# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 03:21:37 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: (7-bromanyl-9-ethyl-carbazol-3-yl)methyl-methyl-azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1c2ccc(C[NH2+]C)cc2c3ccc(Br)cc13
#
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
 EY2  EY2  (7-bromanyl-9-ethyl-carbazol-3-yl)methyl-methyl-azanium  ligand  37  19  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EY2
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
 EY2  C01  C   CR16  0  -0.367  -0.6028   1.7011  -0.4587
 EY2  C02  C   CR16  0  -0.245  -1.9839   1.7212  -0.3762
 EY2  C03  C   CR6   0  -0.130  -2.6717   0.5498  -0.0435
 EY2  C04  C   CR16  0  -0.290  -2.0329  -0.6502   0.2113
 EY2  C05  C   CR56  0   0.365  -0.6436  -0.6475   0.1243
 EY2  C06  C   CR56  0   0.075   0.0788   0.5151  -0.2103
 EY2  N01  N   NR5   0  -0.626   0.2311  -1.6844   0.3317
 EY2  C07  C   CR56  0   0.094   1.4666   0.1389  -0.2160
 EY2  C08  C   CR56  0   0.353   1.5071  -1.2320   0.1125
 EY2  C09  C   CR16  0  -0.405   2.6463   0.8260  -0.4730
 EY2  C10  C   CR16  0  -0.303   2.7126  -1.9264   0.1728
 EY2  C11  C   CR16  0  -0.294   3.8719  -1.2215  -0.0891
 EY2  C12  C   CR6   0   0.064   3.8532   0.1451  -0.4092
 EY2  C13  C   CH2   0  -0.341  -0.1441  -3.0608   0.5789
 EY2  C14  C   CH3   0  -0.661  -0.3974  -3.8368  -0.7039
 EY2  C15  C   CH2   0  -0.397   5.1375   0.8701  -0.6578
 EY2  N02  N   NT2   1  -0.633   5.7116   1.3949   0.6202
 EY2  C16  C   CH3   0  -0.531   6.9938   2.1145   0.4475
 EY2  BR1  BR  BR    0  -0.046  -4.5582   0.6084   0.0561
 EY2  H1   H   HCR6  0   0.261  -0.0693   2.6059  -0.7208
 EY2  H2   H   HCR6  0   0.277  -2.5217   2.6381  -0.5735
 EY2  H3   H   HCR6  0   0.290  -2.5837  -1.5467   0.4633
 EY2  H4   H   HCR6  0   0.257   2.6248   1.8791  -0.7295
 EY2  H5   H   HCR6  0   0.274   2.7556  -2.9819   0.4063
 EY2  H6   H   HCR6  0   0.265   4.8198  -1.7451  -0.0531
 EY2  H7   H   HCH2  0   0.270   0.6478  -3.5291   1.1633
 EY2  H8   H   HCH2  0   0.269  -1.0302  -3.0627   1.2138
 EY2  H9   H   HCH3  0   0.236  -1.2166  -3.4000  -1.2754
 EY2  H10  H   HCH3  0   0.235   0.4904  -3.8507  -1.3362
 EY2  H11  H   HCH3  0   0.243  -0.6624  -4.8675  -0.4702
 EY2  H12  H   HCH2  0   0.314   5.8979   0.2243  -1.0937
 EY2  H13  H   HCH2  0   0.314   5.0002   1.7295  -1.3117
 EY2  H14  H   HNT2  0   0.471   5.0328   2.0129   1.0671
 EY2  H15  H   HNT2  0   0.470   5.8435   0.6221   1.2741
 EY2  H16  H   HCH3  0   0.289   7.7154   1.4374   0.0017
 EY2  H17  H   HCH3  0   0.289   6.8291   2.9687  -0.2011
 EY2  H18  H   HCH3  0   0.296   7.3420   2.4451   1.4202

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
 EY2  BR1  C03  single    1.890  0.020  1.890
 EY2  C02  C03  aromatic  1.399  0.020  1.399
 EY2  C02  C01  aromatic  1.384  0.020  1.384
 EY2  C03  C04  aromatic  1.383  0.020  1.383
 EY2  C01  C06  aromatic  1.390  0.020  1.390
 EY2  C04  C05  aromatic  1.392  0.020  1.392
 EY2  C06  C05  aromatic  1.409  0.020  1.409
 EY2  C06  C07  aromatic  1.438  0.020  1.438
 EY2  C05  N01  aromatic  1.372  0.020  1.372
 EY2  C07  C09  aromatic  1.389  0.020  1.389
 EY2  C07  C08  aromatic  1.410  0.020  1.410
 EY2  C09  C12  aromatic  1.387  0.020  1.387
 EY2  N01  C08  aromatic  1.371  0.020  1.371
 EY2  N01  C13  single    1.448  0.020  1.448
 EY2  C08  C10  aromatic  1.393  0.020  1.393
 EY2  C12  C15  single    1.496  0.020  1.496
 EY2  C12  C11  aromatic  1.404  0.020  1.404
 EY2  C13  C14  single    1.520  0.020  1.520
 EY2  C15  N02  single    1.496  0.020  1.496
 EY2  N02  C16  single    1.480  0.020  1.480
 EY2  C10  C11  aromatic  1.382  0.020  1.382
 EY2  C01  H1   single    0.930  0.020  1.080
 EY2  C02  H2   single    0.930  0.020  1.080
 EY2  C04  H3   single    0.930  0.020  1.080
 EY2  C09  H4   single    0.930  0.020  1.080
 EY2  C10  H5   single    0.930  0.020  1.080
 EY2  C11  H6   single    0.930  0.020  1.080
 EY2  C13  H7   single    0.970  0.020  1.090
 EY2  C13  H8   single    0.970  0.020  1.090
 EY2  C14  H9   single    0.970  0.020  1.090
 EY2  C14  H10  single    0.970  0.020  1.090
 EY2  C14  H11  single    0.970  0.020  1.090
 EY2  C15  H12  single    0.970  0.020  1.090
 EY2  C15  H13  single    0.970  0.020  1.090
 EY2  N02  H14  single    0.890  0.020  1.040
 EY2  N02  H15  single    0.890  0.020  1.040
 EY2  C16  H16  single    0.970  0.020  1.090
 EY2  C16  H17  single    0.970  0.020  1.090
 EY2  C16  H18  single    0.970  0.020  1.090

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
 EY2  H1   C01  C06  120.98  3.000
 EY2  H1   C01  C02  119.62  3.000
 EY2  C06  C01  C02  119.41  3.000
 EY2  H2   C02  C03  120.61  3.000
 EY2  H2   C02  C01  119.86  3.000
 EY2  C03  C02  C01  119.54  3.000
 EY2  BR1  C03  C04  118.57  3.000
 EY2  C04  C03  C02  122.91  3.000
 EY2  BR1  C03  C02  118.52  3.000
 EY2  H3   C04  C05  121.62  3.000
 EY2  H3   C04  C03  121.78  3.000
 EY2  C05  C04  C03  116.60  3.000
 EY2  N01  C05  C06  109.42  3.000
 EY2  N01  C05  C04  128.70  3.000
 EY2  C06  C05  C04  121.88  3.000
 EY2  C07  C06  C05  106.25  3.000
 EY2  C07  C06  C01  134.08  3.000
 EY2  C05  C06  C01  119.67  3.000
 EY2  C13  N01  C08  125.60  3.000
 EY2  C13  N01  C05  125.37  3.000
 EY2  C08  N01  C05  108.64  3.000
 EY2  C09  C07  C08  119.97  3.000
 EY2  C08  C07  C06  106.33  3.000
 EY2  C09  C07  C06  133.70  3.000
 EY2  C10  C08  C07  121.31  3.000
 EY2  C10  C08  N01  129.35  3.000
 EY2  C07  C08  N01  109.34  3.000
 EY2  H4   C09  C12  120.33  3.000
 EY2  H4   C09  C07  120.49  3.000
 EY2  C12  C09  C07  119.18  3.000
 EY2  H5   C10  C11  120.35  3.000
 EY2  H5   C10  C08  122.02  3.000
 EY2  C11  C10  C08  117.63  3.000
 EY2  H6   C11  C12  119.32  3.000
 EY2  H6   C11  C10  118.76  3.000
 EY2  C12  C11  C10  121.92  3.000
 EY2  C15  C12  C11  119.90  3.000
 EY2  C11  C12  C09  120.00  3.000
 EY2  C15  C12  C09  120.10  3.000
 EY2  H8   C13  H7   106.11  3.000
 EY2  H8   C13  C14  110.80  3.000
 EY2  H7   C13  C14  110.74  3.000
 EY2  H8   C13  N01  108.17  3.000
 EY2  H7   C13  N01  108.16  3.000
 EY2  C14  C13  N01  112.60  3.000
 EY2  H11  C14  H10  108.09  3.000
 EY2  H11  C14  H9   107.98  3.000
 EY2  H10  C14  H9   108.24  3.000
 EY2  H11  C14  C13  110.02  3.000
 EY2  H10  C14  C13  111.12  3.000
 EY2  H9   C14  C13  111.28  3.000
 EY2  H13  C15  H12  108.41  3.000
 EY2  H13  C15  N02  106.54  3.000
 EY2  H12  C15  N02  106.38  3.000
 EY2  H13  C15  C12  111.98  3.000
 EY2  H12  C15  C12  112.26  3.000
 EY2  N02  C15  C12  110.95  3.000
 EY2  H15  N02  H14  105.30  3.000
 EY2  H15  N02  C16  109.32  3.000
 EY2  H14  N02  C16  109.43  3.000
 EY2  H15  N02  C15  109.34  3.000
 EY2  H14  N02  C15  109.33  3.000
 EY2  C16  N02  C15  113.77  3.000
 EY2  H18  C16  H17  110.16  3.000
 EY2  H18  C16  H16  110.18  3.000
 EY2  H17  C16  H16  110.28  3.000
 EY2  H18  C16  N02  108.75  3.000
 EY2  H17  C16  N02  108.72  3.000
 EY2  H16  C16  N02  108.70  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
 EY2  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 EY2  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 EY2  CONST_03  N01  C05  C06  C01  180.00   0.0  0
 EY2  CONST_04  C09  C07  C06  C01    0.00   0.0  0
 EY2  CONST_05  C08  C07  C06  C01  180.00   0.0  0
 EY2  CONST_06  C05  C04  C03  C02    0.00   0.0  0
 EY2  CONST_07  C05  C06  C01  C02    0.00   0.0  0
 EY2  CONST_08  C07  C06  C01  C02  180.00   0.0  0
 EY2  CONST_09  C06  C01  C02  C03    0.00   0.0  0
 EY2  CONST_10  C06  C05  C04  C03    0.00   0.0  0
 EY2  CONST_11  N01  C05  C04  C03  180.00   0.0  0
 EY2  CONST_12  C07  C06  C05  C04  180.00   0.0  0
 EY2  CONST_13  C08  N01  C05  C04  180.00   0.0  0
 EY2  CONST_14  C09  C07  C06  C05  180.00   0.0  0
 EY2  CONST_15  C08  C07  C06  C05    0.00   0.0  0
 EY2  CONST_16  C07  C08  N01  C05    0.00   0.0  0
 EY2  CONST_17  C10  C08  N01  C05  180.00   0.0  0
 EY2  CONST_18  C08  N01  C05  C06    0.00   0.0  0
 EY2  CONST_19  C12  C09  C07  C06  180.00   0.0  0
 EY2  CONST_20  N01  C08  C07  C06    0.00   0.0  0
 EY2  CONST_21  C10  C08  C07  C06  180.00   0.0  0
 EY2  CONST_22  C07  C06  C05  N01    0.00   0.0  0
 EY2  CONST_23  C09  C07  C08  N01  180.00   0.0  0
 EY2  CONST_24  C11  C10  C08  N01  180.00   0.0  0
 EY2  CONST_25  C11  C12  C09  C07    0.00   0.0  0
 EY2  CONST_26  C11  C10  C08  C07    0.00   0.0  0
 EY2  CONST_27  C12  C09  C07  C08    0.00   0.0  0
 EY2  CONST_28  C12  C11  C10  C08    0.00   0.0  0
 EY2  CONST_29  C10  C08  C07  C09    0.00   0.0  0
 EY2  CONST_30  C10  C11  C12  C09    0.00   0.0  0
 EY2  CONST_31  BR1  C03  C02  C01  180.00   0.0  0
 EY2  CONST_32  C13  N01  C05  C04    0.00   0.0  0
 EY2  CONST_33  BR1  C03  C04  C05  180.00   0.0  0
 EY2  CONST_34  C13  N01  C05  C06  180.00   0.0  0
 EY2  CONST_35  C15  C12  C09  C07  180.00   0.0  0
 EY2  CONST_36  C13  N01  C08  C07  180.00   0.0  0
 EY2  CONST_37  C13  N01  C08  C10    0.00   0.0  0
 EY2  CONST_38  C15  C12  C11  C10  180.00   0.0  0
 EY2  CONST_39  H3   C04  C03  C02  180.00   0.0  0
 EY2  CONST_40  H1   C01  C02  C03  180.00   0.0  0
 EY2  CONST_41  H2   C02  C03  C04  180.00   0.0  0
 EY2  CONST_42  H4   C09  C07  C06    0.00   0.0  0
 EY2  CONST_43  H5   C10  C08  N01    0.00   0.0  0
 EY2  CONST_44  H6   C11  C10  C08  180.00   0.0  0
 EY2  Var_01    C14  C13  N01  C05   84.62  30.0  2
 EY2  Var_02    N02  C15  C12  C09   91.54  30.0  2
 EY2  Var_03    C16  N02  C15  C12  179.45  30.0  3
 EY2  Var_04    H9   C14  C13  N01  -61.15  30.0  3
 EY2  Var_05    H16  C16  N02  C15  -59.20  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
 EY2  plan-1  C01  0.020
 EY2  plan-1  C02  0.020
 EY2  plan-1  C03  0.020
 EY2  plan-1  C04  0.020
 EY2  plan-1  C05  0.020
 EY2  plan-1  C06  0.020
 EY2  plan-1  N01  0.020
 EY2  plan-1  C07  0.020
 EY2  plan-1  C08  0.020
 EY2  plan-1  C09  0.020
 EY2  plan-1  C10  0.020
 EY2  plan-1  C11  0.020
 EY2  plan-1  C12  0.020
 EY2  plan-1  C13  0.020
 EY2  plan-1  C15  0.020
 EY2  plan-1  BR1  0.020
 EY2  plan-1  H1   0.020
 EY2  plan-1  H2   0.020
 EY2  plan-1  H3   0.020
 EY2  plan-1  H4   0.020
 EY2  plan-1  H5   0.020
 EY2  plan-1  H6   0.020

