# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 18:01:42 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: (3R)-4-[(3-{[2-(acetyloxy)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl 2,2-dimethylpropanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C
#
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
 168  168  '(3R)-4-[(3-{[2-(acetyloxy)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl 2,2-dimethylpropanoate'  ligand  59  27  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_168
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
 168  C2    C  CH3   0  -0.768   3.7738   1.2647   6.3498
 168  C1    C  C     0   0.571   2.9501   0.0515   6.6598
 168  O1    O  O     0  -0.452   3.3664  -0.9718   7.1411
 168  OP1   O  O2    0  -0.459   1.6720   0.2354   6.3359
 168  CP2   C  CH2   0  -0.211   0.7583  -0.8448   6.5562
 168  CP3   C  CH2   0  -0.297  -0.5992  -0.4011   6.0699
 168  NP4   N  NH1   0  -0.641  -0.5915  -0.1493   4.6458
 168  CP5   C  C     0   0.569  -1.7159  -0.0751   3.9150
 168  OP5   O  O     0  -0.499  -2.8253  -0.2812   4.3862
 168  CP6   C  CH2   0  -0.611  -1.4995   0.2901   2.4611
 168  CP7   C  CH2   0  -0.257  -2.7402   0.0667   1.6101
 168  NP8   N  NH1   0  -0.631  -2.4802   0.4530   0.2404
 168  CP9   C  C     0   0.516  -2.7701  -0.2938  -0.8305
 168  OP9   O  O     0  -0.492  -3.3467  -1.3733  -0.7801
 168  CPA   C  CH1   0  -0.048  -2.3387   0.2920  -2.1752
 168  OPA   O  OH1   0  -0.659  -3.3816   0.1351  -3.1002
 168  CPB   C  CT    0  -0.163  -0.9933  -0.3035  -2.6793
 168  CPD   C  CH3   0  -0.668   0.0692  -0.2156  -1.5813
 168  CPE   C  CH3   0  -0.673  -1.1531  -1.7595  -3.1238
 168  CPC   C  CH2   0  -0.140  -0.5869   0.5765  -3.8644
 168  OA6   O  O2    0  -0.456   0.6284   0.0694  -4.4119
 168  CT1   C  C     0   0.645   1.1651   0.6870  -5.4541
 168  OT1   O  O     0  -0.450   0.6773   1.6703  -5.9562
 168  CT2   C  CT    0  -0.246   2.4452   0.0073  -5.9161
 168  CT3   C  CH3   0  -0.633   3.0029   0.7354  -7.1359
 168  CT4   C  CH3   0  -0.642   3.4741   0.0479  -4.7783
 168  CT5   C  CH3   0  -0.642   2.1401  -1.4511  -6.2816
 168  H21   H  HCH3  0   0.263   4.8081   1.1064   6.6407
 168  H22   H  HCH3  0   0.274   3.7343   1.4874   5.2830
 168  H23   H  HCH3  0   0.274   3.3834   2.1361   6.8759
 168  HP21  H  HCH2  0   0.249   1.0894  -1.7361   6.0187
 168  HP22  H  HCH2  0   0.258   0.7016  -1.0841   7.6194
 168  HP31  H  HCH2  0   0.259  -1.3060  -1.2008   6.2938
 168  HP32  H  HCH2  0   0.249  -0.9280   0.4814   6.6276
 168  HP4   H  HNH1  0   0.402   0.2810   0.1079   4.2115
 168  HP61  H  HCH2  0   0.282  -1.2012   1.3430   2.4167
 168  HP62  H  HCH2  0   0.275  -0.6595  -0.2803   2.0564
 168  HP71  H  HCH2  0   0.257  -3.0288  -0.9821   1.6192
 168  HP72  H  HCH2  0   0.251  -3.5821   0.6389   2.0038
 168  HP8   H  HNH1  0   0.404  -2.0927   1.3709   0.0873
 168  HPA   H  HCH1  0   0.257  -2.1957   1.3726  -2.0581
 168  HPA0  H  HOH1  0   0.449  -3.6960  -0.7754  -3.0456
 168  HPD1  H  HCH3  0   0.230   0.1828   0.8015  -1.1995
 168  HPD2  H  HCH3  0   0.239  -0.1720  -0.8647  -0.7389
 168  HPD3  H  HCH3  0   0.249   1.0394  -0.5358  -1.9600
 168  HPE1  H  HCH3  0   0.229  -1.8480  -1.8620  -3.9590
 168  HPE2  H  HCH3  0   0.245  -0.1963  -2.1664  -3.4500
 168  HPE3  H  HCH3  0   0.242  -1.5092  -2.3876  -2.3081
 168  HPC1  H  HCH2  0   0.245  -1.3652   0.5744  -4.6311
 168  HPC2  H  HCH2  0   0.237  -0.4398   1.6091  -3.5315
 168  HT31  H  HCH3  0   0.231   3.9160   0.2370  -7.4643
 168  HT32  H  HCH3  0   0.232   2.3021   0.7301  -7.9711
 168  HT33  H  HCH3  0   0.232   3.2540   1.7726  -6.9126
 168  HT41  H  HCH3  0   0.235   3.6972   1.0717  -4.4730
 168  HT42  H  HCH3  0   0.241   3.1375  -0.5035  -3.9007
 168  HT43  H  HCH3  0   0.237   4.4061  -0.4060  -5.1189
 168  HT51  H  HCH3  0   0.235   1.3876  -1.5200  -7.0692
 168  HT52  H  HCH3  0   0.236   3.0486  -1.9297  -6.6503
 168  HT53  H  HCH3  0   0.242   1.7881  -2.0244  -5.4245

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
 168  C2   C1    single  1.499  0.020  1.499
 168  C2   H21   single  0.970  0.020  1.090
 168  C2   H22   single  0.970  0.020  1.090
 168  C2   H23   single  0.970  0.020  1.090
 168  C1   O1    double  1.205  0.020  1.205
 168  C1   OP1   single  1.331  0.020  1.331
 168  OP1  CP2   single  1.432  0.020  1.432
 168  CP2  CP3   single  1.509  0.020  1.509
 168  CP2  HP21  single  0.970  0.020  1.090
 168  CP2  HP22  single  0.970  0.020  1.090
 168  CP3  NP4   single  1.446  0.020  1.446
 168  CP3  HP31  single  0.970  0.020  1.090
 168  CP3  HP32  single  0.970  0.020  1.090
 168  NP4  CP5   single  1.343  0.020  1.343
 168  NP4  HP4   single  0.860  0.020  1.020
 168  CP5  OP5   double  1.223  0.020  1.223
 168  CP5  CP6   single  1.515  0.020  1.515
 168  CP6  CP7   single  1.521  0.020  1.521
 168  CP6  HP61  single  0.970  0.020  1.090
 168  CP6  HP62  single  0.970  0.020  1.090
 168  CP7  NP8   single  1.447  0.020  1.447
 168  CP7  HP71  single  0.970  0.020  1.090
 168  CP7  HP72  single  0.970  0.020  1.090
 168  NP8  CP9   single  1.337  0.020  1.337
 168  NP8  HP8   single  0.860  0.020  1.020
 168  CP9  OP9   double  1.225  0.020  1.225
 168  CP9  CPA   single  1.529  0.020  1.529
 168  CPA  OPA   single  1.403  0.020  1.403
 168  CPA  CPB   single  1.555  0.020  1.555
 168  CPA  HPA   single  0.970  0.020  1.090
 168  OPA  HPA0  single  0.850  0.020  0.980
 168  CPB  CPD   single  1.530  0.020  1.530
 168  CPB  CPE   single  1.531  0.020  1.531
 168  CPB  CPC   single  1.531  0.020  1.531
 168  CPD  HPD1  single  0.970  0.020  1.090
 168  CPD  HPD2  single  0.970  0.020  1.090
 168  CPD  HPD3  single  0.970  0.020  1.090
 168  CPE  HPE1  single  0.970  0.020  1.090
 168  CPE  HPE2  single  0.970  0.020  1.090
 168  CPE  HPE3  single  0.970  0.020  1.090
 168  CPC  OA6   single  1.426  0.020  1.426
 168  CPC  HPC1  single  0.970  0.020  1.090
 168  CPC  HPC2  single  0.970  0.020  1.090
 168  OA6  CT1   single  1.325  0.020  1.325
 168  CT1  OT1   double  1.207  0.020  1.207
 168  CT1  CT2   single  1.521  0.020  1.521
 168  CT2  CT3   single  1.526  0.020  1.526
 168  CT2  CT4   single  1.535  0.020  1.535
 168  CT2  CT5   single  1.534  0.020  1.534
 168  CT3  HT31  single  0.970  0.020  1.090
 168  CT3  HT32  single  0.970  0.020  1.090
 168  CT3  HT33  single  0.970  0.020  1.090
 168  CT4  HT41  single  0.970  0.020  1.090
 168  CT4  HT42  single  0.970  0.020  1.090
 168  CT4  HT43  single  0.970  0.020  1.090
 168  CT5  HT51  single  0.970  0.020  1.090
 168  CT5  HT52  single  0.970  0.020  1.090
 168  CT5  HT53  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
 168  H23   C2   H22   107.21  3.000
 168  H23   C2   H21   109.17  3.000
 168  H22   C2   H21   109.04  3.000
 168  H23   C2   C1    110.51  3.000
 168  H22   C2   C1    110.35  3.000
 168  H21   C2   C1    110.48  3.000
 168  OP1   C1   O1    123.10  3.000
 168  OP1   C1   C2    111.43  3.000
 168  O1    C1   C2    125.46  3.000
 168  CP2   OP1  C1    118.10  3.000
 168  HP22  CP2  HP21  108.43  3.000
 168  HP22  CP2  CP3   109.38  3.000
 168  HP21  CP2  CP3   110.74  3.000
 168  HP22  CP2  OP1   110.40  3.000
 168  HP21  CP2  OP1   110.27  3.000
 168  CP3   CP2  OP1   107.62  3.000
 168  HP32  CP3  HP31  106.98  3.000
 168  HP32  CP3  NP4   111.29  3.000
 168  HP31  CP3  NP4   109.47  3.000
 168  HP32  CP3  CP2   110.07  3.000
 168  HP31  CP3  CP2   107.54  3.000
 168  NP4   CP3  CP2   111.33  3.000
 168  HP4   NP4  CP5   118.43  3.000
 168  HP4   NP4  CP3   118.26  3.000
 168  CP5   NP4  CP3   122.75  3.000
 168  CP6   CP5  OP5   122.70  3.000
 168  CP6   CP5  NP4   114.58  3.000
 168  OP5   CP5  NP4   122.72  3.000
 168  HP62  CP6  HP61  106.10  3.000
 168  HP62  CP6  CP7   110.06  3.000
 168  HP61  CP6  CP7   109.92  3.000
 168  HP62  CP6  CP5   109.84  3.000
 168  HP61  CP6  CP5   108.04  3.000
 168  CP7   CP6  CP5   112.65  3.000
 168  HP72  CP7  HP71  107.33  3.000
 168  HP72  CP7  NP8   109.88  3.000
 168  HP71  CP7  NP8   108.25  3.000
 168  HP72  CP7  CP6   110.51  3.000
 168  HP71  CP7  CP6   110.69  3.000
 168  NP8   CP7  CP6   110.11  3.000
 168  HP8   NP8  CP9   118.05  3.000
 168  HP8   NP8  CP7   117.13  3.000
 168  CP9   NP8  CP7   124.75  3.000
 168  CPA   CP9  OP9   120.44  3.000
 168  CPA   CP9  NP8   115.41  3.000
 168  OP9   CP9  NP8   124.15  3.000
 168  HPA   CPA  CPB   107.41  3.000
 168  HPA   CPA  OPA   106.13  3.000
 168  CPB   CPA  OPA   112.74  3.000
 168  HPA   CPA  CP9   108.70  3.000
 168  CPB   CPA  CP9   112.49  3.000
 168  OPA   CPA  CP9   109.10  3.000
 168  HPA0  OPA  CPA   108.09  3.000
 168  CPC   CPB  CPE   110.47  3.000
 168  CPC   CPB  CPD   109.76  3.000
 168  CPE   CPB  CPD   109.60  3.000
 168  CPC   CPB  CPA   105.09  3.000
 168  CPE   CPB  CPA   111.59  3.000
 168  CPD   CPB  CPA   110.24  3.000
 168  HPD3  CPD  HPD2  106.89  3.000
 168  HPD3  CPD  HPD1  107.61  3.000
 168  HPD2  CPD  HPD1  107.90  3.000
 168  HPD3  CPD  CPB   110.61  3.000
 168  HPD2  CPD  CPB   111.50  3.000
 168  HPD1  CPD  CPB   112.11  3.000
 168  HPE3  CPE  HPE2  107.21  3.000
 168  HPE3  CPE  HPE1  108.10  3.000
 168  HPE2  CPE  HPE1  107.15  3.000
 168  HPE3  CPE  CPB   111.42  3.000
 168  HPE2  CPE  CPB   110.52  3.000
 168  HPE1  CPE  CPB   112.22  3.000
 168  HPC2  CPC  HPC1  108.12  3.000
 168  HPC2  CPC  OA6   109.73  3.000
 168  HPC1  CPC  OA6   109.70  3.000
 168  HPC2  CPC  CPB   110.02  3.000
 168  HPC1  CPC  CPB   110.67  3.000
 168  OA6   CPC  CPB   108.60  3.000
 168  CT1   OA6  CPC   118.77  3.000
 168  CT2   CT1  OT1   125.29  3.000
 168  CT2   CT1  OA6   111.81  3.000
 168  OT1   CT1  OA6   122.90  3.000
 168  CT5   CT2  CT4   109.58  3.000
 168  CT5   CT2  CT3   109.62  3.000
 168  CT4   CT2  CT3   109.57  3.000
 168  CT5   CT2  CT1   109.25  3.000
 168  CT4   CT2  CT1   109.10  3.000
 168  CT3   CT2  CT1   109.70  3.000
 168  HT33  CT3  HT32  108.04  3.000
 168  HT33  CT3  HT31  107.67  3.000
 168  HT32  CT3  HT31  107.77  3.000
 168  HT33  CT3  CT2   111.98  3.000
 168  HT32  CT3  CT2   112.02  3.000
 168  HT31  CT3  CT2   109.18  3.000
 168  HT43  CT4  HT42  107.75  3.000
 168  HT43  CT4  HT41  107.63  3.000
 168  HT42  CT4  HT41  108.20  3.000
 168  HT43  CT4  CT2   109.29  3.000
 168  HT42  CT4  CT2   112.12  3.000
 168  HT41  CT4  CT2   111.67  3.000
 168  HT53  CT5  HT52  107.70  3.000
 168  HT53  CT5  HT51  108.16  3.000
 168  HT52  CT5  HT51  107.61  3.000
 168  HT53  CT5  CT2   112.15  3.000
 168  HT52  CT5  CT2   109.39  3.000
 168  HT51  CT5  CT2   111.66  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
 168  CONST_01  OP5   CP5  NP4  CP3     0.00   0.0  0
 168  CONST_02  CP6   CP5  NP4  CP3   180.00   0.0  0
 168  CONST_03  OP9   CP9  NP8  CP7     0.00   0.0  0
 168  CONST_04  CPA   CP9  NP8  CP7   180.00   0.0  0
 168  CONST_05  HP4   NP4  CP5  OP5   180.00   0.0  0
 168  CONST_06  HP8   NP8  CP9  OP9   180.00   0.0  0
 168  Var_01    CP3   CP2  OP1  C1   -178.18  30.0  3
 168  Var_02    NP4   CP3  CP2  OP1    63.48  30.0  3
 168  Var_03    CP5   NP4  CP3  CP2   162.73  30.0  3
 168  Var_04    CP7   CP6  CP5  NP4   167.40  30.0  3
 168  Var_05    NP8   CP7  CP6  CP5   179.04  30.0  3
 168  Var_06    CP9   NP8  CP7  CP6   131.46  30.0  3
 168  Var_07    OA6   CPC  CPB  CPA  -178.37  30.0  3
 168  Var_08    OT1   CT1  OA6  CPC     0.69  30.0  3
 168  Var_09    CT3   CT2  CT1  OA6   178.63  30.0  3
 168  Var_10    H21   C2   C1   O1     -1.26  30.0  3
 168  Var_11    HPD1  CPD  CPB  CPA   -54.07  30.0  3
 168  Var_12    HPE1  CPE  CPB  CPA    61.87  30.0  3
 168  Var_13    HT31  CT3  CT2  CT1  -179.58  30.0  3
 168  Var_14    HT41  CT4  CT2  CT1   -58.95  30.0  3
 168  Var_15    HT51  CT5  CT2  CT1    58.80  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
 168  chir_01  CPA  CP9  OPA  CPB  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
 168  plan-1  CP3  0.020
 168  plan-1  NP4  0.020
 168  plan-1  CP5  0.020
 168  plan-1  OP5  0.020
 168  plan-1  CP6  0.020
 168  plan-1  HP4  0.020
 168  plan-2  CP7  0.020
 168  plan-2  NP8  0.020
 168  plan-2  CP9  0.020
 168  plan-2  OP9  0.020
 168  plan-2  CPA  0.020
 168  plan-2  HP8  0.020
 168  plan-3  C2   0.020
 168  plan-3  C1   0.020
 168  plan-3  O1   0.020
 168  plan-3  OP1  0.020
 168  plan-4  OA6  0.020
 168  plan-4  CT1  0.020
 168  plan-4  OT1  0.020
 168  plan-4  CT2  0.020

