C16  C13  126.52  3.000
 3GG  H12  N17  N18  120.16  3.000
 3GG  H12  N17  C16  130.59  3.000
 3GG  N18  N17  C16  109.24  3.000
 3GG  N19  N18  N17  106.32  3.000
 3GG  N20  N19  N18  111.27  3.000
 3GG  N19  N20  C16  106.55  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
 3GG  CONST_01  C6   C1   C2   C3     0.00  0.0  0
 3GG  CONST_02  C6   C5   C4   C3     0.00  0.0  0
 3GG  CONST_03  C1   C6   C5   C4     0.00  0.0  0
 3GG  CONST_04  C1   C2   C3   C4     0.00  0.0  0
 3GG  CONST_05  C2   C1   C6   C5     0.00  0.0  0
 3GG  CONST_06  C2   C3   C4   C5     0.00  0.0  0
 3GG  CONST_07  C13  C14  C15  C10    0.00  0.0  0
 3GG  CONST_08  C13  C12  C11  C10    0.00  0.0  0
 3GG  CONST_09  C14  C15  C10  C11    0.00  0.0  0
 3GG  CONST_10  C14  C13  C12  C11    0.00  0.0  0
 3GG  CONST_11  C16  C13  C12  C11  180.00  0.0  0
 3GG  CONST_12  C15  C14  C13  C12    0.00  0.0  0
 3GG  CONST_13  N20  C16  C13  C12    0.00  0.0  0
 3GG  CONST_14  N17  C16  C13  C12  180.00  0.0  0
 3GG  CONST_15  C15  C10  C11  C12    0.00  0.0  0
 3GG  CONST_16  N19  N20  C16  C13  180.00  0.0  0
 3GG  CONST_17  N18  N17  C16  C13  180.00  0.0  0
 3GG  CONST_18  N20  C16  C13  C14  180.00  0.0  0
 3GG  CONST_19  N17  C16  C13  C14    0.00  0.0  0
 3GG  CONST_20  C16  C13  C14  C15  180.00  0.0  0
 3GG  CONST_21  N18  N19  N20  C16    0.00  0.0  0
 3GG  CONST_22  N19  N18  N17  C16    0.00  0.0  0
 3GG  CONST_23  N19  N20  C16  N17    0.00  0.0  0
 3GG  CONST_24  N20  N19  N18  N17    0.00  0.0  0
 3GG  CONST_25  N20  C16  N17  N18    0.00  0.0  0
 3GG  CONST_26  C1   C2   C3   N7   180.00  0.0  0
 3GG  CONST_27  C5   C4   C3   N7   180.00  0.0  0
 3GG  CONST_28  C14  C15  C10  N9   180.00  0.0  0
 3GG  CONST_29  C12  C11  C10  N9   180.00  0.0  0
 3GG  CONST_30  H5   C1   C2   C3   180.00  0.0  0
 3GG  CONST_31  H3   C5   C4   C3   180.00  0.0  0
 3GG  CONST_32  H4   C6   C5   C4   180.00  0.0  0
 3GG  CONST_33  H6   C2   C3   C4   180.00  0.0  0
 3GG  CONST_34  H2   C4   C5   C6   180.00  0.0  0
 3GG  CONST_35  H10  C14  C15  C10  180.00  0.0  0
 3GG  CONST_36  H9   C12  C11  C10  180.00  0.0  0
 3GG  CONST_37  H11  C15  C10  C11  180.00  0.0  0
 3GG  CONST_38  H12  N17  C16  C13    0.00  0.0  0
 3GG  CONST_39  H8   C11  C12  C13  180.00  0.0  0
 3GG  CONST_42  C15  C10  N9   C8     0.00  0.0  0
 3GG  CONST_43  C11  C10  N9   C8   180.00  0.0  0
 3GG  CONST_45  H7   N9   C10  C11    0.00  0.0  0
 3GG  CONST_46  C3   N7   C8   O21    0.00  0.0  0
 3GG  CONST_47  C10  N9   C8   O21    0.00  0.0  0
 3GG  CONST_48  C10  N9   C8   N7   180.00  0.0  0
 3GG  CONST_49  N9   C8   N7   C3   180.00  0.0  0

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
 3GG  plan-1  C13  0.020
 3GG  plan-1  C16  0.020
 3GG  plan-1  N17  0.020
 3GG  plan-1  N18  0.020
 3GG  plan-1  N19  0.020
 3GG  plan-1  N20  0.020
 3GG  plan-1  H12  0.020
 3GG  plan-2  N7   0.020
 3GG  plan-2  C3   0.020
 3GG  plan-2  C4   0.020
 3GG  plan-2  C5   0.020
 3GG  plan-2  C6   0.020
 3GG  plan-2  C1   0.020
 3GG  plan-2  C2   0.020
 3GG  plan-2  H2   0.020
 3GG  plan-2  H3   0.020
 3GG  plan-2  H4   0.020
 3GG  plan-2  H5   0.020
 3GG  plan-2  H6   0.020
 3GG  plan-3  N9   0.020
 3GG  plan-3  C10  0.020
 3GG  plan-3  C11  0.020
 3GG  plan-3  C12  0.020
 3GG  plan-3  C13  0.020
 3GG  plan-3  C14  0.020
 3GG  plan-3  C15  0.020
 3GG  plan-3  C16  0.020
 3GG  plan-3  H8   0.020
 3GG  plan-3  H9   0.020
 3GG  plan-3  H10  0.020
 3GG  plan-3  H11  0.020
 3GG  plan-4  O21  0.020
 3GG  plan-4  C8   0.020
 3GG  plan-4  N7   0.020
 3GG  plan-4  C3   0.020
 3GG  plan-4  N9   0.020
 3GG  plan-4  C10  0.020
 3GG  plan-4  H1   0.020
 3GG  plan-4  H7   0.020

