# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 00:42:12 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 2-amino-N,N-dibenzyl-1,3-oxazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1oc(cn1)C(=O)N(Cc2ccccc2)Cc3ccccc3
#
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
 OA2  OA2  2-amino-N,N-dibenzyl-1,3-oxazole-5-carboxamide  ligand  40  23  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OA2
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
 OA2  O2    O  O     0  -0.496   0.6551  -2.1437   1.8131
 OA2  C1    C  C     0   0.513   0.0477  -1.5327   0.9390
 OA2  C3    C  CR5   0   0.155  -1.1102  -2.1989   0.3419
 OA2  O4    O  O     0  -0.435  -2.1148  -1.5537  -0.3454
 OA2  C6    C  CR5   0   0.680  -2.9934  -2.5042  -0.6553
 OA2  N8    N  NH2   0  -0.841  -4.1145  -2.1397  -1.2920
 OA2  N7    N  N     0  -0.483  -2.6628  -3.6950  -0.2382
 OA2  C5    C  CR15  0  -0.143  -1.4736  -3.5019   0.4054
 OA2  N13   N  NT    0  -0.469   0.4042  -0.2861   0.5410
 OA2  C10   C  CH2   0  -0.403   1.4133   0.4405   1.2981
 OA2  C9    C  CR6   0   0.118   2.7568   0.4795   0.6135
 OA2  C11   C  CR16  0  -0.307   3.3124   1.6954   0.2300
 OA2  C14   C  CR16  0  -0.242   4.5504   1.7462  -0.4003
 OA2  C17   C  CR16  0  -0.266   5.2442   0.5738  -0.6605
 OA2  C15   C  CR16  0  -0.239   4.6958  -0.6469  -0.2822
 OA2  C12   C  CR16  0  -0.297   3.4629  -0.6941   0.3510
 OA2  C16   C  CH2   0  -0.364  -0.0061   0.3535  -0.6914
 OA2  C18   C  CR6   0   0.100  -0.9782   1.4951  -0.5127
 OA2  C19   C  CR16  0  -0.303  -1.0556   2.4719  -1.5025
 OA2  C21   C  CR16  0  -0.243  -1.9581   3.5204  -1.3977
 OA2  C23   C  CR16  0  -0.269  -2.7914   3.6134  -0.2900
 OA2  C22   C  CR16  0  -0.243  -2.7129   2.6497   0.7057
 OA2  C20   C  CR16  0  -0.280  -1.8146   1.5958   0.5931
 OA2  H5    H  HCR5  0   0.280  -0.9382  -4.3148   0.8700
 OA2  H81N  H  HNH2  0   0.412  -4.1171  -1.2818  -1.8195
 OA2  H82N  H  HNH2  0   0.414  -4.6721  -2.8837  -1.6776
 OA2  H101  H  HCH2  0   0.269   1.0516   1.4611   1.4497
 OA2  H102  H  HCH2  0   0.282   1.5034  -0.0106   2.2841
 OA2  H161  H  HCH2  0   0.275   0.8950   0.7323  -1.1829
 OA2  H162  H  HCH2  0   0.289  -0.4110  -0.3811  -1.3842
 OA2  H11   H  HCR6  0   0.254   2.7731   2.6152   0.4249
 OA2  H12   H  HCR6  0   0.255   3.0514  -1.6508   0.6475
 OA2  H14   H  HCR6  0   0.256   4.9675   2.7020  -0.6899
 OA2  H17   H  HCR6  0   0.256   6.2065   0.6081  -1.1549
 OA2  H15   H  HCR6  0   0.256   5.2332  -1.5660  -0.4784
 OA2  H19   H  HCR6  0   0.250  -0.4012   2.4154  -2.3652
 OA2  H20   H  HCR6  0   0.245  -1.7659   0.8558   1.3818
 OA2  H21   H  HCR6  0   0.255  -2.0050   4.2694  -2.1777
 OA2  H23   H  HCR6  0   0.255  -3.4919   4.4335  -0.2016
 OA2  H22   H  HCR6  0   0.254  -3.3540   2.7150   1.5756

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
 OA2  O2   C1    double    1.227  0.020  1.227
 OA2  C1   C3    single    1.463  0.020  1.463
 OA2  C1   N13   single    1.356  0.020  1.356
 OA2  C3   O4    aromatic  1.378  0.020  1.378
 OA2  C3   C5    aromatic  1.354  0.020  1.354
 OA2  O4   C6    aromatic  1.331  0.020  1.331
 OA2  C6   N8    single    1.340  0.020  1.340
 OA2  C6   N7    aromatic  1.304  0.020  1.304
 OA2  N7   C5    aromatic  1.366  0.020  1.366
 OA2  N13  C10   single    1.456  0.020  1.456
 OA2  N13  C16   single    1.448  0.020  1.448
 OA2  C10  C9    single    1.508  0.020  1.508
 OA2  C9   C11   aromatic  1.391  0.020  1.391
 OA2  C9   C12   aromatic  1.395  0.020  1.395
 OA2  C11  C14   aromatic  1.390  0.020  1.390
 OA2  C14  C17   aromatic  1.387  0.020  1.387
 OA2  C17  C15   aromatic  1.391  0.020  1.391
 OA2  C15  C12   aromatic  1.387  0.020  1.387
 OA2  C16  C18   single    1.510  0.020  1.510
 OA2  C18  C19   aromatic  1.393  0.020  1.393
 OA2  C18  C20   aromatic  1.390  0.020  1.390
 OA2  C19  C21   aromatic  1.387  0.020  1.387
 OA2  C21  C23   aromatic  1.389  0.020  1.389
 OA2  C23  C22   aromatic  1.388  0.020  1.388
 OA2  C22  C20   aromatic  1.389  0.020  1.389
 OA2  C5   H5    single    0.930  0.020  1.080
 OA2  N8   H81N  single    0.890  0.020  1.040
 OA2  N8   H82N  single    0.890  0.020  1.040
 OA2  C10  H101  single    0.970  0.020  1.090
 OA2  C10  H102  single    0.970  0.020  1.090
 OA2  C16  H161  single    0.970  0.020  1.090
 OA2  C16  H162  single    0.970  0.020  1.090
 OA2  C11  H11   single    0.930  0.020  1.080
 OA2  C12  H12   single    0.930  0.020  1.080
 OA2  C14  H14   single    0.930  0.020  1.080
 OA2  C17  H17   single    0.930  0.020  1.080
 OA2  C15  H15   single    0.930  0.020  1.080
 OA2  C19  H19   single    0.930  0.020  1.080
 OA2  C20  H20   single    0.930  0.020  1.080
 OA2  C21  H21   single    0.930  0.020  1.080
 OA2  C23  H23   single    0.930  0.020  1.080
 OA2  C22  H22   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
 OA2  N13   C1   C3    120.44  3.000
 OA2  N13   C1   O2    122.45  3.000
 OA2  C3    C1   O2    117.11  3.000
 OA2  C5    C3   O4    106.16  3.000
 OA2  C5    C3   C1    129.14  3.000
 OA2  O4    C3   C1    124.57  3.000
 OA2  C6    O4   C3    105.26  3.000
 OA2  N7    C6   N8    127.76  3.000
 OA2  N7    C6   O4    114.22  3.000
 OA2  N8    C6   O4    117.95  3.000
 OA2  H82N  N8   H81N  115.31  3.000
 OA2  H82N  N8   C6    116.39  3.000
 OA2  H81N  N8   C6    118.87  3.000
 OA2  C5    N7   C6    104.02  3.000
 OA2  H5    C5   N7    121.92  3.000
 OA2  H5    C5   C3    127.74  3.000
 OA2  N7    C5   C3    110.34  3.000
 OA2  C16   N13  C10   114.74  3.000
 OA2  C16   N13  C1    125.55  3.000
 OA2  C10   N13  C1    119.23  3.000
 OA2  H102  C10  H101  106.78  3.000
 OA2  H102  C10  C9    110.38  3.000
 OA2  H101  C10  C9    109.48  3.000
 OA2  H102  C10  N13   108.77  3.000
 OA2  H101  C10  N13   107.98  3.000
 OA2  C9    C10  N13   113.22  3.000
 OA2  C12   C9   C11   118.79  3.000
 OA2  C12   C9   C10   120.97  3.000
 OA2  C11   C9   C10   120.24  3.000
 OA2  H11   C11  C14   119.58  3.000
 OA2  H11   C11  C9    119.57  3.000
 OA2  C14   C11  C9    120.85  3.000
 OA2  H14   C14  C17   120.24  3.000
 OA2  H14   C14  C11   119.79  3.000
 OA2  C17   C14  C11   119.98  3.000
 OA2  H17   C17  C15   120.18  3.000
 OA2  H17   C17  C14   120.24  3.000
 OA2  C15   C17  C14   119.59  3.000
 OA2  H15   C15  C12   119.68  3.000
 OA2  H15   C15  C17   120.01  3.000
 OA2  C12   C15  C17   120.31  3.000
 OA2  H12   C12  C15   119.53  3.000
 OA2  H12   C12  C9    119.97  3.000
 OA2  C15   C12  C9    120.49  3.000
 OA2  H162  C16  H161  104.73  3.000
 OA2  H162  C16  C18   110.26  3.000
 OA2  H161  C16  C18   108.76  3.000
 OA2  H162  C16  N13   110.44  3.000
 OA2  H161  C16  N13   107.57  3.000
 OA2  C18   C16  N13   114.56  3.000
 OA2  C20   C18  C19   118.76  3.000
 OA2  C20   C18  C16   122.43  3.000
 OA2  C19   C18  C16   118.81  3.000
 OA2  H19   C19  C21   119.47  3.000
 OA2  H19   C19  C18   119.69  3.000
 OA2  C21   C19  C18   120.83  3.000
 OA2  H21   C21  C23   120.15  3.000
 OA2  H21   C21  C19   119.78  3.000
 OA2  C23   C21  C19   120.06  3.000
 OA2  H23   C23  C22   120.27  3.000
 OA2  H23   C23  C21   120.28  3.000
 OA2  C22   C23  C21   119.45  3.000
 OA2  H22   C22  C20   119.59  3.000
 OA2  H22   C22  C23   120.07  3.000
 OA2  C20   C22  C23   120.34  3.000
 OA2  H20   C20  C22   119.25  3.000
 OA2  H20   C20  C18   120.19  3.000
 OA2  C22   C20  C18   120.56  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
 OA2  CONST_01  N7    C6   O4   C3     0.00   0.0  0
 OA2  CONST_02  C6    N7   C5   C3     0.00   0.0  0
 OA2  CONST_03  N7    C5   C3   O4     0.00   0.0  0
 OA2  CONST_04  C5    N7   C6   O4     0.00   0.0  0
 OA2  CONST_05  C5    C3   O4   C6     0.00   0.0  0
 OA2  CONST_06  C17   C14  C11  C9     0.00   0.0  0
 OA2  CONST_07  C17   C15  C12  C9     0.00   0.0  0
 OA2  CONST_08  C15   C12  C9   C11    0.00   0.0  0
 OA2  CONST_09  C15   C17  C14  C11    0.00   0.0  0
 OA2  CONST_10  C12   C9   C11  C14    0.00   0.0  0
 OA2  CONST_11  C12   C15  C17  C14    0.00   0.0  0
 OA2  CONST_12  C23   C21  C19  C18    0.00   0.0  0
 OA2  CONST_13  C23   C22  C20  C18    0.00   0.0  0
 OA2  CONST_14  C22   C20  C18  C19    0.00   0.0  0
 OA2  CONST_15  C22   C23  C21  C19    0.00   0.0  0
 OA2  CONST_16  C20   C18  C19  C21    0.00   0.0  0
 OA2  CONST_17  C20   C22  C23  C21    0.00   0.0  0
 OA2  CONST_18  C6    O4   C3   C1   180.00   0.0  0
 OA2  CONST_19  N7    C5   C3   C1   180.00   0.0  0
 OA2  CONST_20  N8    C6   O4   C3   180.00   0.0  0
 OA2  CONST_21  C5    N7   C6   N8   180.00   0.0  0
 OA2  CONST_22  C14   C11  C9   C10  180.00   0.0  0
 OA2  CONST_23  C15   C12  C9   C10  180.00   0.0  0
 OA2  CONST_24  C21   C19  C18  C16  180.00   0.0  0
 OA2  CONST_25  C22   C20  C18  C16  180.00   0.0  0
 OA2  CONST_26  H5    C5   C3   O4   180.00   0.0  0
 OA2  CONST_27  H14   C14  C11  C9   180.00   0.0  0
 OA2  CONST_28  H15   C15  C12  C9   180.00   0.0  0
 OA2  CONST_29  H12   C12  C9   C11  180.00   0.0  0
 OA2  CONST_30  H17   C17  C14  C11  180.00   0.0  0
 OA2  CONST_31  H11   C11  C14  C17  180.00   0.0  0
 OA2  CONST_32  H21   C21  C19  C18  180.00   0.0  0
 OA2  CONST_33  H22   C22  C20  C18  180.00   0.0  0
 OA2  CONST_34  H20   C20  C18  C19  180.00   0.0  0
 OA2  CONST_35  H23   C23  C21  C19  180.00   0.0  0
 OA2  CONST_36  H19   C19  C21  C23  180.00   0.0  0
 OA2  CONST_38  H82N  N8   C6   O4   180.00   0.0  0
 OA2  CONST_39  C10   N13  C1   C3   180.00   0.0  0
 OA2  CONST_41  C10   N13  C1   O2     0.00   0.0  0
 OA2  Var_01    O4    C3   C1   O2   160.47  30.0  2
 OA2  Var_02    C11   C9   C10  N13  117.89  30.0  2
 OA2  Var_03    C19   C18  C16  N13  156.38  30.0  2
 OA2  Var_04    C9    C10  N13  C1   104.33  30.0  3
 OA2  Var_05    C18   C16  N13  C1   109.68  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
 OA2  plan-1  C1    0.020
 OA2  plan-1  C3    0.020
 OA2  plan-1  O4    0.020
 OA2  plan-1  C6    0.020
 OA2  plan-1  N8    0.020
 OA2  plan-1  N7    0.020
 OA2  plan-1  C5    0.020
 OA2  plan-1  H5    0.020
 OA2  plan-2  C10   0.020
 OA2  plan-2  C9    0.020
 OA2  plan-2  C11   0.020
 OA2  plan-2  C14   0.020
 OA2  plan-2  C17   0.020
 OA2  plan-2  C15   0.020
 OA2  plan-2  C12   0.020
 OA2  plan-2  H11   0.020
 OA2  plan-2  H12   0.020
 OA2  plan-2  H14   0.020
 OA2  plan-2  H17   0.020
 OA2  plan-2  H15   0.020
 OA2  plan-3  C16   0.020
 OA2  plan-3  C18   0.020
 OA2  plan-3  C19   0.020
 OA2  plan-3  C21   0.020
 OA2  plan-3  C23   0.020
 OA2  plan-3  C22   0.020
 OA2  plan-3  C20   0.020
 OA2  plan-3  H19   0.020
 OA2  plan-3  H20   0.020
 OA2  plan-3  H21   0.020
 OA2  plan-3  H23   0.020
 OA2  plan-3  H22   0.020
 OA2  plan-4  O2    0.020
 OA2  plan-4  C1    0.020
 OA2  plan-4  C3    0.020
 OA2  plan-4  N13   0.020
 OA2  plan-4  C10   0.020
 OA2  plan-4  C16   0.020
 OA2  plan-5  C6    0.020
 OA2  plan-5  N8    0.020
 OA2  plan-5  H81N  0.020
 OA2  plan-5  H82N  0.020

