# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 08:52:15 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@H]1CN(C(=O)CSCCC(O)=O)c2ccccc2O1
#
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
 Q5G  Q5G  '3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid'  ligand  37  22  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Q5G
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
 Q5G  C20  C  C      0   0.422   6.3798  -0.6583   0.1640
 Q5G  C01  C  CR16   0  -0.278  -3.9266   3.1488  -0.2681
 Q5G  C02  C  CR16   0  -0.252  -4.9652   2.4006   0.2743
 Q5G  C03  C  CR16   0  -0.360  -4.7771   1.0625   0.5707
 Q5G  C04  C  CR6    0   0.339  -3.5405   0.4655   0.3464
 Q5G  C05  C  CR6    0   0.274  -2.4870   1.2175  -0.1800
 Q5G  C06  C  CR16   0  -0.291  -2.6984   2.5550  -0.5045
 Q5G  N07  N  NT     0  -0.559  -1.2711   0.5418  -0.4283
 Q5G  C08  C  CH2    0  -0.383  -1.4759  -0.8524  -0.7649
 Q5G  C09  C  CH1    0  -0.057  -2.2207  -1.5150   0.3877
 Q5G  O10  O  O2     0  -0.477  -3.4307  -0.8451   0.6564
 Q5G  C11  C  C      0   0.483  -2.5756  -2.9544   0.0205
 Q5G  O12  O  O      0  -0.464  -3.6014  -3.2185  -0.5786
 Q5G  N13  N  NH2    0  -0.798  -1.6386  -3.8452   0.3586
 Q5G  C14  C  C      0   0.569  -0.0673   1.0705  -0.0572
 Q5G  O15  O  O      0  -0.452   0.0365   2.1908   0.4005
 Q5G  C16  C  CH2    0  -0.721   1.1505   0.1939  -0.2550
 Q5G  S17  S  S2     0  -0.006   2.6296   1.1423   0.1701
 Q5G  C18  C  CH2    0  -0.533   3.8657  -0.1722  -0.0634
 Q5G  C19  C  CH2    0  -0.586   5.2364   0.3683   0.2984
 Q5G  O21  O  O      0  -0.604   6.0721  -1.8292  -0.1287
 Q5G  O22  O  OC    -1  -0.624   7.5278  -0.2169   0.3701
 Q5G  H3   H  HCR6   0   0.269  -5.5834   0.4674   0.9807
 Q5G  H4   H  HCR6   0   0.271  -1.9023   3.1310  -0.9523
 Q5G  H5   H  HCH2   0   0.301  -2.0603  -0.9163  -1.6857
 Q5G  H6   H  HCH2   0   0.308  -0.5353  -1.3630  -0.9462
 Q5G  H7   H  HCH1   0   0.280  -1.5835  -1.4926   1.2802
 Q5G  H8   H  HNH2   0   0.414  -0.8348  -3.5971   0.9105
 Q5G  H9   H  HNH2   0   0.412  -1.7384  -4.8151   0.1045
 Q5G  H10  H  HCH2   0   0.299   1.0912  -0.6903   0.3871
 Q5G  H11  H  HCH2   0   0.308   1.2130  -0.1602  -1.2870
 Q5G  H12  H  HCH2   0   0.253   3.6023  -1.0196   0.5707
 Q5G  H13  H  HCH2   0   0.253   3.8413  -0.5107  -1.1001
 Q5G  H14  H  HCH2   0   0.236   5.2290   0.7395   1.3288
 Q5G  H15  H  HCH2   0   0.234   5.4760   1.2364  -0.3237
 Q5G  H1   H  HCR6   0   0.258  -4.0758   4.1900  -0.5195
 Q5G  H2   H  HCR6   0   0.261  -5.9291   2.8564   0.4587

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
 Q5G  C02  C01  aromatic  1.390  0.020  1.390
 Q5G  C02  C03  aromatic  1.383  0.020  1.383
 Q5G  C01  C06  aromatic  1.385  0.020  1.385
 Q5G  C03  C04  aromatic  1.391  0.020  1.391
 Q5G  C06  C05  aromatic  1.392  0.020  1.392
 Q5G  C04  C05  aromatic  1.397  0.020  1.397
 Q5G  C04  O10  single    1.351  0.020  1.351
 Q5G  C05  N07  single    1.413  0.020  1.413
 Q5G  O15  C14  double    1.215  0.020  1.215
 Q5G  O10  C09  single    1.409  0.020  1.409
 Q5G  N07  C14  single    1.366  0.020  1.366
 Q5G  N07  C08  single    1.449  0.020  1.449
 Q5G  C14  C16  single    1.513  0.020  1.513
 Q5G  C09  C08  single    1.524  0.020  1.524
 Q5G  C09  C11  single    1.527  0.020  1.527
 Q5G  O12  C11  double    1.217  0.020  1.217
 Q5G  C16  S17  single    1.808  0.020  1.808
 Q5G  C11  N13  single    1.336  0.020  1.336
 Q5G  C18  S17  single    1.819  0.020  1.819
 Q5G  C18  C19  single    1.517  0.020  1.517
 Q5G  C19  C20  single    1.542  0.020  1.542
 Q5G  C20  O21  deloc     1.246  0.020  1.246
 Q5G  C20  O22  deloc     1.247  0.020  1.247
 Q5G  C01  H1   single    0.930  0.020  1.080
 Q5G  C02  H2   single    0.930  0.020  1.080
 Q5G  C03  H3   single    0.930  0.020  1.080
 Q5G  C06  H4   single    0.930  0.020  1.080
 Q5G  C08  H5   single    0.970  0.020  1.090
 Q5G  C08  H6   single    0.970  0.020  1.090
 Q5G  C09  H7   single    0.970  0.020  1.090
 Q5G  N13  H8   single    0.860  0.020  1.020
 Q5G  N13  H9   single    0.860  0.020  1.020
 Q5G  C16  H10  single    0.970  0.020  1.090
 Q5G  C16  H11  single    0.970  0.020  1.090
 Q5G  C18  H12  single    0.970  0.020  1.090
 Q5G  C18  H13  single    0.970  0.020  1.090
 Q5G  C19  H14  single    0.970  0.020  1.090
 Q5G  C19  H15  single    0.970  0.020  1.090

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
 Q5G  O22  C20  O21  126.80  3.000
 Q5G  O22  C20  C19  115.62  3.000
 Q5G  O21  C20  C19  117.58  3.000
 Q5G  H1   C01  C06  119.71  3.000
 Q5G  H1   C01  C02  120.38  3.000
 Q5G  C06  C01  C02  119.90  3.000
 Q5G  H2   C02  C03  119.47  3.000
 Q5G  H2   C02  C01  120.35  3.000
 Q5G  C03  C02  C01  120.17  3.000
 Q5G  H3   C03  C04  119.15  3.000
 Q5G  H3   C03  C02  120.77  3.000
 Q5G  C04  C03  C02  120.09  3.000
 Q5G  O10  C04  C05  123.18  3.000
 Q5G  O10  C04  C03  116.83  3.000
 Q5G  C05  C04  C03  119.99  3.000
 Q5G  N07  C05  C06  123.30  3.000
 Q5G  N07  C05  C04  117.23  3.000
 Q5G  C06  C05  C04  119.36  3.000
 Q5G  H4   C06  C05  119.81  3.000
 Q5G  H4   C06  C01  119.74  3.000
 Q5G  C05  C06  C01  120.45  3.000
 Q5G  C14  N07  C08  124.06  3.000
 Q5G  C08  N07  C05  112.30  3.000
 Q5G  C14  N07  C05  121.69  3.000
 Q5G  H6   C08  H5   107.17  3.000
 Q5G  H6   C08  C09  110.20  3.000
 Q5G  H5   C08  C09  110.53  3.000
 Q5G  H6   C08  N07  111.65  3.000
 Q5G  H5   C08  N07  109.13  3.000
 Q5G  C09  C08  N07  108.17  3.000
 Q5G  H7   C09  C11  110.48  3.000
 Q5G  H7   C09  O10  109.51  3.000
 Q5G  C11  C09  O10  107.12  3.000
 Q5G  H7   C09  C08  108.82  3.000
 Q5G  C11  C09  C08  109.97  3.000
 Q5G  O10  C09  C08  110.93  3.000
 Q5G  C09  O10  C04  119.16  3.000
 Q5G  N13  C11  O12  124.82  3.000
 Q5G  N13  C11  C09  113.86  3.000
 Q5G  O12  C11  C09  121.25  3.000
 Q5G  H9   N13  H8   117.06  3.000
 Q5G  H9   N13  C11  120.56  3.000
 Q5G  H8   N13  C11  122.31  3.000
 Q5G  C16  C14  O15  120.98  3.000
 Q5G  C16  C14  N07  116.71  3.000
 Q5G  O15  C14  N07  122.32  3.000
 Q5G  H11  C16  H10  107.18  3.000
 Q5G  H11  C16  S17  110.19  3.000
 Q5G  H10  C16  S17  109.28  3.000
 Q5G  H11  C16  C14  110.92  3.000
 Q5G  H10  C16  C14  110.35  3.000
 Q5G  S17  C16  C14  108.89  3.000
 Q5G  C18  S17  C16   98.44  3.000
 Q5G  H13  C18  H12  107.82  3.000
 Q5G  H13  C18  C19  110.94  3.000
 Q5G  H12  C18  C19  110.87  3.000
 Q5G  H13  C18  S17  109.33  3.000
 Q5G  H12  C18  S17  108.82  3.000
 Q5G  C19  C18  S17  109.02  3.000
 Q5G  H15  C19  H14  105.51  3.000
 Q5G  H15  C19  C18  110.17  3.000
 Q5G  H14  C19  C18  109.81  3.000
 Q5G  H15  C19  C20  108.43  3.000
 Q5G  H14  C19  C20  108.22  3.000
 Q5G  C18  C19  C20  114.32  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
 Q5G  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 Q5G  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 Q5G  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 Q5G  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 Q5G  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 Q5G  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 Q5G  CONST_07  H3   C03  C02  C01   180.00   0.0  0
 Q5G  CONST_08  H4   C06  C01  C02   180.00   0.0  0
 Q5G  CONST_09  H1   C01  C02  C03   180.00   0.0  0
 Q5G  CONST_10  H2   C02  C03  C04   180.00   0.0  0
 Q5G  CONST_11  O15  C14  N07  C05     0.00   0.0  0
 Q5G  CONST_12  C16  C14  N07  C05   180.00   0.0  0
 Q5G  CONST_13  O15  C14  N07  C08   180.00   0.0  0
 Q5G  CONST_14  C16  C14  N07  C08     0.00   0.0  0
 Q5G  CONST_15  H8   N13  C11  C09     0.00   0.0  0
 Q5G  CONST_16  H9   N13  C11  C09   180.00   0.0  0
 Q5G  Var_01    C08  N07  C05  C04    30.26  30.0  1
 Q5G  Var_02    C09  C08  N07  C05   -58.15  30.0  1
 Q5G  Var_03    S17  C16  C14  N07   175.31  30.0  3
 Q5G  Var_04    S17  C18  C19  C20   179.12  30.0  1
 Q5G  Var_05    C19  C18  S17  C16  -177.61  30.0  1
 Q5G  Var_06    O21  C20  C19  C18    -4.86  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 Q5G  chir_01  C09  O10  C08  C11  positiv

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
 Q5G  plan-1  C09  0.020
 Q5G  plan-1  C11  0.020
 Q5G  plan-1  O12  0.020
 Q5G  plan-1  N13  0.020
 Q5G  plan-1  H8   0.020
 Q5G  plan-1  H9   0.020
 Q5G  plan-2  C01  0.020
 Q5G  plan-2  C02  0.020
 Q5G  plan-2  C03  0.020
 Q5G  plan-2  C04  0.020
 Q5G  plan-2  C05  0.020
 Q5G  plan-2  C06  0.020
 Q5G  plan-2  N07  0.020
 Q5G  plan-2  O10  0.020
 Q5G  plan-2  H3   0.020
 Q5G  plan-2  H4   0.020
 Q5G  plan-2  H1   0.020
 Q5G  plan-2  H2   0.020
 Q5G  plan-3  C05  0.020
 Q5G  plan-3  N07  0.020
 Q5G  plan-3  C08  0.020
 Q5G  plan-3  C14  0.020
 Q5G  plan-3  O15  0.020
 Q5G  plan-3  C16  0.020
 Q5G  plan-4  C20  0.020
 Q5G  plan-4  C19  0.020
 Q5G  plan-4  O21  0.020
 Q5G  plan-4  O22  0.020

