# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 13:31:01 2020
#   Inital geometry file: a 131 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]propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
#
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
 31O  31O  'methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate'  ligand  51  30  .  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_31O
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
 31O  CAW  C   CH3   0  -0.429   0.4827  -2.6262   3.0808
 31O  OAU  O   O2    0  -0.439  -0.5175  -1.9269   2.3387
 31O  CAT  C   C     0   0.614  -1.3103  -2.6411   1.5568
 31O  OAV  O   O     0  -0.446  -1.2666  -3.8428   1.4717
 31O  CAS  C   CH1   0  -0.387  -2.2551  -1.7705   0.7564
 31O  CBD  C   CH3   0  -0.654  -3.6715  -2.3304   0.7762
 31O  CAI  C   CH1   0  -0.242  -1.7121  -1.7293  -0.6954
 31O  NAH  N   N     0  -0.348  -0.2804  -1.5109  -0.7841
 31O  CAJ  C   CR5   0   0.414  -2.4077  -0.7515  -1.5750
 31O  NAN  N   N     0  -0.317  -3.0817  -1.0116  -2.6516
 31O  NAO  N   N     0  -0.338  -3.4320   0.1722  -3.2154
 31O  CAP  C   CR5   0   0.397  -2.9620   1.1366  -2.4771
 31O  CAR  C   CH3   0  -0.763  -3.0958   2.5847  -2.7629
 31O  NAK  N   NR5   0  -0.587  -2.2996   0.5967  -1.4102
 31O  CAE  C   CR6   0   0.277  -1.6663   1.2381  -0.3271
 31O  CAF  C   CR16  0  -0.251  -2.2842   2.3069   0.3000
 31O  CAA  C   CR16  0  -0.386  -1.7013   2.9305   1.3907
 31O  CAB  C   CR6   0   0.420  -0.4849   2.4646   1.8826
 31O  OAL  O   O2    0  -0.465   0.1549   2.9798   2.9411
 31O  CAM  C   CH3   0  -0.442  -0.4377   4.0655   3.6305
 31O  CAC  C   CR16  0  -0.378   0.1312   1.3834   1.2560
 31O  CAD  C   CR6   0   0.010  -0.4395   0.7637   0.1535
 31O  CAG  C   C     0   0.240   0.2571  -0.4179  -0.4200
 31O  CAQ  C   CR6   0   0.036   1.7334  -0.3328  -0.5409
 31O  CAX  C   CR16  0  -0.288   2.5121  -1.4735  -0.3547
 31O  CAY  C   CR16  0  -0.196   3.8880  -1.4242  -0.4946
 31O  CAZ  C   CR6   0  -0.047   4.4884  -0.2226  -0.8427
 31O  CL1  CL  CL    0  -0.118   6.2076  -0.1536  -1.0235
 31O  CBA  C   CR16  0  -0.193   3.7358   0.9237  -1.0434
 31O  CBB  C   CR16  0  -0.287   2.3605   0.8632  -0.8827
 31O  H1   H   HCH3  0   0.254   1.0440  -1.8660   3.6153
 31O  H2   H   HCH3  0   0.245   0.0372  -3.3184   3.7944
 31O  H3   H   HCH3  0   0.237   1.1550  -3.1747   2.4211
 31O  H4   H   HCH1  0   0.287  -2.2591  -0.7711   1.1907
 31O  H5   H   HCH3  0   0.239  -3.7102  -3.3308   0.3464
 31O  H6   H   HCH3  0   0.254  -4.0523  -2.3807   1.7958
 31O  H7   H   HCH3  0   0.249  -4.3442  -1.6901   0.2060
 31O  H8   H   HCH1  0   0.295  -1.9092  -2.7128  -1.1275
 31O  H9   H   HCH3  0   0.271  -3.8957   3.0411  -2.1792
 31O  H10  H   HCH3  0   0.270  -2.1745   3.1241  -2.5462
 31O  H11  H   HCH3  0   0.282  -3.3371   2.7173  -3.8149
 31O  H12  H   HCR6  0   0.289  -3.2504   2.6536  -0.0386
 31O  H13  H   HCR6  0   0.297  -2.2238   3.7587   1.8483
 31O  H14  H   HCH3  0   0.266   0.2401   4.3215   4.4406
 31O  H15  H   HCH3  0   0.234  -0.5615   4.9382   2.9850
 31O  H16  H   HCH3  0   0.235  -1.4077   3.7964   4.0556
 31O  H17  H   HCR6  0   0.279   1.0709   1.0215   1.6535
 31O  H18  H   HCR6  0   0.264   2.0389  -2.4085  -0.0862
 31O  H19  H   HCR6  0   0.285   4.4851  -2.3107  -0.3311
 31O  H20  H   HCR6  0   0.286   4.2106   1.8544  -1.3215
 31O  H21  H   HCR6  0   0.274   1.7771   1.7607  -1.0418

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
 31O  CAR  CAP  single    1.482  0.020  1.482
 31O  NAO  CAP  aromatic  1.302  0.020  1.302
 31O  NAO  NAN  aromatic  1.357  0.020  1.357
 31O  CAP  NAK  aromatic  1.367  0.020  1.367
 31O  CBD  CAS  single    1.523  0.020  1.523
 31O  CAF  CAA  aromatic  1.385  0.020  1.385
 31O  CAF  CAE  aromatic  1.385  0.020  1.385
 31O  NAN  CAJ  aromatic  1.297  0.020  1.297
 31O  CAA  CAB  aromatic  1.392  0.020  1.392
 31O  NAK  CAJ  aromatic  1.363  0.020  1.363
 31O  NAK  CAE  aromatic  1.409  0.020  1.409
 31O  CAJ  CAI  single    1.488  0.020  1.488
 31O  CAE  CAD  aromatic  1.400  0.020  1.400
 31O  CAM  OAL  single    1.416  0.020  1.416
 31O  CAS  CAI  single    1.551  0.020  1.551
 31O  CAS  CAT  single    1.514  0.020  1.514
 31O  CAI  NAH  single    1.451  0.020  1.451
 31O  CAB  OAL  single    1.340  0.020  1.340
 31O  CAB  CAC  aromatic  1.393  0.020  1.393
 31O  CAD  CAC  aromatic  1.388  0.020  1.388
 31O  CAD  CAG  single    1.487  0.020  1.487
 31O  CAT  OAU  single    1.323  0.020  1.323
 31O  CAT  OAV  double    1.205  0.020  1.205
 31O  OAU  CAW  single    1.428  0.020  1.428
 31O  NAH  CAG  double    1.271  0.020  1.271
 31O  CAG  CAQ  single    1.484  0.020  1.484
 31O  CAQ  CBB  aromatic  1.393  0.020  1.393
 31O  CAQ  CAX  aromatic  1.394  0.020  1.394
 31O  CBB  CBA  aromatic  1.386  0.020  1.386
 31O  CAX  CAY  aromatic  1.384  0.020  1.384
 31O  CBA  CAZ  aromatic  1.386  0.020  1.386
 31O  CAY  CAZ  aromatic  1.388  0.020  1.388
 31O  CAZ  CL1  single    1.730  0.020  1.730
 31O  CAW  H1   single    0.970  0.020  1.090
 31O  CAW  H2   single    0.970  0.020  1.090
 31O  CAW  H3   single    0.970  0.020  1.090
 31O  CAS  H4   single    0.970  0.020  1.090
 31O  CBD  H5   single    0.970  0.020  1.090
 31O  CBD  H6   single    0.970  0.020  1.090
 31O  CBD  H7   single    0.970  0.020  1.090
 31O  CAI  H8   single    0.970  0.020  1.090
 31O  CAR  H9   single    0.970  0.020  1.090
 31O  CAR  H10  single    0.970  0.020  1.090
 31O  CAR  H11  single    0.970  0.020  1.090
 31O  CAF  H12  single    0.930  0.020  1.080
 31O  CAA  H13  single    0.930  0.020  1.080
 31O  CAM  H14  single    0.970  0.020  1.090
 31O  CAM  H15  single    0.970  0.020  1.090
 31O  CAM  H16  single    0.970  0.020  1.090
 31O  CAC  H17  single    0.930  0.020  1.080
 31O  CAX  H18  single    0.930  0.020  1.080
 31O  CAY  H19  single    0.930  0.020  1.080
 31O  CBA  H20  single    0.930  0.020  1.080
 31O  CBB  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
 31O  H3   CAW  H2   109.20  3.000
 31O  H3   CAW  H1   109.36  3.000
 31O  H2   CAW  H1   109.50  3.000
 31O  H3   CAW  OAU  111.33  3.000
 31O  H2   CAW  OAU  111.41  3.000
 31O  H1   CAW  OAU  105.96  3.000
 31O  CAT  OAU  CAW  117.55  3.000
 31O  CAS  CAT  OAV  123.96  3.000
 31O  OAV  CAT  OAU  123.93  3.000
 31O  CAS  CAT  OAU  112.09  3.000
 31O  H4   CAS  CAI  110.49  3.000
 31O  H4   CAS  CBD  109.18  3.000
 31O  CAI  CAS  CBD  110.34  3.000
 31O  H4   CAS  CAT  108.61  3.000
 31O  CAI  CAS  CAT  106.97  3.000
 31O  CBD  CAS  CAT  111.23  3.000
 31O  H7   CBD  H6   107.52  3.000
 31O  H7   CBD  H5   108.13  3.000
 31O  H6   CBD  H5   108.32  3.000
 31O  H7   CBD  CAS  110.56  3.000
 31O  H6   CBD  CAS  110.74  3.000
 31O  H5   CBD  CAS  111.43  3.000
 31O  H8   CAI  CAJ  105.88  3.000
 31O  H8   CAI  NAH  106.83  3.000
 31O  CAJ  CAI  NAH  109.04  3.000
 31O  H8   CAI  CAS  106.46  3.000
 31O  NAH  CAI  CAS  114.00  3.000
 31O  CAJ  CAI  CAS  114.03  3.000
 31O  CAG  NAH  CAI  121.95  3.000
 31O  NAK  CAJ  NAN  109.89  3.000
 31O  NAK  CAJ  CAI  122.80  3.000
 31O  NAN  CAJ  CAI  127.02  3.000
 31O  NAO  NAN  CAJ  107.71  3.000
 31O  CAP  NAO  NAN  108.50  3.000
 31O  NAK  CAP  CAR  125.46  3.000
 31O  NAK  CAP  NAO  108.96  3.000
 31O  CAR  CAP  NAO  125.57  3.000
 31O  H11  CAR  H10  108.64  3.000
 31O  H11  CAR  H9   107.70  3.000
 31O  H10  CAR  H9   107.86  3.000
 31O  H11  CAR  CAP  109.01  3.000
 31O  H10  CAR  CAP  111.66  3.000
 31O  H9   CAR  CAP  111.84  3.000
 31O  CAE  NAK  CAP  129.64  3.000
 31O  CAE  NAK  CAJ  125.38  3.000
 31O  CAP  NAK  CAJ  104.95  3.000
 31O  CAD  CAE  CAF  119.80  3.000
 31O  CAD  CAE  NAK  120.22  3.000
 31O  CAF  CAE  NAK  119.93  3.000
 31O  H12  CAF  CAA  118.58  3.000
 31O  H12  CAF  CAE  120.30  3.000
 31O  CAA  CAF  CAE  121.09  3.000
 31O  H13  CAA  CAB  121.95  3.000
 31O  H13  CAA  CAF  118.36  3.000
 31O  CAB  CAA  CAF  119.68  3.000
 31O  CAC  CAB  OAL  116.26  3.000
 31O  CAC  CAB  CAA  119.15  3.000
 31O  OAL  CAB  CAA  124.59  3.000
 31O  CAM  OAL  CAB  118.66  3.000
 31O  H16  CAM  H15  109.03  3.000
 31O  H16  CAM  H14  108.76  3.000
 31O  H15  CAM  H14  108.84  3.000
 31O  H16  CAM  OAL  111.84  3.000
 31O  H15  CAM  OAL  111.85  3.000
 31O  H14  CAM  OAL  106.41  3.000
 31O  H17  CAC  CAD  119.96  3.000
 31O  H17  CAC  CAB  118.57  3.000
 31O  CAD  CAC  CAB  121.47  3.000
 31O  CAG  CAD  CAC  117.95  3.000
 31O  CAG  CAD  CAE  123.18  3.000
 31O  CAC  CAD  CAE  118.80  3.000
 31O  CAQ  CAG  CAD  116.88  3.000
 31O  CAQ  CAG  NAH  116.53  3.000
 31O  CAD  CAG  NAH  126.56  3.000
 31O  CBB  CAQ  CAX  118.94  3.000
 31O  CAX  CAQ  CAG  119.88  3.000
 31O  CBB  CAQ  CAG  121.14  3.000
 31O  H18  CAX  CAY  119.39  3.000
 31O  H18  CAX  CAQ  119.75  3.000
 31O  CAY  CAX  CAQ  120.86  3.000
 31O  H19  CAY  CAZ  120.60  3.000
 31O  H19  CAY  CAX  120.30  3.000
 31O  CAZ  CAY  CAX  119.10  3.000
 31O  CBA  CAZ  CL1  119.44  3.000
 31O  CL1  CAZ  CAY  119.38  3.000
 31O  CBA  CAZ  CAY  121.17  3.000
 31O  H20  CBA  CBB  120.21  3.000
 31O  H20  CBA  CAZ  120.72  3.000
 31O  CBB  CBA  CAZ  119.07  3.000
 31O  H21  CBB  CBA  118.79  3.000
 31O  H21  CBB  CAQ  120.36  3.000
 31O  CBA  CBB  CAQ  120.84  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
 31O  CONST_01  CAP  NAO  NAN  CAJ     0.00   0.0  0
 31O  CONST_02  NAO  CAP  NAK  CAJ     0.00   0.0  0
 31O  CONST_05  NAK  CAP  NAO  NAN     0.00   0.0  0
 31O  CONST_06  CAP  NAK  CAJ  NAN     0.00   0.0  0
 31O  CONST_07  CAE  NAK  CAJ  NAN   180.00   0.0  0
 31O  CONST_08  CAE  NAK  CAP  NAO   180.00   0.0  0
 31O  CONST_09  NAK  CAJ  NAN  NAO     0.00   0.0  0
 31O  CONST_12  CAA  CAF  CAE  NAK   180.00   0.0  0
 31O  CONST_13  CAC  CAD  CAE  NAK   180.00   0.0  0
 31O  CONST_14  CAB  CAA  CAF  CAE     0.00   0.0  0
 31O  CONST_15  CAB  CAC  CAD  CAE     0.00   0.0  0
 31O  CONST_16  CAC  CAB  CAA  CAF     0.00   0.0  0
 31O  CONST_17  CAC  CAD  CAE  CAF     0.00   0.0  0
 31O  CONST_18  CAD  CAE  CAF  CAA     0.00   0.0  0
 31O  CONST_19  CAD  CAC  CAB  CAA     0.00   0.0  0
 31O  CONST_20  CAZ  CBA  CBB  CAQ     0.00   0.0  0
 31O  CONST_21  CAZ  CAY  CAX  CAQ     0.00   0.0  0
 31O  CONST_22  CBA  CBB  CAQ  CAX     0.00   0.0  0
 31O  CONST_23  CBA  CAZ  CAY  CAX     0.00   0.0  0
 31O  CONST_24  CBB  CAQ  CAX  CAY     0.00   0.0  0
 31O  CONST_25  CBB  CBA  CAZ  CAY     0.00   0.0  0
 31O  CONST_26  CBA  CBB  CAQ  CAG   180.00   0.0  0
 31O  CONST_27  CAY  CAX  CAQ  CAG   180.00   0.0  0
 31O  CONST_28  CAR  CAP  NAK  CAJ   180.00   0.0  0
 31O  CONST_29  CAR  CAP  NAO  NAN   180.00   0.0  0
 31O  CONST_30  CAE  NAK  CAP  CAR     0.00   0.0  0
 31O  CONST_31  OAL  CAB  CAA  CAF   180.00   0.0  0
 31O  CONST_32  CAD  CAC  CAB  OAL   180.00   0.0  0
 31O  CONST_33  CL1  CAZ  CAY  CAX   180.00   0.0  0
 31O  CONST_34  CBB  CBA  CAZ  CL1   180.00   0.0  0
 31O  CONST_35  H12  CAF  CAE  NAK     0.00   0.0  0
 31O  CONST_36  H13  CAA  CAF  CAE   180.00   0.0  0
 31O  CONST_37  H17  CAC  CAD  CAE   180.00   0.0  0
 31O  CONST_38  H21  CBB  CAQ  CAG     0.00   0.0  0
 31O  CONST_39  H18  CAX  CAQ  CAG     0.00   0.0  0
 31O  CONST_40  H20  CBA  CBB  CAQ   180.00   0.0  0
 31O  CONST_41  H19  CAY  CAX  CAQ   180.00   0.0  0
 31O  Var_01    CAD  CAG  NAH  CAI     1.07  30.0  1
 31O  Var_02    CAE  CAD  CAG  NAH   -41.50  30.0  1
 31O  Var_03    CBB  CAQ  CAG  NAH   144.99  30.0  2
 31O  Var_04    CAC  CAB  OAL  CAM  -178.92  30.0  1
 31O  Var_05    H9   CAR  CAP  NAO   100.09  30.0  2
 31O  Var_06    H14  CAM  OAL  CAB  -179.95  30.0  3
 31O  Var_07    CAS  CAT  OAU  CAW  -175.93  30.0  1
 31O  Var_08    H1   CAW  OAU  CAT   177.59  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
 31O  chir_01  CAS  CBD  CAI  CAT  positiv
 31O  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
 31O  plan-1  CAG  0.020
 31O  plan-1  CAQ  0.020
 31O  plan-1  CAX  0.020
 31O  plan-1  CAY  0.020
 31O  plan-1  CAZ  0.020
 31O  plan-1  CL1  0.020
 31O  plan-1  CBA  0.020
 31O  plan-1  CBB  0.020
 31O  plan-1  H18  0.020
 31O  plan-1  H19  0.020
 31O  plan-1  H20  0.020
 31O  plan-1  H21  0.020
 31O  plan-2  CAI  0.020
 31O  plan-2  CAJ  0.020
 31O  plan-2  NAN  0.020
 31O  plan-2  NAO  0.020
 31O  plan-2  CAP  0.020
 31O  plan-2  CAR  0.020
 31O  plan-2  NAK  0.020
 31O  plan-2  CAE  0.020
 31O  plan-3  NAK  0.020
 31O  plan-3  CAE  0.020
 31O  plan-3  CAF  0.020
 31O  plan-3  CAA  0.020
 31O  plan-3  CAB  0.020
 31O  plan-3  OAL  0.020
 31O  plan-3  CAC  0.020
 31O  plan-3  CAD  0.020
 31O  plan-3  CAG  0.020
 31O  plan-3  H12  0.020
 31O  plan-3  H13  0.020
 31O  plan-3  H17  0.020
 31O  plan-4  OAU  0.020
 31O  plan-4  CAT  0.020
 31O  plan-4  OAV  0.020
 31O  plan-4  CAS  0.020

