# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 01:13:25 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 2-(tert-butylamino)-1-(2-carboxy-6-chloro-1H-indol-3-yl)-1-[(3,4-difluorobenzyl)(formyl)amino]-2-oxoethylium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NC(=O)[C+](N(Cc1ccc(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
#
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
 07G  07G  2-(tert-butylamino)-1-(2-carboxy-6-chloro-1H-indol-3-yl)-1-[(3,4-difluorobenzyl)(formyl)amino]-2-oxoethylium  ligand  54  33  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_07G
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
 07G  C3   C   CR16  0  -0.447   2.5832   2.4185   1.3321
 07G  C4   C   CR6   0   0.423   3.8638   2.5377   0.8328
 07G  F1   F   F     0  -0.297   4.8382   3.0390   1.5916
 07G  C5   C   CR6   0   0.399   4.1577   2.1357  -0.4595
 07G  F2   F   F     0  -0.296   5.4070   2.2562  -0.9074
 07G  C6   C   CR16  0  -0.388   3.1699   1.6181  -1.2719
 07G  C1   C   CR16  0  -0.312   1.8785   1.5027  -0.7784
 07G  C2   C   CR6   0   0.146   1.5781   1.8960   0.5238
 07G  C7   C   CH2   0  -0.509   0.1936   1.6884   1.0750
 07G  N1   N   N     0  -0.506   0.0409   0.2707   1.4731
 07G  C8   C   C1    0   0.284   0.5163  -0.1176   2.7247
 07G  O1   O   O     0  -0.372   0.4325  -1.2424   3.1313
 07G  C9   C   C     1   0.226  -0.3463  -0.6734   0.5706
 07G  C10  C   C     0   0.519   0.4639  -1.9583   0.4450
 07G  O2   O   O     0  -0.447  -0.1340  -3.0113   0.3134
 07G  N3   N   NH1   0  -0.631   1.7781  -1.7630   0.4393
 07G  C20  C   CT    0   0.083   2.8252  -2.7992   0.3747
 07G  C22  C   CH3   0  -0.693   4.1501  -2.0460   0.4728
 07G  C23  C   CH3   0  -0.645   2.6916  -3.7512   1.5621
 07G  C21  C   CH3   0  -0.635   2.7543  -3.5616  -0.9469
 07G  C11  C   CR5   0   0.003  -1.4583  -0.5053  -0.2107
 07G  C14  C   CR56  0   0.141  -2.6402   0.3044   0.0402
 07G  C15  C   CR16  0  -0.367  -3.0312   1.1862   1.0401
 07G  C16  C   CR16  0  -0.180  -4.3109   1.7152   0.9994
 07G  C17  C   CR6   0  -0.057  -5.1983   1.3591  -0.0162
 07G  CL1  CL  CL    0  -0.089  -6.7789   2.0468  -0.0251
 07G  C18  C   CR16  0  -0.225  -4.8538   0.4581  -1.0098
 07G  C13  C   CR56  0   0.359  -3.5704  -0.0444  -0.9425
 07G  N2   N   NR15  0  -0.675  -2.9776  -0.9875  -1.7735
 07G  C12  C   CR5   0   0.337  -1.7636  -1.2727  -1.3783
 07G  C19  C   C     0   0.502  -0.8325  -2.0667  -2.2347
 07G  O4   O   OH1   0  -0.564  -1.4189  -3.1251  -2.7322
 07G  O3   O   O     0  -0.376   0.2791  -1.6713  -2.4442
 07G  H1   H   HCR6  0   0.303   2.3790   2.7405   2.3460
 07G  H2   H   HCR6  0   0.309   3.4086   1.3129  -2.2820
 07G  H3   H   HCR6  0   0.284   1.1047   1.1084  -1.4264
 07G  H4   H   HCH2  0   0.334   0.0071   2.3136   1.9463
 07G  H5   H   HCH2  0   0.336  -0.5595   1.9336   0.3303
 07G  H6   H   H     0   0.260   0.9315   0.7210   3.2961
 07G  H8   H   HNH1  0   0.403   2.1077  -0.8089   0.4430
 07G  H9   H   HCH3  0   0.244   4.2263  -1.5032   1.4172
 07G  H10  H   HCH3  0   0.258   4.9834  -2.7454   0.4253
 07G  H11  H   HCH3  0   0.238   4.2696  -1.3342  -0.3476
 07G  H12  H   HCH3  0   0.244   1.7738  -4.3349   1.5178
 07G  H13  H   HCH3  0   0.239   3.5295  -4.4489   1.5598
 07G  H14  H   HCH3  0   0.236   2.7087  -3.2034   2.5047
 07G  H15  H   HCH3  0   0.235   2.8359  -2.8845  -1.7969
 07G  H16  H   HCH3  0   0.234   3.5783  -4.2744  -0.9989
 07G  H17  H   HCH3  0   0.241   1.8244  -4.1200  -1.0406
 07G  H18  H   HCR6  0   0.286  -2.3771   1.4736   1.8502
 07G  H19  H   HCR6  0   0.304  -4.6230   2.4100   1.7662
 07G  H20  H   HCR6  0   0.319  -5.5484   0.1559  -1.7810
 07G  H21  H   HNR5  0   0.469  -3.4172  -1.3646  -2.6069
 07G  H22  H   HOH1  0   0.513  -0.8392  -3.5927  -3.3566

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
 07G  C3   H1   single    0.930  0.020  1.080
 07G  C4   F1   single    1.333  0.020  1.333
 07G  C4   C3   aromatic  1.380  0.020  1.380
 07G  C5   C4   aromatic  1.385  0.020  1.385
 07G  F2   C5   single    1.333  0.020  1.333
 07G  C6   C5   aromatic  1.380  0.020  1.380
 07G  C6   C1   aromatic  1.387  0.020  1.387
 07G  C6   H2   single    0.930  0.020  1.080
 07G  C1   C2   aromatic  1.393  0.020  1.393
 07G  C1   H3   single    0.930  0.020  1.080
 07G  C2   C3   aromatic  1.392  0.020  1.392
 07G  C2   C7   single    1.505  0.020  1.505
 07G  C7   H4   single    0.970  0.020  1.090
 07G  C7   H5   single    0.970  0.020  1.090
 07G  N1   C8   single    1.394  0.020  1.394
 07G  N1   C7   single    1.480  0.020  1.480
 07G  C8   O1   double    1.199  0.020  1.199
 07G  C8   H6   single    0.930  0.020  1.080
 07G  C9   N1   single    1.362  0.020  1.362
 07G  C10  C9   single    1.524  0.020  1.524
 07G  C10  O2   double    1.218  0.020  1.218
 07G  N3   C10  single    1.329  0.020  1.329
 07G  N3   H8   single    0.860  0.020  1.020
 07G  C20  N3   single    1.475  0.020  1.475
 07G  C20  C21  single    1.527  0.020  1.527
 07G  C20  C22  single    1.527  0.020  1.527
 07G  C22  H9   single    0.970  0.020  1.090
 07G  C22  H10  single    0.970  0.020  1.090
 07G  C22  H11  single    0.970  0.020  1.090
 07G  C23  C20  single    1.528  0.020  1.528
 07G  C23  H12  single    0.970  0.020  1.090
 07G  C23  H13  single    0.970  0.020  1.090
 07G  C23  H14  single    0.970  0.020  1.090
 07G  C21  H15  single    0.970  0.020  1.090
 07G  C21  H16  single    0.970  0.020  1.090
 07G  C21  H17  single    0.970  0.020  1.090
 07G  C11  C9   single    1.369  0.020  1.369
 07G  C14  C11  aromatic  1.454  0.020  1.454
 07G  C14  C15  aromatic  1.389  0.020  1.389
 07G  C15  H18  single    0.930  0.020  1.080
 07G  C16  C15  aromatic  1.385  0.020  1.385
 07G  C16  H19  single    0.930  0.020  1.080
 07G  C17  C16  aromatic  1.395  0.020  1.395
 07G  CL1  C17  single    1.724  0.020  1.724
 07G  C18  C13  aromatic  1.380  0.020  1.380
 07G  C18  C17  aromatic  1.385  0.020  1.385
 07G  C18  H20  single    0.930  0.020  1.080
 07G  C13  C14  aromatic  1.397  0.020  1.397
 07G  N2   C13  aromatic  1.390  0.020  1.390
 07G  N2   C12  aromatic  1.308  0.020  1.308
 07G  N2   H21  single    0.860  0.020  1.020
 07G  C12  C11  aromatic  1.430  0.020  1.430
 07G  C19  C12  single    1.494  0.020  1.494
 07G  C19  O4   single    1.308  0.020  1.308
 07G  O4   H22  single    0.850  0.020  0.980
 07G  O3   C19  double    1.198  0.020  1.198

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
 07G  H1   C3   C2   121.28  3.000
 07G  C2   C3   C4   119.51  3.000
 07G  H1   C3   C4   119.21  3.000
 07G  C5   C4   F1   119.02  3.000
 07G  C5   C4   C3   120.64  3.000
 07G  F1   C4   C3   120.33  3.000
 07G  C6   C5   F2   120.48  3.000
 07G  C6   C5   C4   120.42  3.000
 07G  F2   C5   C4   119.10  3.000
 07G  H2   C6   C1   120.93  3.000
 07G  H2   C6   C5   119.84  3.000
 07G  C1   C6   C5   119.22  3.000
 07G  H3   C1   C2   120.51  3.000
 07G  H3   C1   C6   118.83  3.000
 07G  C2   C1   C6   120.65  3.000
 07G  C7   C2   C1   120.13  3.000
 07G  C7   C2   C3   120.24  3.000
 07G  C1   C2   C3   119.55  3.000
 07G  H5   C7   H4   107.46  3.000
 07G  H5   C7   N1   109.19  3.000
 07G  H4   C7   N1   108.49  3.000
 07G  N1   C7   C2   109.01  3.000
 07G  H5   C7   C2   110.81  3.000
 07G  H4   C7   C2   111.82  3.000
 07G  C9   N1   C8   119.91  3.000
 07G  C9   N1   C7   120.99  3.000
 07G  C8   N1   C7   118.23  3.000
 07G  H6   C8   O1   124.56  3.000
 07G  H6   C8   N1   112.58  3.000
 07G  O1   C8   N1   122.82  3.000
 07G  C11  C9   C10  119.21  3.000
 07G  C11  C9   N1   121.58  3.000
 07G  C10  C9   N1   119.20  3.000
 07G  N3   C10  O2   127.74  3.000
 07G  N3   C10  C9   113.71  3.000
 07G  O2   C10  C9   118.48  3.000
 07G  H8   N3   C20  115.62  3.000
 07G  C20  N3   C10  126.82  3.000
 07G  H8   N3   C10  117.51  3.000
 07G  C21  C20  C23  110.94  3.000
 07G  C23  C20  C22  109.47  3.000
 07G  C21  C20  C22  110.00  3.000
 07G  C23  C20  N3   109.98  3.000
 07G  C22  C20  N3   105.47  3.000
 07G  C21  C20  N3   110.84  3.000
 07G  H11  C22  H10  107.57  3.000
 07G  H11  C22  H9   108.54  3.000
 07G  H10  C22  H9   107.68  3.000
 07G  H11  C22  C20  111.59  3.000
 07G  H10  C22  C20  110.14  3.000
 07G  H9   C22  C20  111.18  3.000
 07G  H14  C23  H13  108.14  3.000
 07G  H14  C23  H12  108.52  3.000
 07G  H13  C23  H12  107.74  3.000
 07G  H14  C23  C20  110.94  3.000
 07G  H13  C23  C20  109.26  3.000
 07G  H12  C23  C20  112.10  3.000
 07G  H17  C21  H16  107.82  3.000
 07G  H17  C21  H15  108.39  3.000
 07G  H16  C21  H15  108.20  3.000
 07G  H17  C21  C20  111.72  3.000
 07G  H16  C21  C20  109.41  3.000
 07G  H15  C21  C20  111.18  3.000
 07G  C12  C11  C14  105.43  3.000
 07G  C12  C11  C9   124.98  3.000
 07G  C14  C11  C9   129.04  3.000
 07G  C13  C14  C15  118.50  3.000
 07G  C13  C14  C11  106.30  3.000
 07G  C15  C14  C11  134.93  3.000
 07G  H18  C15  C16  118.67  3.000
 07G  C16  C15  C14  118.77  3.000
 07G  H18  C15  C14  122.56  3.000
 07G  H19  C16  C17  119.79  3.000
 07G  C17  C16  C15  120.77  3.000
 07G  H19  C16  C15  119.43  3.000
 07G  C18  C17  CL1  118.94  3.000
 07G  C18  C17  C16  122.02  3.000
 07G  CL1  C17  C16  119.03  3.000
 07G  H20  C18  C13  122.04  3.000
 07G  H20  C18  C17  122.27  3.000
 07G  C13  C18  C17  115.68  3.000
 07G  N2   C13  C18  127.93  3.000
 07G  N2   C13  C14  107.81  3.000
 07G  C18  C13  C14  124.23  3.000
 07G  H21  N2   C12  124.68  3.000
 07G  H21  N2   C13  123.94  3.000
 07G  C12  N2   C13  111.30  3.000
 07G  C19  C12  N2   121.41  3.000
 07G  C19  C12  C11  128.34  3.000
 07G  N2   C12  C11  109.13  3.000
 07G  O3   C19  O4   128.04  3.000
 07G  O3   C19  C12  120.21  3.000
 07G  O4   C19  C12  111.64  3.000
 07G  H22  O4   C19  111.48  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
 07G  CONST_01  C6   C5   C4   C3     0.00   0.0  0
 07G  CONST_02  C6   C1   C2   C3     0.00   0.0  0
 07G  CONST_03  C1   C2   C3   C4     0.00   0.0  0
 07G  CONST_04  C1   C6   C5   C4     0.00   0.0  0
 07G  CONST_05  C2   C3   C4   C5     0.00   0.0  0
 07G  CONST_06  C2   C1   C6   C5     0.00   0.0  0
 07G  CONST_07  C16  C15  C14  C11  180.00   0.0  0
 07G  CONST_08  C18  C13  C14  C11  180.00   0.0  0
 07G  CONST_09  N2   C13  C14  C11    0.00   0.0  0
 07G  CONST_10  C13  N2   C12  C11    0.00   0.0  0
 07G  CONST_11  N2   C12  C11  C14    0.00   0.0  0
 07G  CONST_12  C17  C16  C15  C14    0.00   0.0  0
 07G  CONST_13  C17  C18  C13  C14    0.00   0.0  0
 07G  CONST_14  C12  N2   C13  C14    0.00   0.0  0
 07G  CONST_15  C12  C11  C14  C15  180.00   0.0  0
 07G  CONST_16  C18  C13  C14  C15    0.00   0.0  0
 07G  CONST_17  N2   C13  C14  C15  180.00   0.0  0
 07G  CONST_18  C18  C17  C16  C15    0.00   0.0  0
 07G  CONST_19  C13  C14  C15  C16    0.00   0.0  0
 07G  CONST_20  C13  C18  C17  C16    0.00   0.0  0
 07G  CONST_21  N2   C13  C18  C17  180.00   0.0  0
 07G  CONST_22  C12  N2   C13  C18  180.00   0.0  0
 07G  CONST_23  C12  C11  C14  C13    0.00   0.0  0
 07G  CONST_24  F2   C5   C4   C3   180.00   0.0  0
 07G  CONST_25  C7   C2   C3   C4   180.00   0.0  0
 07G  CONST_26  C2   C3   C4   F1   180.00   0.0  0
 07G  CONST_27  C6   C5   C4   F1   180.00   0.0  0
 07G  CONST_28  C1   C6   C5   F2   180.00   0.0  0
 07G  CONST_29  C7   C2   C1   C6   180.00   0.0  0
 07G  CONST_30  C15  C14  C11  C9     0.00   0.0  0
 07G  CONST_31  C13  C14  C11  C9   180.00   0.0  0
 07G  CONST_32  N2   C12  C11  C9   180.00   0.0  0
 07G  CONST_33  C19  C12  C11  C14  180.00   0.0  0
 07G  CONST_34  CL1  C17  C16  C15  180.00   0.0  0
 07G  CONST_35  C13  C18  C17  CL1  180.00   0.0  0
 07G  CONST_36  C19  C12  N2   C13  180.00   0.0  0
 07G  CONST_37  H3   C1   C2   C3   180.00   0.0  0
 07G  CONST_38  H2   C6   C5   C4   180.00   0.0  0
 07G  CONST_39  H1   C3   C4   C5   180.00   0.0  0
 07G  CONST_40  H18  C15  C14  C11    0.00   0.0  0
 07G  CONST_41  H21  N2   C12  C11  180.00   0.0  0
 07G  CONST_42  H19  C16  C15  C14  180.00   0.0  0
 07G  CONST_43  H20  C18  C13  C14  180.00   0.0  0
 07G  CONST_44  H22  O4   C19  C12  180.00   0.0  0
 07G  CONST_45  O1   C8   N1   C7   180.00   0.0  0
 07G  CONST_47  C9   N1   C8   O1     0.00   0.0  0
 07G  CONST_48  C20  N3   C10  C9   180.00   0.0  0
 07G  CONST_49  C20  N3   C10  O2     0.00   0.0  0
 07G  CONST_50  H8   N3   C10  C9     0.00   0.0  0
 07G  Var_01    N1   C7   C2   C3   -98.01  30.0  2
 07G  Var_02    C14  C11  C9   N1   -25.15  30.0  2
 07G  Var_03    O4   C19  C12  C11  147.01  30.0  2
 07G  Var_04    C8   N1   C7   C2    83.07  30.0  2
 07G  Var_05    C11  C9   N1   C7   -51.28  30.0  2
 07G  Var_06    C21  C20  N3   C10   63.94  30.0  3
 07G  Var_07    H15  C21  C20  N3    56.76  30.0  3
 07G  Var_08    H9   C22  C20  N3    61.13  30.0  3
 07G  Var_09    H12  C23  C20  N3    66.39  30.0  3

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
 07G  plan-1  C3   0.020
 07G  plan-1  C4   0.020
 07G  plan-1  F1   0.020
 07G  plan-1  C5   0.020
 07G  plan-1  F2   0.020
 07G  plan-1  C6   0.020
 07G  plan-1  C1   0.020
 07G  plan-1  C2   0.020
 07G  plan-1  C7   0.020
 07G  plan-1  H1   0.020
 07G  plan-1  H2   0.020
 07G  plan-1  H3   0.020
 07G  plan-2  C9   0.020
 07G  plan-2  C11  0.020
 07G  plan-2  C14  0.020
 07G  plan-2  C15  0.020
 07G  plan-2  C16  0.020
 07G  plan-2  C17  0.020
 07G  plan-2  CL1  0.020
 07G  plan-2  C18  0.020
 07G  plan-2  C13  0.020
 07G  plan-2  N2   0.020
 07G  plan-2  C12  0.020
 07G  plan-2  C19  0.020
 07G  plan-2  H18  0.020
 07G  plan-2  H19  0.020
 07G  plan-2  H20  0.020
 07G  plan-2  H21  0.020
 07G  plan-3  C7   0.020
 07G  plan-3  N1   0.020
 07G  plan-3  C8   0.020
 07G  plan-3  O1   0.020
 07G  plan-3  C9   0.020
 07G  plan-3  H6   0.020
 07G  plan-4  N1   0.020
 07G  plan-4  C9   0.020
 07G  plan-4  C10  0.020
 07G  plan-4  O2   0.020
 07G  plan-4  N3   0.020
 07G  plan-4  C20  0.020
 07G  plan-4  H8   0.020
 07G  plan-5  C12  0.020
 07G  plan-5  C19  0.020
 07G  plan-5  O4   0.020
 07G  plan-5  O3   0.020
 07G  plan-5  H22  0.020

