# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 17:58:47 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCc1cc(Cl)ccc1n2cnnn2
#
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
 BXR  BXR  2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethanamine  ligand  25  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BXR
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
 BXR  C1    C   CR16  0  -0.253   0.6944  -1.7752   0.4710
 BXR  C2    C   CR16  0  -0.236   2.0527  -1.5162   0.4773
 BXR  C3    C   CR6   0  -0.011   2.4844  -0.2460   0.1275
 BXR  C4    C   CR16  0  -0.277   1.5897   0.7463  -0.2341
 BXR  C5    C   CR6   0   0.149   0.2201   0.4964  -0.2587
 BXR  C6    C   CR6   0   0.262  -0.2021  -0.7795   0.1100
 BXR  CL7   CL  CL    0  -0.112   4.1771   0.1054   0.1345
 BXR  N8    N   NR5   0  -0.397  -1.5833  -1.1039   0.1074
 BXR  C9    C   CR15  0   0.148  -2.2417  -1.9972  -0.6372
 BXR  N10   N   N     0  -0.327  -3.4969  -1.9779  -0.2785
 BXR  N11   N   N     0  -0.122  -3.5871  -1.0644   0.6910
 BXR  N12   N   N     0  -0.075  -2.4556  -0.5373   0.9358
 BXR  C13   C   CH2   0  -0.525  -0.7170   1.5988  -0.6581
 BXR  C14   C   CH2   0  -0.272  -1.0153   2.5506   0.5016
 BXR  N15   N   NH2   0  -0.799  -1.9233   3.5967   0.0619
 BXR  H1    H   HCR6  0   0.295   0.3322  -2.7541   0.7558
 BXR  H2    H   HCR6  0   0.292   2.7560  -2.2883   0.7557
 BXR  H4    H   HCR6  0   0.286   1.9532   1.7260  -0.5167
 BXR  H9    H   HCR5  0   0.334  -1.7872  -2.6065  -1.4010
 BXR  H13   H   HCH2  0   0.262  -0.2644   2.1705  -1.4706
 BXR  H13A  H   HCH2  0   0.247  -1.6530   1.1932  -1.0484
 BXR  H14   H   HCH2  0   0.211  -1.3864   1.9710   1.3561
 BXR  H14A  H   HCH2  0   0.228  -0.0808   3.0164   0.8236
 BXR  HN15  H   HNH2  0   0.342  -2.8515   3.2080  -0.0520
 BXR  HN1A  H   HNH2  0   0.351  -2.0094   4.2952   0.7889

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
 BXR  C6   C1    aromatic  1.388  0.020  1.388
 BXR  C2   C1    aromatic  1.383  0.020  1.383
 BXR  C1   H1    single    0.930  0.020  1.080
 BXR  C3   C2    aromatic  1.386  0.020  1.386
 BXR  C2   H2    single    0.930  0.020  1.080
 BXR  C4   C3    aromatic  1.384  0.020  1.384
 BXR  CL7  C3    single    1.729  0.020  1.729
 BXR  C4   C5    aromatic  1.392  0.020  1.392
 BXR  C4   H4    single    0.930  0.020  1.080
 BXR  C13  C5    single    1.501  0.020  1.501
 BXR  C5   C6    aromatic  1.394  0.020  1.394
 BXR  C6   N8    single    1.419  0.020  1.419
 BXR  N12  N8    aromatic  1.330  0.020  1.330
 BXR  N8   C9    aromatic  1.336  0.020  1.336
 BXR  N10  C9    aromatic  1.306  0.020  1.306
 BXR  C9   H9    single    0.930  0.020  1.080
 BXR  N11  N10   aromatic  1.335  0.020  1.335
 BXR  N12  N11   aromatic  1.272  0.020  1.272
 BXR  C13  C14   single    1.530  0.020  1.530
 BXR  C13  H13   single    0.970  0.020  1.090
 BXR  C13  H13A  single    0.970  0.020  1.090
 BXR  N15  C14   single    1.453  0.020  1.453
 BXR  C14  H14   single    0.970  0.020  1.090
 BXR  C14  H14A  single    0.970  0.020  1.090
 BXR  N15  HN15  single    0.890  0.020  1.040
 BXR  N15  HN1A  single    0.890  0.020  1.040

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
 BXR  H1    C1   C6    120.10  3.000
 BXR  H1    C1   C2    119.80  3.000
 BXR  C6    C1   C2    120.10  3.000
 BXR  H2    C2   C3    121.12  3.000
 BXR  H2    C2   C1    120.44  3.000
 BXR  C3    C2   C1    118.44  3.000
 BXR  CL7   C3   C4    119.22  3.000
 BXR  CL7   C3   C2    119.34  3.000
 BXR  C4    C3   C2    121.43  3.000
 BXR  H4    C4   C5    119.21  3.000
 BXR  H4    C4   C3    120.00  3.000
 BXR  C5    C4   C3    120.78  3.000
 BXR  C13   C5   C6    123.62  3.000
 BXR  C6    C5   C4    117.23  3.000
 BXR  C13   C5   C4    119.15  3.000
 BXR  N8    C6   C5    120.25  3.000
 BXR  N8    C6   C1    117.73  3.000
 BXR  C5    C6   C1    122.01  3.000
 BXR  N12   N8   C9    107.98  3.000
 BXR  C9    N8   C6    129.31  3.000
 BXR  N12   N8   C6    122.68  3.000
 BXR  H9    C9   N10   127.49  3.000
 BXR  H9    C9   N8    124.41  3.000
 BXR  N10   C9   N8    108.10  3.000
 BXR  N11   N10  C9    105.94  3.000
 BXR  N12   N11  N10   111.30  3.000
 BXR  N11   N12  N8    106.68  3.000
 BXR  H13A  C13  H13   106.49  3.000
 BXR  H13A  C13  C14   109.57  3.000
 BXR  H13   C13  C14   108.62  3.000
 BXR  H13A  C13  C5    110.94  3.000
 BXR  H13   C13  C5    108.89  3.000
 BXR  C14   C13  C5    112.15  3.000
 BXR  H14A  C14  H14   106.56  3.000
 BXR  H14A  C14  N15   108.46  3.000
 BXR  H14   C14  N15   113.86  3.000
 BXR  H14A  C14  C13   108.78  3.000
 BXR  H14   C14  C13   109.13  3.000
 BXR  N15   C14  C13   109.90  3.000
 BXR  HN1A  N15  HN15  105.54  3.000
 BXR  HN1A  N15  C14   109.43  3.000
 BXR  HN15  N15  C14   109.29  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
 BXR  CONST_01  C4    C5   C6   C1     0.00   0.0  0
 BXR  CONST_04  C4    C3   C2   C1     0.00   0.0  0
 BXR  CONST_05  C5    C6   C1   C2     0.00   0.0  0
 BXR  CONST_06  N8    C6   C1   C2   180.00   0.0  0
 BXR  CONST_07  C5    C4   C3   C2     0.00   0.0  0
 BXR  CONST_08  C6    C1   C2   C3     0.00   0.0  0
 BXR  CONST_09  C6    C5   C4   C3     0.00   0.0  0
 BXR  CONST_10  N8    C6   C5   C4   180.00   0.0  0
 BXR  CONST_13  N11   N12  N8   C6   180.00   0.0  0
 BXR  CONST_14  N10   C9   N8   C6   180.00   0.0  0
 BXR  CONST_15  N10   N11  N12  N8     0.00   0.0  0
 BXR  CONST_16  N11   N10  C9   N8     0.00   0.0  0
 BXR  CONST_17  N11   N12  N8   C9     0.00   0.0  0
 BXR  CONST_18  N12   N11  N10  C9     0.00   0.0  0
 BXR  CONST_19  N12   N8   C9   N10    0.00   0.0  0
 BXR  CONST_20  C13   C5   C6   C1   180.00   0.0  0
 BXR  CONST_21  CL7   C3   C2   C1   180.00   0.0  0
 BXR  CONST_22  C13   C5   C4   C3   180.00   0.0  0
 BXR  CONST_23  CL7   C3   C4   C5   180.00   0.0  0
 BXR  CONST_24  C13   C5   C6   N8     0.00   0.0  0
 BXR  CONST_25  H4    C4   C3   C2   180.00   0.0  0
 BXR  CONST_26  H1    C1   C2   C3   180.00   0.0  0
 BXR  CONST_27  H2    C2   C3   C4   180.00   0.0  0
 BXR  CONST_28  H9    C9   N8   C6     0.00   0.0  0
 BXR  Var_01    C14   C13  C5   C4   -81.69  30.0  2
 BXR  Var_02    N15   C14  C13  C5   179.94  30.0  3
 BXR  Var_03    HN15  N15  C14  C13   73.11  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
 BXR  plan-1  C6   0.020
 BXR  plan-1  N8   0.020
 BXR  plan-1  C9   0.020
 BXR  plan-1  N10  0.020
 BXR  plan-1  N11  0.020
 BXR  plan-1  N12  0.020
 BXR  plan-1  H9   0.020
 BXR  plan-2  C1   0.020
 BXR  plan-2  C2   0.020
 BXR  plan-2  C3   0.020
 BXR  plan-2  C4   0.020
 BXR  plan-2  C5   0.020
 BXR  plan-2  C6   0.020
 BXR  plan-2  CL7  0.020
 BXR  plan-2  N8   0.020
 BXR  plan-2  C13  0.020
 BXR  plan-2  H1   0.020
 BXR  plan-2  H2   0.020
 BXR  plan-2  H4   0.020

