# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 11:50:41 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]([C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14)C(=O)OC
#
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
 31P  31P  'methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate'  ligand  54  31  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_31P
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
 31P  CAW  C   CH3   0  -0.428   0.1925   3.0284  -2.7581
 31P  OAU  O   O2    0  -0.438  -0.6883   2.1401  -2.0680
 31P  CAT  C   C     0   0.607  -1.4255   2.6431  -1.0921
 31P  OAV  O   O     0  -0.446  -1.4179   3.8062  -0.7736
 31P  CAS  C   CH1   0  -0.381  -2.2609   1.5847  -0.4027
 31P  CBD  C   CH2   0  -0.418  -3.7272   2.0085  -0.3150
 31P  CBE  C   CH3   0  -0.673  -4.3727   2.2073  -1.6787
 31P  CAI  C   CH1   0  -0.240  -1.6620   1.3940   1.0103
 31P  NAH  N   N     0  -0.347  -0.2146   1.2854   1.0188
 31P  CAJ  C   CR5   0   0.415  -2.2411   0.2598   1.7789
 31P  NAN  N   N     0  -0.317  -2.8839   0.3297   2.9029
 31P  NAO  N   N     0  -0.337  -3.1146  -0.9389   3.3257
 31P  CAP  C   CR5   0   0.396  -2.6039  -1.7635   2.4567
 31P  CAR  C   CH3   0  -0.762  -2.6051  -3.2409   2.5685
 31P  NAK  N   NR5   0  -0.588  -2.0358  -1.0438   1.4427
 31P  CAE  C   CR6   0   0.278  -1.4019  -1.4914   0.2668
 31P  CAF  C   CR16  0  -0.252  -1.9610  -2.5224  -0.4693
 31P  CAA  C   CR16  0  -0.386  -1.3768  -2.9610  -1.6460
 31P  CAB  C   CR6   0   0.421  -0.2190  -2.3443  -2.1131
 31P  OAL  O   O2    0  -0.465   0.4175  -2.6738  -3.2446
 31P  CAM  C   CH3   0  -0.442  -0.1060  -3.7234  -4.0388
 31P  CAC  C   CR16  0  -0.380   0.3357  -1.2993  -1.3770
 31P  CAD  C   CR6   0   0.015  -0.2363  -0.8638  -0.1899
 31P  CAG  C   C     0   0.236   0.3903   0.2950   0.4999
 31P  CAQ  C   CR6   0   0.036   1.8729   0.3237   0.5587
 31P  CAX  C   CR16  0  -0.288   2.5442   1.5432   0.4911
 31P  CAY  C   CR16  0  -0.196   3.9237   1.5999   0.5853
 31P  CAZ  C   CR6   0  -0.046   4.6364   0.4232   0.7664
 31P  CL1  CL  CL    0  -0.118   6.3610   0.4865   0.8915
 31P  CBA  C   CR16  0  -0.193   3.9921  -0.8013   0.8458
 31P  CBB  C   CR16  0  -0.287   2.6114  -0.8445   0.7325
 31P  H1   H   HCH3  0   0.237   0.9262   3.4647  -2.0802
 31P  H2   H   HCH3  0   0.255   0.7028   2.4237  -3.5012
 31P  H3   H   HCH3  0   0.244  -0.3567   3.8273  -3.2554
 31P  H4   H   HCH1  0   0.281  -2.1979   0.6628  -0.9834
 31P  H5   H   HCH2  0   0.250  -4.2744   1.2370   0.2319
 31P  H6   H   HCH2  0   0.236  -3.8072   2.9216   0.2791
 31P  H7   H   HCH3  0   0.242  -5.4331   2.4340  -1.5710
 31P  H8   H   HCH3  0   0.228  -3.9209   3.0337  -2.2298
 31P  H9   H   HCH3  0   0.227  -4.2868   1.3104  -2.2938
 31P  H10  H   HCH1  0   0.294  -1.9120   2.2930   1.5777
 31P  H11  H   HCH3  0   0.270  -3.3588  -3.6990   1.9282
 31P  H12  H   HCH3  0   0.270  -1.6369  -3.6645   2.3026
 31P  H13  H   HCH3  0   0.281  -2.8333  -3.5159   3.5955
 31P  H14  H   HCR6  0   0.289  -2.8824  -2.9866  -0.1464
 31P  H15  H   HCR6  0   0.298  -1.8514  -3.7656  -2.1895
 31P  H16  H   HCH3  0   0.265   0.5621  -3.8260  -4.8896
 31P  H17  H   HCH3  0   0.235  -0.1314  -4.6707  -3.4950
 31P  H18  H   HCH3  0   0.235  -1.1100  -3.4948  -4.4043
 31P  H19  H   HCR6  0   0.280   1.2266  -0.8126  -1.7529
 31P  H20  H   HCR6  0   0.264   1.9813   2.4567   0.3529
 31P  H21  H   HCR6  0   0.285   4.4366   2.5494   0.5163
 31P  H22  H   HCR6  0   0.286   4.5549  -1.7122   0.9959
 31P  H23  H   HCR6  0   0.274   2.1132  -1.8032   0.7981

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
 31P  CBE  CBD  single    1.522  0.020  1.522
 31P  CAR  CAP  single    1.482  0.020  1.482
 31P  NAO  CAP  aromatic  1.302  0.020  1.302
 31P  NAO  NAN  aromatic  1.357  0.020  1.357
 31P  CAP  NAK  aromatic  1.367  0.020  1.367
 31P  CAF  CAA  aromatic  1.385  0.020  1.385
 31P  CAF  CAE  aromatic  1.385  0.020  1.385
 31P  CBD  CAS  single    1.529  0.020  1.529
 31P  NAN  CAJ  aromatic  1.297  0.020  1.297
 31P  CAA  CAB  aromatic  1.392  0.020  1.392
 31P  NAK  CAJ  aromatic  1.362  0.020  1.362
 31P  NAK  CAE  aromatic  1.409  0.020  1.409
 31P  CAJ  CAI  single    1.487  0.020  1.487
 31P  CAE  CAD  aromatic  1.400  0.020  1.400
 31P  CAM  OAL  single    1.416  0.020  1.416
 31P  CAS  CAI  single    1.547  0.020  1.547
 31P  CAS  CAT  single    1.514  0.020  1.514
 31P  CAI  NAH  single    1.451  0.020  1.451
 31P  CAB  OAL  single    1.339  0.020  1.339
 31P  CAB  CAC  aromatic  1.393  0.020  1.393
 31P  CAD  CAC  aromatic  1.388  0.020  1.388
 31P  CAD  CAG  single    1.487  0.020  1.487
 31P  CAT  OAU  single    1.322  0.020  1.322
 31P  CAT  OAV  double    1.206  0.020  1.206
 31P  OAU  CAW  single    1.429  0.020  1.429
 31P  NAH  CAG  double    1.271  0.020  1.271
 31P  CAG  CAQ  single    1.484  0.020  1.484
 31P  CAQ  CAX  aromatic  1.394  0.020  1.394
 31P  CAQ  CBB  aromatic  1.393  0.020  1.393
 31P  CAX  CAY  aromatic  1.384  0.020  1.384
 31P  CBB  CBA  aromatic  1.386  0.020  1.386
 31P  CAY  CAZ  aromatic  1.388  0.020  1.388
 31P  CBA  CAZ  aromatic  1.386  0.020  1.386
 31P  CAZ  CL1  single    1.730  0.020  1.730
 31P  CAW  H1   single    0.970  0.020  1.090
 31P  CAW  H2   single    0.970  0.020  1.090
 31P  CAW  H3   single    0.970  0.020  1.090
 31P  CAS  H4   single    0.970  0.020  1.090
 31P  CBD  H5   single    0.970  0.020  1.090
 31P  CBD  H6   single    0.970  0.020  1.090
 31P  CBE  H7   single    0.970  0.020  1.090
 31P  CBE  H8   single    0.970  0.020  1.090
 31P  CBE  H9   single    0.970  0.020  1.090
 31P  CAI  H10  single    0.970  0.020  1.090
 31P  CAR  H11  single    0.970  0.020  1.090
 31P  CAR  H12  single    0.970  0.020  1.090
 31P  CAR  H13  single    0.970  0.020  1.090
 31P  CAF  H14  single    0.930  0.020  1.080
 31P  CAA  H15  single    0.930  0.020  1.080
 31P  CAM  H16  single    0.970  0.020  1.090
 31P  CAM  H17  single    0.970  0.020  1.090
 31P  CAM  H18  single    0.970  0.020  1.090
 31P  CAC  H19  single    0.930  0.020  1.080
 31P  CAX  H20  single    0.930  0.020  1.080
 31P  CAY  H21  single    0.930  0.020  1.080
 31P  CBA  H22  single    0.930  0.020  1.080
 31P  CBB  H23  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
 31P  H3   CAW  H2   109.45  3.000
 31P  H3   CAW  H1   109.24  3.000
 31P  H2   CAW  H1   109.40  3.000
 31P  H3   CAW  OAU  111.45  3.000
 31P  H2   CAW  OAU  105.91  3.000
 31P  H1   CAW  OAU  111.31  3.000
 31P  CAT  OAU  CAW  117.62  3.000
 31P  CAS  CAT  OAV  123.87  3.000
 31P  OAV  CAT  OAU  123.94  3.000
 31P  CAS  CAT  OAU  112.18  3.000
 31P  H4   CAS  CAI  111.08  3.000
 31P  H4   CAS  CBD  108.67  3.000
 31P  CAI  CAS  CBD  110.69  3.000
 31P  H4   CAS  CAT  108.44  3.000
 31P  CAI  CAS  CAT  106.77  3.000
 31P  CBD  CAS  CAT  111.19  3.000
 31P  H6   CBD  H5   106.34  3.000
 31P  H6   CBD  CBE  110.31  3.000
 31P  H5   CBD  CBE  109.17  3.000
 31P  H6   CBD  CAS  109.46  3.000
 31P  H5   CBD  CAS  108.26  3.000
 31P  CBE  CBD  CAS  113.06  3.000
 31P  H9   CBE  H8   107.77  3.000
 31P  H9   CBE  H7   107.66  3.000
 31P  H8   CBE  H7   107.17  3.000
 31P  H9   CBE  CBD  111.38  3.000
 31P  H8   CBE  CBD  112.08  3.000
 31P  H7   CBE  CBD  110.57  3.000
 31P  H10  CAI  CAJ  105.67  3.000
 31P  H10  CAI  NAH  106.67  3.000
 31P  CAJ  CAI  NAH  109.16  3.000
 31P  H10  CAI  CAS  106.53  3.000
 31P  NAH  CAI  CAS  113.63  3.000
 31P  CAJ  CAI  CAS  114.54  3.000
 31P  CAG  NAH  CAI  122.03  3.000
 31P  NAK  CAJ  NAN  109.89  3.000
 31P  NAK  CAJ  CAI  122.93  3.000
 31P  NAN  CAJ  CAI  126.86  3.000
 31P  NAO  NAN  CAJ  107.70  3.000
 31P  CAP  NAO  NAN  108.50  3.000
 31P  NAK  CAP  CAR  125.53  3.000
 31P  NAK  CAP  NAO  108.94  3.000
 31P  CAR  CAP  NAO  125.50  3.000
 31P  H13  CAR  H12  108.58  3.000
 31P  H13  CAR  H11  107.66  3.000
 31P  H12  CAR  H11  107.92  3.000
 31P  H13  CAR  CAP  108.88  3.000
 31P  H12  CAR  CAP  111.62  3.000
 31P  H11  CAR  CAP  112.04  3.000
 31P  CAE  NAK  CAP  129.71  3.000
 31P  CAE  NAK  CAJ  125.31  3.000
 31P  CAP  NAK  CAJ  104.96  3.000
 31P  CAD  CAE  CAF  119.76  3.000
 31P  CAD  CAE  NAK  120.29  3.000
 31P  CAF  CAE  NAK  119.90  3.000
 31P  H14  CAF  CAA  118.51  3.000
 31P  H14  CAF  CAE  120.33  3.000
 31P  CAA  CAF  CAE  121.14  3.000
 31P  H15  CAA  CAB  121.75  3.000
 31P  H15  CAA  CAF  118.54  3.000
 31P  CAB  CAA  CAF  119.70  3.000
 31P  CAC  CAB  OAL  116.21  3.000
 31P  CAC  CAB  CAA  119.08  3.000
 31P  OAL  CAB  CAA  124.72  3.000
 31P  CAM  OAL  CAB  118.71  3.000
 31P  H18  CAM  H17  109.05  3.000
 31P  H18  CAM  H16  108.83  3.000
 31P  H17  CAM  H16  108.79  3.000
 31P  H18  CAM  OAL  111.85  3.000
 31P  H17  CAM  OAL  111.84  3.000
 31P  H16  CAM  OAL  106.37  3.000
 31P  H19  CAC  CAD  119.67  3.000
 31P  H19  CAC  CAB  118.78  3.000
 31P  CAD  CAC  CAB  121.54  3.000
 31P  CAG  CAD  CAC  117.89  3.000
 31P  CAG  CAD  CAE  123.27  3.000
 31P  CAC  CAD  CAE  118.78  3.000
 31P  CAQ  CAG  CAD  117.03  3.000
 31P  CAQ  CAG  NAH  116.37  3.000
 31P  CAD  CAG  NAH  126.58  3.000
 31P  CBB  CAQ  CAX  118.98  3.000
 31P  CBB  CAQ  CAG  121.23  3.000
 31P  CAX  CAQ  CAG  119.75  3.000
 31P  H20  CAX  CAY  119.52  3.000
 31P  H20  CAX  CAQ  119.63  3.000
 31P  CAY  CAX  CAQ  120.85  3.000
 31P  H21  CAY  CAZ  120.62  3.000
 31P  H21  CAY  CAX  120.29  3.000
 31P  CAZ  CAY  CAX  119.08  3.000
 31P  CBA  CAZ  CL1  119.45  3.000
 31P  CL1  CAZ  CAY  119.36  3.000
 31P  CBA  CAZ  CAY  121.19  3.000
 31P  H22  CBA  CBB  120.24  3.000
 31P  H22  CBA  CAZ  120.68  3.000
 31P  CBB  CBA  CAZ  119.08  3.000
 31P  H23  CBB  CBA  118.76  3.000
 31P  H23  CBB  CAQ  120.42  3.000
 31P  CBA  CBB  CAQ  120.81  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
 31P  CONST_01  CAP  NAO  NAN  CAJ     0.00   0.0  0
 31P  CONST_02  NAO  CAP  NAK  CAJ     0.00   0.0  0
 31P  CONST_05  NAK  CAP  NAO  NAN     0.00   0.0  0
 31P  CONST_06  CAP  NAK  CAJ  NAN     0.00   0.0  0
 31P  CONST_07  CAE  NAK  CAJ  NAN   180.00   0.0  0
 31P  CONST_08  CAE  NAK  CAP  NAO   180.00   0.0  0
 31P  CONST_09  NAK  CAJ  NAN  NAO     0.00   0.0  0
 31P  CONST_12  CAA  CAF  CAE  NAK   180.00   0.0  0
 31P  CONST_13  CAC  CAD  CAE  NAK   180.00   0.0  0
 31P  CONST_14  CAB  CAA  CAF  CAE     0.00   0.0  0
 31P  CONST_15  CAB  CAC  CAD  CAE     0.00   0.0  0
 31P  CONST_16  CAC  CAB  CAA  CAF     0.00   0.0  0
 31P  CONST_17  CAC  CAD  CAE  CAF     0.00   0.0  0
 31P  CONST_18  CAD  CAE  CAF  CAA     0.00   0.0  0
 31P  CONST_19  CAD  CAC  CAB  CAA     0.00   0.0  0
 31P  CONST_20  CAZ  CAY  CAX  CAQ     0.00   0.0  0
 31P  CONST_21  CAZ  CBA  CBB  CAQ     0.00   0.0  0
 31P  CONST_22  CBA  CBB  CAQ  CAX     0.00   0.0  0
 31P  CONST_23  CBA  CAZ  CAY  CAX     0.00   0.0  0
 31P  CONST_24  CBB  CAQ  CAX  CAY     0.00   0.0  0
 31P  CONST_25  CBB  CBA  CAZ  CAY     0.00   0.0  0
 31P  CONST_26  CAY  CAX  CAQ  CAG   180.00   0.0  0
 31P  CONST_27  CBA  CBB  CAQ  CAG   180.00   0.0  0
 31P  CONST_28  CAR  CAP  NAK  CAJ   180.00   0.0  0
 31P  CONST_29  CAR  CAP  NAO  NAN   180.00   0.0  0
 31P  CONST_30  CAE  NAK  CAP  CAR     0.00   0.0  0
 31P  CONST_31  OAL  CAB  CAA  CAF   180.00   0.0  0
 31P  CONST_32  CAD  CAC  CAB  OAL   180.00   0.0  0
 31P  CONST_33  CL1  CAZ  CAY  CAX   180.00   0.0  0
 31P  CONST_34  CBB  CBA  CAZ  CL1   180.00   0.0  0
 31P  CONST_35  H14  CAF  CAE  NAK     0.00   0.0  0
 31P  CONST_36  H15  CAA  CAF  CAE   180.00   0.0  0
 31P  CONST_37  H19  CAC  CAD  CAE   180.00   0.0  0
 31P  CONST_38  H20  CAX  CAQ  CAG     0.00   0.0  0
 31P  CONST_39  H23  CBB  CAQ  CAG     0.00   0.0  0
 31P  CONST_40  H21  CAY  CAX  CAQ   180.00   0.0  0
 31P  CONST_41  H22  CBA  CBB  CAQ   180.00   0.0  0
 31P  Var_01    CAD  CAG  NAH  CAI     0.82  30.0  1
 31P  Var_02    CAE  CAD  CAG  NAH   -40.96  30.0  1
 31P  Var_03    CAX  CAQ  CAG  NAH   -32.90  30.0  2
 31P  Var_04    CAC  CAB  OAL  CAM  -179.59  30.0  1
 31P  Var_05    H11  CAR  CAP  NAO   102.94  30.0  2
 31P  Var_06    H16  CAM  OAL  CAB  -179.47  30.0  3
 31P  Var_07    CAS  CAT  OAU  CAW  -177.22  30.0  1
 31P  Var_08    H1   CAW  OAU  CAT    60.66  30.0  3
 31P  Var_09    H7   CBE  CBD  CAS   175.72  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
 31P  chir_01  CAS  CBD  CAI  CAT  positiv
 31P  chir_02  CAI  NAH  CAS  CAJ  negativ

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
 31P  plan-1  CAG  0.020
 31P  plan-1  CAQ  0.020
 31P  plan-1  CAX  0.020
 31P  plan-1  CAY  0.020
 31P  plan-1  CAZ  0.020
 31P  plan-1  CL1  0.020
 31P  plan-1  CBA  0.020
 31P  plan-1  CBB  0.020
 31P  plan-1  H20  0.020
 31P  plan-1  H21  0.020
 31P  plan-1  H22  0.020
 31P  plan-1  H23  0.020
 31P  plan-2  CAI  0.020
 31P  plan-2  CAJ  0.020
 31P  plan-2  NAN  0.020
 31P  plan-2  NAO  0.020
 31P  plan-2  CAP  0.020
 31P  plan-2  CAR  0.020
 31P  plan-2  NAK  0.020
 31P  plan-2  CAE  0.020
 31P  plan-3  NAK  0.020
 31P  plan-3  CAE  0.020
 31P  plan-3  CAF  0.020
 31P  plan-3  CAA  0.020
 31P  plan-3  CAB  0.020
 31P  plan-3  OAL  0.020
 31P  plan-3  CAC  0.020
 31P  plan-3  CAD  0.020
 31P  plan-3  CAG  0.020
 31P  plan-3  H14  0.020
 31P  plan-3  H15  0.020
 31P  plan-3  H19  0.020
 31P  plan-4  OAU  0.020
 31P  plan-4  CAT  0.020
 31P  plan-4  OAV  0.020
 31P  plan-4  CAS  0.020

