# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 18:09:04 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 4-{4-[(4-methoxyphenyl)methyl]phenyl}-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Cc2ccc(cc2)c3csc(N)n3)cc1
#
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
 LNJ  LNJ  4-{4-[(4-methoxyphenyl)methyl]phenyl}-1,3-thiazol-2-amine  ligand  37  21  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LNJ
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
 LNJ  C10  C  CR16  0  -0.296   0.0819   1.5903   0.8833
 LNJ  C11  C  CR16  0  -0.280   1.3505   1.0311   0.9186
 LNJ  C12  C  CH2   0  -0.624  -2.0321   2.2396  -0.3386
 LNJ  C13  C  CR6   0   0.137  -3.0784   1.1810  -0.0894
 LNJ  C15  C  CR16  0  -0.368  -4.6254  -0.4972  -0.9185
 LNJ  C17  C  CR16  0  -0.326  -4.3731  -0.1695   1.4497
 LNJ  C18  C  CR16  0  -0.291  -3.4418   0.8234   1.2090
 LNJ  N01  N  N     0  -0.460   3.9589  -0.0884   1.0078
 LNJ  C02  C  CR5   0   0.265   5.1322  -0.6225   0.8852
 LNJ  S03  S  S2    0   0.176   5.5239  -1.1303  -0.7363
 LNJ  C04  C  CR15  0  -0.606   3.9766  -0.5636  -1.2497
 LNJ  C05  C  CR5   0   0.379   3.2934  -0.0490  -0.1930
 LNJ  C06  C  CR6   0   0.038   1.9450   0.5310  -0.2403
 LNJ  C07  C  CR16  0  -0.316   1.2228   0.6098  -1.4332
 LNJ  C08  C  CR16  0  -0.288  -0.0437   1.1668  -1.4613
 LNJ  C09  C  CR6   0   0.151  -0.6378   1.6670  -0.3041
 LNJ  C14  C  CR16  0  -0.300  -3.6860   0.5053  -1.1382
 LNJ  C16  C  CR6   0   0.365  -4.9753  -0.8417   0.3839
 LNJ  O19  O  O2    0  -0.472  -5.8750  -1.7929   0.7066
 LNJ  H1   H  HCR6  0   0.246  -0.3503   1.9740   1.8003
 LNJ  H2   H  HCR6  0   0.250   1.8880   0.9851   1.8561
 LNJ  H3   H  HCH2  0   0.267  -2.2089   2.7059  -1.3100
 LNJ  H4   H  HCH2  0   0.268  -2.1229   3.0293   0.4105
 LNJ  H5   H  HCR6  0   0.276  -5.0706  -0.9904  -1.7720
 LNJ  H6   H  HCR6  0   0.260  -4.6453  -0.4282   2.4655
 LNJ  H7   H  HCR6  0   0.247  -2.9927   1.3342   2.0529
 LNJ  H8   H  HCH3  0   0.227  -7.1026  -1.8091  -0.9785
 LNJ  H9   H  HCH3  0   0.227  -5.8222  -3.0400  -0.9643
 LNJ  H10  H  HCH3  0   0.258  -7.2080  -3.1875   0.1303
 LNJ  H11  H  HCR5  0   0.296   3.6805  -0.6426  -2.2830
 LNJ  H12  H  HCR6  0   0.247   1.6486   0.2420  -2.3582
 LNJ  H13  H  HCR6  0   0.247  -0.5773   1.2201  -2.4030
 LNJ  H14  H  HCR6  0   0.249  -3.4311   0.7601  -2.1607
 LNJ  H15  H  HNH2  0   0.404   6.9660  -0.9483   1.7029
 LNJ  H16  H  HNH2  0   0.401   5.8049  -0.3097   2.7483
 LNJ  N21  N  NH2   0  -0.819   5.9872  -0.8412   1.9113
 LNJ  C20  C  CH3   0  -0.436  -6.5260  -2.4834  -0.3401

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
 LNJ  N21  C02  single    1.353  0.020  1.353
 LNJ  C02  S03  aromatic  1.744  0.020  1.744
 LNJ  C02  N01  aromatic  1.295  0.020  1.295
 LNJ  S03  C04  aromatic  1.726  0.020  1.726
 LNJ  N01  C05  aromatic  1.373  0.020  1.373
 LNJ  C05  C04  aromatic  1.359  0.020  1.359
 LNJ  C05  C06  single    1.469  0.020  1.469
 LNJ  O19  C20  single    1.413  0.020  1.413
 LNJ  O19  C16  single    1.348  0.020  1.348
 LNJ  C07  C06  aromatic  1.397  0.020  1.397
 LNJ  C07  C08  aromatic  1.384  0.020  1.384
 LNJ  C06  C11  aromatic  1.395  0.020  1.395
 LNJ  C16  C17  aromatic  1.397  0.020  1.397
 LNJ  C16  C15  aromatic  1.392  0.020  1.392
 LNJ  C08  C09  aromatic  1.394  0.020  1.394
 LNJ  C17  C18  aromatic  1.382  0.020  1.382
 LNJ  C15  C14  aromatic  1.391  0.020  1.391
 LNJ  C18  C13  aromatic  1.395  0.020  1.395
 LNJ  C11  C10  aromatic  1.387  0.020  1.387
 LNJ  C14  C13  aromatic  1.388  0.020  1.388
 LNJ  C09  C10  aromatic  1.391  0.020  1.391
 LNJ  C09  C12  single    1.508  0.020  1.508
 LNJ  C13  C12  single    1.509  0.020  1.509
 LNJ  C10  H1   single    0.930  0.020  1.080
 LNJ  C11  H2   single    0.930  0.020  1.080
 LNJ  C12  H3   single    0.970  0.020  1.090
 LNJ  C12  H4   single    0.970  0.020  1.090
 LNJ  C15  H5   single    0.930  0.020  1.080
 LNJ  C17  H6   single    0.930  0.020  1.080
 LNJ  C18  H7   single    0.930  0.020  1.080
 LNJ  C20  H8   single    0.970  0.020  1.090
 LNJ  C20  H9   single    0.970  0.020  1.090
 LNJ  C20  H10  single    0.970  0.020  1.090
 LNJ  C04  H11  single    0.930  0.020  1.080
 LNJ  C07  H12  single    0.930  0.020  1.080
 LNJ  C08  H13  single    0.930  0.020  1.080
 LNJ  C14  H14  single    0.930  0.020  1.080
 LNJ  N21  H15  single    0.890  0.020  1.040
 LNJ  N21  H16  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
 LNJ  H1   C10  C09  119.77  3.000
 LNJ  H1   C10  C11  119.08  3.000
 LNJ  C09  C10  C11  121.15  3.000
 LNJ  H2   C11  C06  119.53  3.000
 LNJ  H2   C11  C10  119.59  3.000
 LNJ  C06  C11  C10  120.88  3.000
 LNJ  H4   C12  H3   106.74  3.000
 LNJ  H4   C12  C09  109.61  3.000
 LNJ  H3   C12  C09  109.40  3.000
 LNJ  H4   C12  C13  109.65  3.000
 LNJ  H3   C12  C13  109.53  3.000
 LNJ  C09  C12  C13  111.77  3.000
 LNJ  C14  C13  C18  117.68  3.000
 LNJ  C14  C13  C12  121.36  3.000
 LNJ  C18  C13  C12  120.94  3.000
 LNJ  H5   C15  C16  121.47  3.000
 LNJ  H5   C15  C14  118.81  3.000
 LNJ  C16  C15  C14  119.72  3.000
 LNJ  H6   C17  C16  119.50  3.000
 LNJ  H6   C17  C18  120.28  3.000
 LNJ  C16  C17  C18  120.22  3.000
 LNJ  H7   C18  C17  118.82  3.000
 LNJ  H7   C18  C13  119.73  3.000
 LNJ  C17  C18  C13  121.45  3.000
 LNJ  C05  N01  C02  111.60  3.000
 LNJ  N21  C02  S03  121.07  3.000
 LNJ  S03  C02  N01  114.31  3.000
 LNJ  N21  C02  N01  124.56  3.000
 LNJ  C04  S03  C02   88.83  3.000
 LNJ  H11  C04  C05  129.42  3.000
 LNJ  H11  C04  S03  120.49  3.000
 LNJ  C05  C04  S03  110.09  3.000
 LNJ  C06  C05  C04  125.86  3.000
 LNJ  C06  C05  N01  118.98  3.000
 LNJ  C04  C05  N01  115.17  3.000
 LNJ  C07  C06  C05  121.64  3.000
 LNJ  C07  C06  C11  117.96  3.000
 LNJ  C05  C06  C11  120.40  3.000
 LNJ  H12  C07  C08  118.64  3.000
 LNJ  H12  C07  C06  120.47  3.000
 LNJ  C08  C07  C06  120.89  3.000
 LNJ  H13  C08  C09  119.60  3.000
 LNJ  H13  C08  C07  119.22  3.000
 LNJ  C09  C08  C07  121.18  3.000
 LNJ  C08  C09  C12  120.77  3.000
 LNJ  C12  C09  C10  121.27  3.000
 LNJ  C08  C09  C10  117.95  3.000
 LNJ  H14  C14  C15  118.49  3.000
 LNJ  H14  C14  C13  119.69  3.000
 LNJ  C15  C14  C13  121.82  3.000
 LNJ  O19  C16  C17  116.40  3.000
 LNJ  C17  C16  C15  119.11  3.000
 LNJ  O19  C16  C15  124.49  3.000
 LNJ  C16  O19  C20  118.35  3.000
 LNJ  H16  N21  H15  113.82  3.000
 LNJ  H16  N21  C02  115.47  3.000
 LNJ  H15  N21  C02  118.33  3.000
 LNJ  H10  C20  H9   108.73  3.000
 LNJ  H10  C20  H8   108.74  3.000
 LNJ  H9   C20  H8   108.68  3.000
 LNJ  H10  C20  O19  106.56  3.000
 LNJ  H9   C20  O19  112.04  3.000
 LNJ  H8   C20  O19  111.98  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
 LNJ  CONST_01  C05  C06  C11  C10  180.00   0.0  0
 LNJ  CONST_02  C07  C06  C11  C10    0.00   0.0  0
 LNJ  CONST_03  C07  C08  C09  C10    0.00   0.0  0
 LNJ  CONST_04  N01  C05  C06  C11    0.00   0.0  0
 LNJ  CONST_05  C04  C05  C06  C11  180.00   0.0  0
 LNJ  CONST_06  C08  C07  C06  C11    0.00   0.0  0
 LNJ  CONST_07  C08  C09  C10  C11    0.00   0.0  0
 LNJ  CONST_08  C16  C17  C18  C13    0.00   0.0  0
 LNJ  CONST_09  C16  C15  C14  C13    0.00   0.0  0
 LNJ  CONST_10  C18  C17  C16  C15    0.00   0.0  0
 LNJ  CONST_11  C18  C13  C14  C15    0.00   0.0  0
 LNJ  CONST_12  C14  C15  C16  C17    0.00   0.0  0
 LNJ  CONST_13  C14  C13  C18  C17    0.00   0.0  0
 LNJ  CONST_14  C04  S03  C02  N01    0.00   0.0  0
 LNJ  CONST_15  S03  C04  C05  N01    0.00   0.0  0
 LNJ  CONST_16  C07  C06  C05  N01  180.00   0.0  0
 LNJ  CONST_17  C05  C04  S03  C02    0.00   0.0  0
 LNJ  CONST_18  C04  C05  N01  C02    0.00   0.0  0
 LNJ  CONST_19  C06  C05  N01  C02  180.00   0.0  0
 LNJ  CONST_20  C05  N01  C02  S03    0.00   0.0  0
 LNJ  CONST_21  C06  C05  C04  S03  180.00   0.0  0
 LNJ  CONST_22  C07  C06  C05  C04    0.00   0.0  0
 LNJ  CONST_23  C08  C07  C06  C05  180.00   0.0  0
 LNJ  CONST_24  C09  C08  C07  C06    0.00   0.0  0
 LNJ  CONST_25  C09  C10  C11  C06    0.00   0.0  0
 LNJ  CONST_26  C12  C09  C10  C11  180.00   0.0  0
 LNJ  CONST_27  C07  C08  C09  C12  180.00   0.0  0
 LNJ  CONST_28  C17  C18  C13  C12  180.00   0.0  0
 LNJ  CONST_29  C15  C14  C13  C12  180.00   0.0  0
 LNJ  CONST_30  O19  C16  C17  C18  180.00   0.0  0
 LNJ  CONST_31  N21  C02  S03  C04  180.00   0.0  0
 LNJ  CONST_32  N21  C02  N01  C05  180.00   0.0  0
 LNJ  CONST_33  O19  C16  C15  C14  180.00   0.0  0
 LNJ  CONST_34  H13  C08  C09  C10  180.00   0.0  0
 LNJ  CONST_35  H12  C07  C06  C11  180.00   0.0  0
 LNJ  CONST_36  H6   C17  C18  C13  180.00   0.0  0
 LNJ  CONST_37  H5   C15  C14  C13  180.00   0.0  0
 LNJ  CONST_38  H14  C14  C13  C18  180.00   0.0  0
 LNJ  CONST_39  H11  C04  C05  N01  180.00   0.0  0
 LNJ  CONST_40  H2   C11  C06  C05    0.00   0.0  0
 LNJ  CONST_41  H1   C10  C11  C06  180.00   0.0  0
 LNJ  CONST_42  H7   C18  C13  C14  180.00   0.0  0
 LNJ  Var_01    C13  C12  C09  C10  -89.03  30.0  2
 LNJ  Var_02    C09  C12  C13  C18   85.07  30.0  2
 LNJ  Var_03    H8   C20  O19  C16  -60.60  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
 LNJ  plan-1  N01  0.020
 LNJ  plan-1  C02  0.020
 LNJ  plan-1  S03  0.020
 LNJ  plan-1  C04  0.020
 LNJ  plan-1  C05  0.020
 LNJ  plan-1  C06  0.020
 LNJ  plan-1  H11  0.020
 LNJ  plan-1  N21  0.020
 LNJ  plan-2  C10  0.020
 LNJ  plan-2  C11  0.020
 LNJ  plan-2  C12  0.020
 LNJ  plan-2  C05  0.020
 LNJ  plan-2  C06  0.020
 LNJ  plan-2  C07  0.020
 LNJ  plan-2  C08  0.020
 LNJ  plan-2  C09  0.020
 LNJ  plan-2  H1   0.020
 LNJ  plan-2  H2   0.020
 LNJ  plan-2  H12  0.020
 LNJ  plan-2  H13  0.020
 LNJ  plan-3  C12  0.020
 LNJ  plan-3  C13  0.020
 LNJ  plan-3  C15  0.020
 LNJ  plan-3  C17  0.020
 LNJ  plan-3  C18  0.020
 LNJ  plan-3  C14  0.020
 LNJ  plan-3  C16  0.020
 LNJ  plan-3  O19  0.020
 LNJ  plan-3  H5   0.020
 LNJ  plan-3  H6   0.020
 LNJ  plan-3  H7   0.020
 LNJ  plan-3  H14  0.020
 LNJ  plan-4  C02  0.020
 LNJ  plan-4  H15  0.020
 LNJ  plan-4  H16  0.020
 LNJ  plan-4  N21  0.020

