# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 00:46:49 2022
#   Inital geometry file: a 73 line input string
#   Ligand name: 4-[(E)-phenyldiazenyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)N=Nc2ccccc2
#
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
 NSL  NSL  4-[(E)-phenyldiazenyl]phenol  ligand  25  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NSL
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
 NSL  C01  C  CR16  0  -0.255   4.9901  -0.1810  -0.0153
 NSL  C02  C  CR16  0  -0.247   4.4457   1.0952  -0.0391
 NSL  C03  C  CR16  0  -0.285   3.0684   1.2602  -0.0153
 NSL  C04  C  CR6   0   0.226   2.2276   0.1508   0.0234
 NSL  C05  C  CR16  0  -0.273   2.7774  -1.1339   0.0491
 NSL  C06  C  CR16  0  -0.245   4.1516  -1.2923   0.0304
 NSL  C09  C  CR6   0   0.197  -1.2683  -0.2835   0.0241
 NSL  C10  C  CR16  0  -0.267  -2.1092  -1.3922  -0.0629
 NSL  C11  C  CR16  0  -0.333  -3.4833  -1.2509  -0.0294
 NSL  C12  C  CR6   0   0.368  -4.0422   0.0201   0.0963
 NSL  C13  C  CR16  0  -0.371  -3.2063   1.1390   0.1823
 NSL  C14  C  CR16  0  -0.254  -1.8363   0.9883   0.1464
 NSL  N07  N  N     0  -0.276   0.8505   0.4355   0.0464
 NSL  N08  N  N     0  -0.259   0.1037  -0.5524  -0.0140
 NSL  O15  O  OH1   0  -0.619  -5.3785   0.1182   0.1311
 NSL  H1   H  HCR6  0   0.264   6.0640  -0.3134  -0.0302
 NSL  H2   H  HCR6  0   0.263   5.0925   1.9619  -0.0719
 NSL  H3   H  HCR6  0   0.263   2.6298   2.2502  -0.0294
 NSL  H4   H  HCR6  0   0.266   2.1292  -1.9987   0.0884
 NSL  H5   H  HCR6  0   0.263   4.5759  -2.2877   0.0547
 NSL  H6   H  HCR6  0   0.268  -1.6695  -2.3770  -0.1592
 NSL  H7   H  HCR6  0   0.273  -4.1272  -2.1184  -0.0973
 NSL  H8   H  HCR6  0   0.281  -3.6352   2.1298   0.2812
 NSL  H9   H  HCR6  0   0.273  -1.2009   1.8606   0.2161
 NSL  H10  H  HOH1  0   0.480  -5.6511   1.0379   0.2304

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
 NSL  C02  C03  aromatic  1.387  0.020  1.387
 NSL  C02  C01  aromatic  1.388  0.020  1.388
 NSL  C14  C13  aromatic  1.379  0.020  1.379
 NSL  C14  C09  aromatic  1.398  0.020  1.398
 NSL  C03  C04  aromatic  1.393  0.020  1.393
 NSL  C13  C12  aromatic  1.399  0.020  1.399
 NSL  N08  C09  single    1.399  0.020  1.399
 NSL  N08  N07  double    1.240  0.020  1.240
 NSL  C01  C06  aromatic  1.393  0.020  1.393
 NSL  C09  C10  aromatic  1.394  0.020  1.394
 NSL  C04  N07  single    1.406  0.020  1.406
 NSL  C04  C05  aromatic  1.398  0.020  1.398
 NSL  C12  O15  single    1.340  0.020  1.340
 NSL  C12  C11  aromatic  1.394  0.020  1.394
 NSL  C06  C05  aromatic  1.383  0.020  1.383
 NSL  C10  C11  aromatic  1.382  0.020  1.382
 NSL  C01  H1   single    0.930  0.020  1.080
 NSL  C02  H2   single    0.930  0.020  1.080
 NSL  C03  H3   single    0.930  0.020  1.080
 NSL  C05  H4   single    0.930  0.020  1.080
 NSL  C06  H5   single    0.930  0.020  1.080
 NSL  C10  H6   single    0.930  0.020  1.080
 NSL  C11  H7   single    0.930  0.020  1.080
 NSL  C13  H8   single    0.930  0.020  1.080
 NSL  C14  H9   single    0.930  0.020  1.080
 NSL  O15  H10  single    0.850  0.020  0.980

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
 NSL  H1   C01  C06  120.01  3.000
 NSL  H1   C01  C02  120.11  3.000
 NSL  C06  C01  C02  119.88  3.000
 NSL  H2   C02  C03  119.92  3.000
 NSL  H2   C02  C01  120.18  3.000
 NSL  C03  C02  C01  119.90  3.000
 NSL  H3   C03  C04  118.95  3.000
 NSL  H3   C03  C02  120.70  3.000
 NSL  C04  C03  C02  120.34  3.000
 NSL  N07  C04  C05  124.82  3.000
 NSL  C05  C04  C03  119.69  3.000
 NSL  N07  C04  C03  115.49  3.000
 NSL  H4   C05  C06  120.29  3.000
 NSL  H4   C05  C04  119.99  3.000
 NSL  C06  C05  C04  119.72  3.000
 NSL  H5   C06  C05  119.63  3.000
 NSL  H5   C06  C01  119.90  3.000
 NSL  C05  C06  C01  120.47  3.000
 NSL  N08  C09  C14  125.16  3.000
 NSL  N08  C09  C10  115.92  3.000
 NSL  C14  C09  C10  118.93  3.000
 NSL  H6   C10  C11  119.94  3.000
 NSL  H6   C10  C09  118.94  3.000
 NSL  C11  C10  C09  121.13  3.000
 NSL  H7   C11  C12  119.85  3.000
 NSL  H7   C11  C10  120.54  3.000
 NSL  C12  C11  C10  119.61  3.000
 NSL  O15  C12  C13  122.37  3.000
 NSL  O15  C12  C11  117.95  3.000
 NSL  C13  C12  C11  119.67  3.000
 NSL  H8   C13  C14  119.70  3.000
 NSL  H8   C13  C12  120.00  3.000
 NSL  C14  C13  C12  120.30  3.000
 NSL  H9   C14  C13  119.60  3.000
 NSL  H9   C14  C09  120.04  3.000
 NSL  C13  C14  C09  120.36  3.000
 NSL  N08  N07  C04  115.32  3.000
 NSL  N07  N08  C09  115.87  3.000
 NSL  H10  O15  C12  110.75  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
 NSL  CONST_01  C04  C03  C02  C01    0.00  0.0  0
 NSL  CONST_02  C04  C05  C06  C01    0.00  0.0  0
 NSL  CONST_03  C05  C04  C03  C02    0.00  0.0  0
 NSL  CONST_04  C05  C06  C01  C02    0.00  0.0  0
 NSL  CONST_05  C06  C01  C02  C03    0.00  0.0  0
 NSL  CONST_06  C06  C05  C04  C03    0.00  0.0  0
 NSL  CONST_07  C12  C13  C14  C09    0.00  0.0  0
 NSL  CONST_08  C12  C11  C10  C09    0.00  0.0  0
 NSL  CONST_09  C13  C14  C09  C10    0.00  0.0  0
 NSL  CONST_10  C13  C12  C11  C10    0.00  0.0  0
 NSL  CONST_11  C14  C13  C12  C11    0.00  0.0  0
 NSL  CONST_12  C14  C09  C10  C11    0.00  0.0  0
 NSL  CONST_13  N07  C04  C03  C02  180.00  0.0  0
 NSL  CONST_14  N07  C04  C05  C06  180.00  0.0  0
 NSL  CONST_15  O15  C12  C11  C10  180.00  0.0  0
 NSL  CONST_16  N08  C09  C10  C11  180.00  0.0  0
 NSL  CONST_17  N08  C09  C14  C13  180.00  0.0  0
 NSL  CONST_18  O15  C12  C13  C14  180.00  0.0  0
 NSL  CONST_19  H3   C03  C02  C01  180.00  0.0  0
 NSL  CONST_20  H4   C05  C06  C01  180.00  0.0  0
 NSL  CONST_21  H5   C06  C01  C02  180.00  0.0  0
 NSL  CONST_22  H1   C01  C02  C03  180.00  0.0  0
 NSL  CONST_23  H2   C02  C03  C04  180.00  0.0  0
 NSL  CONST_24  H8   C13  C14  C09  180.00  0.0  0
 NSL  CONST_25  H7   C11  C10  C09  180.00  0.0  0
 NSL  CONST_26  H9   C14  C09  C10  180.00  0.0  0
 NSL  CONST_27  H6   C10  C11  C12  180.00  0.0  0
 NSL  CONST_28  N08  N07  C04  C03  180.00  0.0  0
 NSL  CONST_29  N08  N07  C04  C05    0.00  0.0  0
 NSL  CONST_30  N07  N08  C09  C10  180.00  0.0  0
 NSL  CONST_31  N07  N08  C09  C14    0.00  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
 NSL  plan-1  C01  0.020
 NSL  plan-1  C02  0.020
 NSL  plan-1  C03  0.020
 NSL  plan-1  C04  0.020
 NSL  plan-1  C05  0.020
 NSL  plan-1  C06  0.020
 NSL  plan-1  C09  0.020
 NSL  plan-1  N07  0.020
 NSL  plan-1  N08  0.020
 NSL  plan-1  H1   0.020
 NSL  plan-1  H2   0.020
 NSL  plan-1  H3   0.020
 NSL  plan-1  H4   0.020
 NSL  plan-1  H5   0.020
 NSL  plan-2  C09  0.020
 NSL  plan-2  C10  0.020
 NSL  plan-2  C11  0.020
 NSL  plan-2  C12  0.020
 NSL  plan-2  C13  0.020
 NSL  plan-2  C14  0.020
 NSL  plan-2  N07  0.020
 NSL  plan-2  N08  0.020
 NSL  plan-2  O15  0.020
 NSL  plan-2  H6   0.020
 NSL  plan-2  H7   0.020
 NSL  plan-2  H8   0.020
 NSL  plan-2  H9   0.020

