# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 13:13:27 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 4-{4-[2-(4,5,6,7-tetrabromo-2H-benzotriazol-2-yl)ethyl]-1H-1,2,3-triazol-1-yl}butan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCn1cc(CCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1
#
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
 JRJ  JRJ  4-{4-[2-(4,5,6,7-tetrabromo-2H-benzotriazol-2-yl)ethyl]-1H-1,2,3-triazol-1-yl}butan-1-amine  ligand  40  25  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_JRJ
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
 JRJ  N01   N   NH2   0  -0.800  12.6830   0.3180   1.5107
 JRJ  C02   C   CH2   0  -0.272  11.3946  -0.3412   1.3559
 JRJ  C03   C   CH2   0  -0.436  10.4538   0.5008   0.5082
 JRJ  C04   C   CH2   0  -0.438   9.0834  -0.1437   0.3500
 JRJ  C05   C   CH2   0  -0.282   8.1800   0.6959  -0.5400
 JRJ  N06   N   NR5   0  -0.253   6.8361   0.1548  -0.6312
 JRJ  C07   C   CR15  0  -0.082   5.7244   0.5818  -0.0111
 JRJ  C08   C   CR5   0   0.156   4.7586  -0.3143  -0.3926
 JRJ  C09   C   CH2   0  -0.532   3.3106  -0.3431  -0.0504
 JRJ  C10   C   CH2   0  -0.274   2.4621  -0.0119  -1.2777
 JRJ  N11   N   NR5   0  -0.076   1.0483   0.0034  -0.9423
 JRJ  N12   N   N     0  -0.253   0.4543   1.1047  -0.5811
 JRJ  C13   C   CR56  0   0.285  -0.7830   0.7016  -0.2846
 JRJ  C14   C   CR6   0  -0.172  -1.9023   1.4255   0.1584
 JRJ  BR1   BR  BR    0   0.059  -1.7258   3.2611   0.4059
 JRJ  C16   C   CR6   0  -0.119  -3.0631   0.7262   0.3838
 JRJ  BR2   BR  BR    0   0.055  -4.5821   1.6402   0.9766
 JRJ  C18   C   CR6   0  -0.119  -3.1297  -0.6930   0.1722
 JRJ  BR3   BR  BR    0   0.055  -4.7339  -1.5965   0.4945
 JRJ  C20   C   CR6   0  -0.172  -2.0356  -1.4002  -0.2639
 JRJ  BR4   BR  BR    0   0.059  -2.0331  -3.2363  -0.5653
 JRJ  C22   C   CR56  0   0.287  -0.8482  -0.6851  -0.4925
 JRJ  N23   N   N     0  -0.254   0.3505  -1.0957  -0.9123
 JRJ  N24   N   N     0  -0.316   5.3405  -1.2177  -1.2106
 JRJ  N25   N   N     0  -0.105   6.5899  -0.9270  -1.3448
 JRJ  H011  H   HNH2  0   0.338  12.5699   1.1395   2.0923
 JRJ  H012  H   HNH2  0   0.347  13.3133  -0.2889   2.0189
 JRJ  H021  H   HCH2  0   0.216  11.5601  -1.3002   0.8575
 JRJ  H022  H   HCH2  0   0.190  10.9015  -0.5738   2.3111
 JRJ  H031  H   HCH2  0   0.221  10.3371   1.4891   0.9667
 JRJ  H032  H   HCH2  0   0.223  10.9083   0.6667  -0.4733
 JRJ  H041  H   HCH2  0   0.237   9.1882  -1.1439  -0.0790
 JRJ  H042  H   HCH2  0   0.236   8.6129  -0.2662   1.3298
 JRJ  H051  H   HCH2  0   0.267   8.0867   1.7087  -0.1499
 JRJ  H052  H   HCH2  0   0.274   8.5831   0.7688  -1.5501
 JRJ  H07   H   HCR5  0   0.309   5.7021   1.4500   0.6254
 JRJ  H091  H   HCH2  0   0.277   3.0305  -1.3287   0.3273
 JRJ  H092  H   HCH2  0   0.277   3.1092   0.3810   0.7399
 JRJ  H101  H   HCH2  0   0.295   2.7064   0.9721  -1.6703
 JRJ  H102  H   HCH2  0   0.293   2.6020  -0.7492  -2.0648

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
 JRJ  N01  C02   single    1.455  0.020  1.455
 JRJ  C02  C03   single    1.521  0.020  1.521
 JRJ  C03  C04   single    1.523  0.020  1.523
 JRJ  C04  C05   single    1.521  0.020  1.521
 JRJ  C05  N06   single    1.452  0.020  1.452
 JRJ  N06  C07   aromatic  1.343  0.020  1.343
 JRJ  N06  N25   aromatic  1.319  0.020  1.319
 JRJ  C07  C08   aromatic  1.372  0.020  1.372
 JRJ  C08  C09   single    1.488  0.020  1.488
 JRJ  C08  N24   aromatic  1.350  0.020  1.350
 JRJ  C09  C10   single    1.528  0.020  1.528
 JRJ  C10  N11   single    1.453  0.020  1.453
 JRJ  N11  N12   aromatic  1.302  0.020  1.302
 JRJ  N11  N23   aromatic  1.302  0.020  1.302
 JRJ  N12  C13   aromatic  1.335  0.020  1.335
 JRJ  C13  C14   aromatic  1.405  0.020  1.405
 JRJ  C13  C22   aromatic  1.404  0.020  1.404
 JRJ  C14  BR1   single    1.861  0.020  1.861
 JRJ  C14  C16   aromatic  1.374  0.020  1.374
 JRJ  C16  BR2   single    1.869  0.020  1.869
 JRJ  C16  C18   aromatic  1.436  0.020  1.436
 JRJ  C18  BR3   single    1.869  0.020  1.869
 JRJ  C18  C20   aromatic  1.374  0.020  1.374
 JRJ  C20  BR4   single    1.861  0.020  1.861
 JRJ  C20  C22   aromatic  1.405  0.020  1.405
 JRJ  C22  N23   aromatic  1.335  0.020  1.335
 JRJ  N24  N25   aromatic  1.290  0.020  1.290
 JRJ  N01  H011  single    0.890  0.020  1.040
 JRJ  N01  H012  single    0.890  0.020  1.040
 JRJ  C02  H021  single    0.970  0.020  1.090
 JRJ  C02  H022  single    0.970  0.020  1.090
 JRJ  C03  H031  single    0.970  0.020  1.090
 JRJ  C03  H032  single    0.970  0.020  1.090
 JRJ  C04  H041  single    0.970  0.020  1.090
 JRJ  C04  H042  single    0.970  0.020  1.090
 JRJ  C05  H051  single    0.970  0.020  1.090
 JRJ  C05  H052  single    0.970  0.020  1.090
 JRJ  C07  H07   single    0.930  0.020  1.080
 JRJ  C09  H091  single    0.970  0.020  1.090
 JRJ  C09  H092  single    0.970  0.020  1.090
 JRJ  C10  H101  single    0.970  0.020  1.090
 JRJ  C10  H102  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
 JRJ  H012  N01  H011  105.52  3.000
 JRJ  H012  N01  C02   109.46  3.000
 JRJ  H011  N01  C02   109.24  3.000
 JRJ  H022  C02  H021  106.15  3.000
 JRJ  H022  C02  C03   108.89  3.000
 JRJ  H021  C02  C03   108.98  3.000
 JRJ  H022  C02  N01   113.60  3.000
 JRJ  H021  C02  N01   108.17  3.000
 JRJ  C03   C02  N01   110.87  3.000
 JRJ  H032  C03  H031  106.43  3.000
 JRJ  H032  C03  C04   110.17  3.000
 JRJ  H031  C03  C04   109.23  3.000
 JRJ  H032  C03  C02   109.09  3.000
 JRJ  H031  C03  C02   109.39  3.000
 JRJ  C04   C03  C02   112.36  3.000
 JRJ  H042  C04  H041  106.87  3.000
 JRJ  H042  C04  C05   109.30  3.000
 JRJ  H041  C04  C05   109.41  3.000
 JRJ  H042  C04  C03   109.97  3.000
 JRJ  H041  C04  C03   109.98  3.000
 JRJ  C05   C04  C03   111.21  3.000
 JRJ  H052  C05  H051  107.54  3.000
 JRJ  H052  C05  N06   108.00  3.000
 JRJ  H051  C05  N06   106.85  3.000
 JRJ  H052  C05  C04   111.07  3.000
 JRJ  H051  C05  C04   110.77  3.000
 JRJ  N06   C05  C04   112.39  3.000
 JRJ  N25   N06  C07   110.87  3.000
 JRJ  N25   N06  C05   120.83  3.000
 JRJ  C07   N06  C05   128.24  3.000
 JRJ  H07   C07  C08   132.59  3.000
 JRJ  H07   C07  N06   123.13  3.000
 JRJ  C08   C07  N06   104.28  3.000
 JRJ  N24   C08  C09   123.07  3.000
 JRJ  N24   C08  C07   107.58  3.000
 JRJ  C09   C08  C07   129.33  3.000
 JRJ  H092  C09  H091  107.53  3.000
 JRJ  H092  C09  C10   109.60  3.000
 JRJ  H091  C09  C10   109.32  3.000
 JRJ  H092  C09  C08   109.48  3.000
 JRJ  H091  C09  C08   110.28  3.000
 JRJ  C10   C09  C08   110.57  3.000
 JRJ  H102  C10  H101  108.86  3.000
 JRJ  H102  C10  N11   107.42  3.000
 JRJ  H101  C10  N11   107.01  3.000
 JRJ  H102  C10  C09   111.27  3.000
 JRJ  H101  C10  C09   111.18  3.000
 JRJ  N11   C10  C09   110.93  3.000
 JRJ  N23   N11  N12   117.58  3.000
 JRJ  N23   N11  C10   121.18  3.000
 JRJ  N12   N11  C10   121.11  3.000
 JRJ  C13   N12  N11   103.24  3.000
 JRJ  C22   C13  C14   121.25  3.000
 JRJ  C22   C13  N12   107.97  3.000
 JRJ  C14   C13  N12   130.78  3.000
 JRJ  C16   C14  BR1   124.09  3.000
 JRJ  C16   C14  C13   117.56  3.000
 JRJ  BR1   C14  C13   118.35  3.000
 JRJ  C18   C16  BR2   119.48  3.000
 JRJ  C18   C16  C14   121.20  3.000
 JRJ  BR2   C16  C14   119.32  3.000
 JRJ  C20   C18  BR3   119.31  3.000
 JRJ  C20   C18  C16   121.22  3.000
 JRJ  BR3   C18  C16   119.47  3.000
 JRJ  C22   C20  BR4   118.35  3.000
 JRJ  C22   C20  C18   117.57  3.000
 JRJ  BR4   C20  C18   124.08  3.000
 JRJ  N23   C22  C20   130.82  3.000
 JRJ  N23   C22  C13   107.98  3.000
 JRJ  C20   C22  C13   121.20  3.000
 JRJ  C22   N23  N11   103.23  3.000
 JRJ  N25   N24  C08   109.25  3.000
 JRJ  N24   N25  N06   108.02  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
 JRJ  CONST_01  N24   C08  C07  N06     0.00   0.0  0
 JRJ  CONST_02  C08   N24  N25  N06     0.00   0.0  0
 JRJ  CONST_03  N24   N25  N06  C07     0.00   0.0  0
 JRJ  CONST_04  N25   N24  C08  C07     0.00   0.0  0
 JRJ  CONST_05  N25   N06  C07  C08     0.00   0.0  0
 JRJ  CONST_06  C14   C13  N12  N11   180.00   0.0  0
 JRJ  CONST_07  C22   C13  N12  N11     0.00   0.0  0
 JRJ  CONST_08  C13   C22  N23  N11     0.00   0.0  0
 JRJ  CONST_09  C20   C22  N23  N11   180.00   0.0  0
 JRJ  CONST_10  C22   N23  N11  N12     0.00   0.0  0
 JRJ  CONST_11  C16   C14  C13  N12   180.00   0.0  0
 JRJ  CONST_12  C20   C22  C13  N12   180.00   0.0  0
 JRJ  CONST_13  N23   C22  C13  N12     0.00   0.0  0
 JRJ  CONST_14  N23   N11  N12  C13     0.00   0.0  0
 JRJ  CONST_15  C18   C16  C14  C13     0.00   0.0  0
 JRJ  CONST_16  C18   C20  C22  C13     0.00   0.0  0
 JRJ  CONST_17  C20   C22  C13  C14     0.00   0.0  0
 JRJ  CONST_18  N23   C22  C13  C14   180.00   0.0  0
 JRJ  CONST_19  C20   C18  C16  C14     0.00   0.0  0
 JRJ  CONST_20  C22   C13  C14  C16     0.00   0.0  0
 JRJ  CONST_21  C22   C20  C18  C16     0.00   0.0  0
 JRJ  CONST_22  N23   C22  C20  C18   180.00   0.0  0
 JRJ  CONST_23  C08   C07  N06  C05   180.00   0.0  0
 JRJ  CONST_24  N24   N25  N06  C05   180.00   0.0  0
 JRJ  CONST_25  C09   C08  C07  N06   180.00   0.0  0
 JRJ  CONST_26  N25   N24  C08  C09   180.00   0.0  0
 JRJ  CONST_27  C13   N12  N11  C10   180.00   0.0  0
 JRJ  CONST_28  C22   N23  N11  C10   180.00   0.0  0
 JRJ  CONST_29  BR1   C14  C13  N12     0.00   0.0  0
 JRJ  CONST_30  BR2   C16  C14  C13   180.00   0.0  0
 JRJ  CONST_31  BR4   C20  C22  C13   180.00   0.0  0
 JRJ  CONST_32  BR3   C18  C16  C14   180.00   0.0  0
 JRJ  CONST_33  C22   C13  C14  BR1   180.00   0.0  0
 JRJ  CONST_34  C18   C16  C14  BR1   180.00   0.0  0
 JRJ  CONST_35  BR4   C20  C18  C16   180.00   0.0  0
 JRJ  CONST_36  C20   C18  C16  BR2   180.00   0.0  0
 JRJ  CONST_37  C22   C20  C18  BR3   180.00   0.0  0
 JRJ  CONST_38  N23   C22  C20  BR4     0.00   0.0  0
 JRJ  CONST_39  H07   C07  C08  N24   180.00   0.0  0
 JRJ  Var_01    C07   N06  C05  C04   102.84  30.0  2
 JRJ  Var_02    C10   C09  C08  C07   110.20  30.0  2
 JRJ  Var_03    N11   C10  C09  C08  -178.21  30.0  3
 JRJ  Var_04    N12   N11  C10  C09    92.09  30.0  2
 JRJ  Var_05    N06   C05  C04  C03  -175.87  30.0  3
 JRJ  Var_06    C04   C03  C02  N01  -178.73  30.0  3
 JRJ  Var_07    C05   C04  C03  C02  -178.07  30.0  3
 JRJ  Var_08    H011  N01  C02  C03    69.05  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
 JRJ  plan-1  C05  0.020
 JRJ  plan-1  N06  0.020
 JRJ  plan-1  C07  0.020
 JRJ  plan-1  C08  0.020
 JRJ  plan-1  C09  0.020
 JRJ  plan-1  N24  0.020
 JRJ  plan-1  N25  0.020
 JRJ  plan-1  H07  0.020
 JRJ  plan-2  C10  0.020
 JRJ  plan-2  N11  0.020
 JRJ  plan-2  N12  0.020
 JRJ  plan-2  C13  0.020
 JRJ  plan-2  C14  0.020
 JRJ  plan-2  BR1  0.020
 JRJ  plan-2  C16  0.020
 JRJ  plan-2  BR2  0.020
 JRJ  plan-2  C18  0.020
 JRJ  plan-2  BR3  0.020
 JRJ  plan-2  C20  0.020
 JRJ  plan-2  BR4  0.020
 JRJ  plan-2  C22  0.020
 JRJ  plan-2  N23  0.020

