# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 19:42:43 2021
#   Inital geometry file: a 118 line input string
#   Ligand name: [3'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-3-yl](piperidin-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc(nn1)c2cccc(c2)c3cccc(c3)C(=O)N4CCCCC4
#
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
 N07  N07  '[3'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-3-yl](piperidin-1-yl)methanone'  ligand  47  26  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N07
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
 N07  C01  C  CH3   0  -0.760  141.8748  163.3965  191.2170
 N07  C02  C  CR5   0   0.455  142.6620  162.5447  190.2996
 N07  N03  N  N     0  -0.311  143.8220  162.0177  190.4759
 N07  N04  N  N     0  -0.315  144.1234  161.3250  189.3352
 N07  C05  C  CR5   0   0.476  143.1255  161.4747  188.5353
 N07  C06  C  CR6   0   0.002  142.9458  160.9360  187.1968
 N07  C07  C  CR16  0  -0.297  141.7668  161.1476  186.4847
 N07  C08  C  CR16  0  -0.225  141.6379  160.6157  185.2114
 N07  C09  C  CR16  0  -0.304  142.6683  159.8814  184.6471
 N07  C10  C  CR6   0   0.113  143.8569  159.6648  185.3480
 N07  C11  C  CR6   0   0.105  144.9594  158.8871  184.7474
 N07  C12  C  CR16  0  -0.312  145.7493  158.0432  185.5295
 N07  C13  C  CR16  0  -0.227  146.7835  157.3171  184.9608
 N07  C14  C  CR16  0  -0.268  147.0363  157.4075  183.6001
 N07  C15  C  CR6   0  -0.049  146.2543  158.2404  182.8057
 N07  C16  C  C     0   0.506  146.5725  158.4607  181.3576
 N07  O17  O  O     0  -0.493  146.8092  159.6008  180.9746
 N07  N18  N  NT    0  -0.443  146.6090  157.3856  180.5501
 N07  C19  C  CH2   0  -0.309  147.0988  157.4917  179.1837
 N07  C20  C  CH2   0  -0.434  148.2257  156.4908  178.9547
 N07  C21  C  CH2   0  -0.447  147.7900  155.0732  179.3099
 N07  C22  C  CH2   0  -0.433  147.2061  155.0162  180.7179
 N07  C23  C  CH2   0  -0.320  146.1087  156.0590  180.8790
 N07  C24  C  CR16  0  -0.340  145.2369  158.9881  183.3854
 N07  C25  C  CR16  0  -0.343  143.9817  160.1994  186.6257
 N07  O26  O  O     0  -0.412  142.1687  162.2356  189.0878
 N07  H1   H  HCH3  0   0.277  140.8939  163.6139  190.8030
 N07  H2   H  HCH3  0   0.282  141.7449  162.8992  192.1768
 N07  H3   H  HCH3  0   0.283  142.3900  164.3392  191.3978
 N07  H4   H  HCR6  0   0.267  140.9520  161.7167  186.9112
 N07  H5   H  HCR6  0   0.270  140.7214  160.7685  184.6576
 N07  H6   H  HCR6  0   0.266  142.5366  159.4589  183.6593
 N07  H7   H  HCR6  0   0.262  145.5455  157.9379  186.5876
 N07  H8   H  HCR6  0   0.265  147.3895  156.6694  185.5799
 N07  H9   H  HCR6  0   0.267  147.8464  156.8354  183.1644
 N07  H10  H  HCH2  0   0.264  147.4356  158.5079  178.9981
 N07  H11  H  HCH2  0   0.236  146.2714  157.2907  178.4941
 N07  H12  H  HCH2  0   0.240  148.5402  156.5446  177.9104
 N07  H13  H  HCH2  0   0.225  149.0879  156.7836  179.5613
 N07  H14  H  HCH2  0   0.219  147.0265  154.7416  178.5982
 N07  H15  H  HCH2  0   0.240  148.6289  154.3815  179.2149
 N07  H16  H  HCH2  0   0.242  146.7928  154.0264  180.9217
 N07  H17  H  HCH2  0   0.225  147.9890  155.1948  181.4614
 N07  H18  H  HCH2  0   0.272  145.6915  156.0468  181.8822
 N07  H19  H  HCH2  0   0.249  145.2858  155.8311  180.1915
 N07  H20  H  HCR6  0   0.263  144.6582  159.6627  182.7663
 N07  H21  H  HCR6  0   0.266  144.9008  160.0631  187.1815

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
 N07  C20  C19  single    1.525  0.020  1.525
 N07  C20  C21  single    1.525  0.020  1.525
 N07  C19  N18  single    1.455  0.020  1.455
 N07  C21  C22  single    1.525  0.020  1.525
 N07  N18  C23  single    1.455  0.020  1.455
 N07  N18  C16  single    1.345  0.020  1.345
 N07  O17  C16  double    1.226  0.020  1.226
 N07  C22  C23  single    1.522  0.020  1.522
 N07  C16  C15  single    1.499  0.020  1.499
 N07  C15  C24  aromatic  1.389  0.020  1.389
 N07  C15  C14  aromatic  1.392  0.020  1.392
 N07  C24  C11  aromatic  1.394  0.020  1.394
 N07  C14  C13  aromatic  1.387  0.020  1.387
 N07  C09  C08  aromatic  1.385  0.020  1.385
 N07  C09  C10  aromatic  1.397  0.020  1.397
 N07  C11  C10  single    1.477  0.020  1.477
 N07  C11  C12  aromatic  1.396  0.020  1.396
 N07  C13  C12  aromatic  1.386  0.020  1.386
 N07  C08  C07  aromatic  1.386  0.020  1.386
 N07  C10  C25  aromatic  1.391  0.020  1.391
 N07  C07  C06  aromatic  1.394  0.020  1.394
 N07  C25  C06  aromatic  1.393  0.020  1.393
 N07  C06  C05  single    1.454  0.020  1.454
 N07  C05  O26  aromatic  1.342  0.020  1.342
 N07  C05  N04  aromatic  1.288  0.020  1.288
 N07  O26  C02  aromatic  1.344  0.020  1.344
 N07  N04  N03  aromatic  1.368  0.020  1.368
 N07  C02  N03  aromatic  1.286  0.020  1.286
 N07  C02  C01  single    1.479  0.020  1.479
 N07  C01  H1   single    0.970  0.020  1.090
 N07  C01  H2   single    0.970  0.020  1.090
 N07  C01  H3   single    0.970  0.020  1.090
 N07  C07  H4   single    0.930  0.020  1.080
 N07  C08  H5   single    0.930  0.020  1.080
 N07  C09  H6   single    0.930  0.020  1.080
 N07  C12  H7   single    0.930  0.020  1.080
 N07  C13  H8   single    0.930  0.020  1.080
 N07  C14  H9   single    0.930  0.020  1.080
 N07  C19  H10  single    0.970  0.020  1.090
 N07  C19  H11  single    0.970  0.020  1.090
 N07  C20  H12  single    0.970  0.020  1.090
 N07  C20  H13  single    0.970  0.020  1.090
 N07  C21  H14  single    0.970  0.020  1.090
 N07  C21  H15  single    0.970  0.020  1.090
 N07  C22  H16  single    0.970  0.020  1.090
 N07  C22  H17  single    0.970  0.020  1.090
 N07  C23  H18  single    0.970  0.020  1.090
 N07  C23  H19  single    0.970  0.020  1.090
 N07  C24  H20  single    0.930  0.020  1.080
 N07  C25  H21  single    0.930  0.020  1.080

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
 N07  H3   C01  H2   107.78  3.000
 N07  H3   C01  H1   108.48  3.000
 N07  H2   C01  H1   108.63  3.000
 N07  H3   C01  C02  110.47  3.000
 N07  H2   C01  C02  110.33  3.000
 N07  H1   C01  C02  111.06  3.000
 N07  O26  C02  N03  111.11  3.000
 N07  N03  C02  C01  129.13  3.000
 N07  O26  C02  C01  119.76  3.000
 N07  N04  N03  C02  106.97  3.000
 N07  C05  N04  N03  106.76  3.000
 N07  O26  C05  C06  120.08  3.000
 N07  O26  C05  N04  111.27  3.000
 N07  C06  C05  N04  128.65  3.000
 N07  C25  C06  C07  119.99  3.000
 N07  C25  C06  C05  118.77  3.000
 N07  C07  C06  C05  121.25  3.000
 N07  H4   C07  C08  119.62  3.000
 N07  H4   C07  C06  121.05  3.000
 N07  C08  C07  C06  119.33  3.000
 N07  H5   C08  C09  119.77  3.000
 N07  H5   C08  C07  119.67  3.000
 N07  C09  C08  C07  120.56  3.000
 N07  H6   C09  C10  120.07  3.000
 N07  H6   C09  C08  119.21  3.000
 N07  C10  C09  C08  120.71  3.000
 N07  C25  C10  C11  120.60  3.000
 N07  C25  C10  C09  118.54  3.000
 N07  C11  C10  C09  120.85  3.000
 N07  C24  C11  C12  118.61  3.000
 N07  C12  C11  C10  120.86  3.000
 N07  C24  C11  C10  120.53  3.000
 N07  H7   C12  C13  119.38  3.000
 N07  H7   C12  C11  120.00  3.000
 N07  C13  C12  C11  120.61  3.000
 N07  H8   C13  C14  119.90  3.000
 N07  H8   C13  C12  119.80  3.000
 N07  C14  C13  C12  120.30  3.000
 N07  H9   C14  C15  120.45  3.000
 N07  H9   C14  C13  119.77  3.000
 N07  C15  C14  C13  119.78  3.000
 N07  C24  C15  C16  118.65  3.000
 N07  C24  C15  C14  119.70  3.000
 N07  C16  C15  C14  121.34  3.000
 N07  N18  C16  O17  123.41  3.000
 N07  O17  C16  C15  118.65  3.000
 N07  N18  C16  C15  117.92  3.000
 N07  C23  N18  C19  113.22  3.000
 N07  C23  N18  C16  125.70  3.000
 N07  C19  N18  C16  120.96  3.000
 N07  H11  C19  H10  107.35  3.000
 N07  H11  C19  C20  110.08  3.000
 N07  H10  C19  C20  111.05  3.000
 N07  H11  C19  N18  108.86  3.000
 N07  H10  C19  N18  109.45  3.000
 N07  C20  C19  N18  109.99  3.000
 N07  H13  C20  H12  106.86  3.000
 N07  H13  C20  C21  110.17  3.000
 N07  H12  C20  C21  110.54  3.000
 N07  H13  C20  C19  108.88  3.000
 N07  H12  C20  C19  108.92  3.000
 N07  C21  C20  C19  111.35  3.000
 N07  H15  C21  H14  106.70  3.000
 N07  H15  C21  C22  110.55  3.000
 N07  H14  C21  C22  108.77  3.000
 N07  H15  C21  C20  110.44  3.000
 N07  H14  C21  C20  109.22  3.000
 N07  C22  C21  C20  111.05  3.000
 N07  H17  C22  H16  106.97  3.000
 N07  H17  C22  C23  109.40  3.000
 N07  H16  C22  C23  109.18  3.000
 N07  H17  C22  C21  110.31  3.000
 N07  H16  C22  C21  110.55  3.000
 N07  C23  C22  C21  110.36  3.000
 N07  H19  C23  H18  106.76  3.000
 N07  H19  C23  C22  109.41  3.000
 N07  H18  C23  C22  111.51  3.000
 N07  H19  C23  N18  107.81  3.000
 N07  H18  C23  N18  110.54  3.000
 N07  C22  C23  N18  110.65  3.000
 N07  H20  C24  C15  119.20  3.000
 N07  H20  C24  C11  119.82  3.000
 N07  C15  C24  C11  120.97  3.000
 N07  H21  C25  C10  119.96  3.000
 N07  H21  C25  C06  119.16  3.000
 N07  C10  C25  C06  120.87  3.000
 N07  C05  O26  C02  103.88  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
 N07  CONST_01  C06  C05  O26  C02   180.00   0.0  0
 N07  CONST_02  N04  C05  O26  C02     0.00   0.0  0
 N07  CONST_03  C05  N04  N03  C02     0.00   0.0  0
 N07  CONST_04  C06  C05  N04  N03   180.00   0.0  0
 N07  CONST_05  O26  C05  N04  N03     0.00   0.0  0
 N07  CONST_06  C05  O26  C02  N03     0.00   0.0  0
 N07  CONST_07  C07  C06  C05  N04   180.00   0.0  0
 N07  CONST_08  C25  C06  C05  N04     0.00   0.0  0
 N07  CONST_09  O26  C02  N03  N04     0.00   0.0  0
 N07  CONST_10  C08  C07  C06  C05   180.00   0.0  0
 N07  CONST_11  C10  C25  C06  C05   180.00   0.0  0
 N07  CONST_12  C09  C08  C07  C06     0.00   0.0  0
 N07  CONST_13  C09  C10  C25  C06     0.00   0.0  0
 N07  CONST_14  C11  C10  C25  C06   180.00   0.0  0
 N07  CONST_15  C10  C09  C08  C07     0.00   0.0  0
 N07  CONST_16  C10  C25  C06  C07     0.00   0.0  0
 N07  CONST_17  O26  C05  C06  C07     0.00   0.0  0
 N07  CONST_18  C11  C10  C09  C08   180.00   0.0  0
 N07  CONST_19  C25  C10  C09  C08     0.00   0.0  0
 N07  CONST_20  C25  C06  C07  C08     0.00   0.0  0
 N07  CONST_23  C15  C24  C11  C10   180.00   0.0  0
 N07  CONST_24  C13  C12  C11  C10   180.00   0.0  0
 N07  CONST_25  C14  C15  C24  C11     0.00   0.0  0
 N07  CONST_26  C14  C13  C12  C11     0.00   0.0  0
 N07  CONST_27  C15  C24  C11  C12     0.00   0.0  0
 N07  CONST_29  C15  C14  C13  C12     0.00   0.0  0
 N07  CONST_30  C24  C15  C14  C13     0.00   0.0  0
 N07  CONST_31  C24  C11  C12  C13     0.00   0.0  0
 N07  CONST_33  O26  C05  C06  C25   180.00   0.0  0
 N07  CONST_34  C05  O26  C02  C01   180.00   0.0  0
 N07  CONST_35  N04  N03  C02  C01   180.00   0.0  0
 N07  CONST_36  C16  C15  C24  C11   180.00   0.0  0
 N07  CONST_37  C16  C15  C14  C13   180.00   0.0  0
 N07  CONST_38  C19  N18  C16  C15   180.00   0.0  0
 N07  CONST_39  C23  N18  C16  C15     0.00   0.0  0
 N07  CONST_40  H4   C07  C06  C05     0.00   0.0  0
 N07  CONST_41  H21  C25  C06  C05     0.00   0.0  0
 N07  CONST_42  H5   C08  C07  C06   180.00   0.0  0
 N07  CONST_43  H6   C09  C08  C07   180.00   0.0  0
 N07  CONST_44  H20  C24  C11  C10     0.00   0.0  0
 N07  CONST_45  H7   C12  C11  C10     0.00   0.0  0
 N07  CONST_46  H8   C13  C12  C11   180.00   0.0  0
 N07  CONST_47  H9   C14  C13  C12   180.00   0.0  0
 N07  CONST_48  C19  N18  C16  O17     0.00   0.0  0
 N07  CONST_49  C23  N18  C16  O17   180.00   0.0  0
 N07  Var_01    C21  C20  C19  N18    54.59  30.0  1
 N07  Var_02    C21  C22  C23  N18   -55.50  30.0  1
 N07  Var_03    C22  C21  C20  C19   -52.61  30.0  1
 N07  Var_04    C22  C23  N18  C19    59.92  30.0  1
 N07  Var_05    C23  N18  C19  C20   -58.97  30.0  1
 N07  Var_06    C23  C22  C21  C20    52.62  30.0  1
 N07  Var_07    N18  C16  C15  C14    58.48  30.0  2
 N07  Var_08    H1   C01  C02  N03  -175.29  30.0  2

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
 N07  plan-1  C01  0.020
 N07  plan-1  C02  0.020
 N07  plan-1  N03  0.020
 N07  plan-1  N04  0.020
 N07  plan-1  C05  0.020
 N07  plan-1  C06  0.020
 N07  plan-1  O26  0.020
 N07  plan-2  C05  0.020
 N07  plan-2  C06  0.020
 N07  plan-2  C07  0.020
 N07  plan-2  C08  0.020
 N07  plan-2  C09  0.020
 N07  plan-2  C10  0.020
 N07  plan-2  C11  0.020
 N07  plan-2  C25  0.020
 N07  plan-2  H4   0.020
 N07  plan-2  H5   0.020
 N07  plan-2  H6   0.020
 N07  plan-2  H21  0.020
 N07  plan-3  C10  0.020
 N07  plan-3  C11  0.020
 N07  plan-3  C12  0.020
 N07  plan-3  C13  0.020
 N07  plan-3  C14  0.020
 N07  plan-3  C15  0.020
 N07  plan-3  C16  0.020
 N07  plan-3  C24  0.020
 N07  plan-3  H7   0.020
 N07  plan-3  H8   0.020
 N07  plan-3  H9   0.020
 N07  plan-3  H20  0.020
 N07  plan-4  C15  0.020
 N07  plan-4  C16  0.020
 N07  plan-4  O17  0.020
 N07  plan-4  N18  0.020
 N07  plan-4  C19  0.020
 N07  plan-4  C23  0.020

