# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 09:52:02 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: (3R)-3-hydroxy-4-({3-[(2-hydroxyethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl 2,2-dimethylpropanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)C(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCO
#
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
 OPI  OPI  '(3R)-3-hydroxy-4-({3-[(2-hydroxyethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl 2,2-dimethylpropanoate'  ligand  54  24  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OPI
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
 OPI  OP1   O  OH1   0  -0.673   7.3988   1.6410   1.9727
 OPI  CP2   C  CH2   0  -0.180   7.3267   2.0083   0.6120
 OPI  CP3   C  CH2   0  -0.293   6.9238   0.7931  -0.1929
 OPI  NP4   N  NH1   0  -0.637   5.6306   0.3018   0.2295
 OPI  CP5   C  C     0   0.568   4.8078  -0.4011  -0.5616
 OPI  OP5   O  O     0  -0.503   5.0389  -0.6214  -1.7429
 OPI  CP6   C  CH2   0  -0.637   3.5656  -0.9319   0.1243
 OPI  CP7   C  CH2   0  -0.235   2.3927  -1.0413  -0.8348
 OPI  NP8   N  NH1   0  -0.639   1.2457  -1.5895  -0.1376
 OPI  CP9   C  C     0   0.522   0.0761  -1.8154  -0.7360
 OPI  OP9   O  O     0  -0.499  -0.1154  -1.6302  -1.9334
 OPI  CPA   C  CH1   0  -0.036  -1.0535  -2.3448   0.1470
 OPI  OPA   O  OH1   0  -0.661  -1.7860  -3.2887  -0.5870
 OPI  CPB   C  CT    0  -0.164  -1.9528  -1.2204   0.7357
 OPI  CPD   C  CH3   0  -0.670  -1.1063  -0.2536   1.5674
 OPI  CPE   C  CH3   0  -0.650  -2.9829  -1.8935   1.6497
 OPI  CPC   C  CH2   0  -0.154  -2.6512  -0.4763  -0.4025
 OPI  OA6   O  O2    0  -0.454  -3.5374   0.4815   0.1778
 OPI  CT1   C  C     0   0.645  -4.2600   1.2476  -0.6258
 OPI  OT1   O  O     0  -0.451  -4.2057   1.1729  -1.8293
 OPI  CT2   C  CT    0  -0.246  -5.1421   2.2093   0.1560
 OPI  CT3   C  CH3   0  -0.633  -5.9611   3.0563  -0.8142
 OPI  CT4   C  CH3   0  -0.641  -4.2542   3.1216   1.0129
 OPI  CT5   C  CH3   0  -0.642  -6.0861   1.4064   1.0608
 OPI  HP1   H  HOH1  0   0.460   7.5236   2.4370   2.4969
 OPI  HP21  H  HCH2  0   0.214   8.2921   2.3644   0.2330
 OPI  HP22  H  HCH2  0   0.209   6.5958   2.8092   0.4483
 OPI  HP31  H  HCH2  0   0.240   7.6864   0.0128  -0.1001
 OPI  HP32  H  HCH2  0   0.251   6.8777   1.0738  -1.2446
 OPI  HP4   H  HNH1  0   0.398   5.4068   0.3817   1.2090
 OPI  HP61  H  HCH2  0   0.269   3.2995  -0.3067   0.9801
 OPI  HP62  H  HCH2  0   0.288   3.8088  -1.9222   0.5247
 OPI  HP71  H  HCH2  0   0.250   2.6549  -1.6813  -1.6779
 OPI  HP72  H  HCH2  0   0.249   2.1423  -0.0574  -1.2385
 OPI  HP8   H  HNH1  0   0.408   1.3386  -1.8133   0.8405
 OPI  HPA   H  HCH1  0   0.257  -0.6193  -2.8708   1.0049
 OPI  HPA0  H  HOH1  0   0.446  -1.7972  -3.0004  -1.5086
 OPI  HPD1  H  HCH3  0   0.249  -1.7455   0.4278   2.1276
 OPI  HPD2  H  HCH3  0   0.233  -0.4994  -0.7923   2.2986
 OPI  HPD3  H  HCH3  0   0.235  -0.4375   0.3525   0.9554
 OPI  HPE1  H  HCH3  0   0.235  -3.6622  -2.5420   1.0965
 OPI  HPE2  H  HCH3  0   0.229  -2.4794  -2.5031   2.4034
 OPI  HPE3  H  HCH3  0   0.241  -3.5826  -1.1557   2.1820
 OPI  HPC1  H  HCH2  0   0.238  -3.2223  -1.1693  -1.0257
 OPI  HPC2  H  HCH2  0   0.244  -1.9312   0.0412  -1.0401
 OPI  HT31  H  HCH3  0   0.232  -5.3259   3.6581  -1.4644
 OPI  HT32  H  HCH3  0   0.232  -6.6067   2.4437  -1.4440
 OPI  HT33  H  HCH3  0   0.231  -6.5997   3.7390  -0.2513
 OPI  HT41  H  HCH3  0   0.236  -4.8831   3.8216   1.5648
 OPI  HT42  H  HCH3  0   0.241  -3.6653   2.5596   1.7372
 OPI  HT43  H  HCH3  0   0.235  -3.5699   3.7069   0.3962
 OPI  HT51  H  HCH3  0   0.235  -6.7244   0.7375   0.4805
 OPI  HT52  H  HCH3  0   0.242  -5.5460   0.8093   1.7950
 OPI  HT53  H  HCH3  0   0.236  -6.7359   2.0936   1.6045

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
 OPI  OP1  CP2   single  1.411  0.020  1.411
 OPI  OP1  HP1   single  0.850  0.020  0.980
 OPI  CP2  CP3   single  1.512  0.020  1.512
 OPI  CP2  HP21  single  0.970  0.020  1.090
 OPI  CP2  HP22  single  0.970  0.020  1.090
 OPI  CP3  NP4   single  1.446  0.020  1.446
 OPI  CP3  HP31  single  0.970  0.020  1.090
 OPI  CP3  HP32  single  0.970  0.020  1.090
 OPI  NP4  CP5   single  1.340  0.020  1.340
 OPI  NP4  HP4   single  0.860  0.020  1.020
 OPI  CP5  OP5   double  1.224  0.020  1.224
 OPI  CP5  CP6   single  1.515  0.020  1.515
 OPI  CP6  CP7   single  1.519  0.020  1.519
 OPI  CP6  HP61  single  0.970  0.020  1.090
 OPI  CP6  HP62  single  0.970  0.020  1.090
 OPI  CP7  NP8   single  1.450  0.020  1.450
 OPI  CP7  HP71  single  0.970  0.020  1.090
 OPI  CP7  HP72  single  0.970  0.020  1.090
 OPI  NP8  CP9   single  1.333  0.020  1.333
 OPI  NP8  HP8   single  0.860  0.020  1.020
 OPI  CP9  OP9   double  1.227  0.020  1.227
 OPI  CP9  CPA   single  1.528  0.020  1.528
 OPI  CPA  OPA   single  1.402  0.020  1.402
 OPI  CPA  CPB   single  1.556  0.020  1.556
 OPI  CPA  HPA   single  0.970  0.020  1.090
 OPI  OPA  HPA0  single  0.850  0.020  0.980
 OPI  CPB  CPD   single  1.531  0.020  1.531
 OPI  CPB  CPE   single  1.533  0.020  1.533
 OPI  CPB  CPC   single  1.529  0.020  1.529
 OPI  CPD  HPD1  single  0.970  0.020  1.090
 OPI  CPD  HPD2  single  0.970  0.020  1.090
 OPI  CPD  HPD3  single  0.970  0.020  1.090
 OPI  CPE  HPE1  single  0.970  0.020  1.090
 OPI  CPE  HPE2  single  0.970  0.020  1.090
 OPI  CPE  HPE3  single  0.970  0.020  1.090
 OPI  CPC  OA6   single  1.428  0.020  1.428
 OPI  CPC  HPC1  single  0.970  0.020  1.090
 OPI  CPC  HPC2  single  0.970  0.020  1.090
 OPI  OA6  CT1   single  1.325  0.020  1.325
 OPI  CT1  OT1   double  1.207  0.020  1.207
 OPI  CT1  CT2   single  1.521  0.020  1.521
 OPI  CT2  CT3   single  1.526  0.020  1.526
 OPI  CT2  CT4   single  1.535  0.020  1.535
 OPI  CT2  CT5   single  1.534  0.020  1.534
 OPI  CT3  HT31  single  0.970  0.020  1.090
 OPI  CT3  HT32  single  0.970  0.020  1.090
 OPI  CT3  HT33  single  0.970  0.020  1.090
 OPI  CT4  HT41  single  0.970  0.020  1.090
 OPI  CT4  HT42  single  0.970  0.020  1.090
 OPI  CT4  HT43  single  0.970  0.020  1.090
 OPI  CT5  HT51  single  0.970  0.020  1.090
 OPI  CT5  HT52  single  0.970  0.020  1.090
 OPI  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
 OPI  HP1   OP1  CP2   108.48  3.000
 OPI  HP22  CP2  HP21  107.34  3.000
 OPI  HP22  CP2  CP3   109.26  3.000
 OPI  HP21  CP2  CP3   108.15  3.000
 OPI  HP22  CP2  OP1   111.60  3.000
 OPI  HP21  CP2  OP1   111.89  3.000
 OPI  CP3   CP2  OP1   108.52  3.000
 OPI  HP32  CP3  HP31  107.15  3.000
 OPI  HP32  CP3  NP4   109.37  3.000
 OPI  HP31  CP3  NP4   110.84  3.000
 OPI  HP32  CP3  CP2   108.54  3.000
 OPI  HP31  CP3  CP2   109.99  3.000
 OPI  NP4   CP3  CP2   110.84  3.000
 OPI  HP4   NP4  CP5   118.60  3.000
 OPI  HP4   NP4  CP3   117.09  3.000
 OPI  CP5   NP4  CP3   123.68  3.000
 OPI  CP6   CP5  OP5   121.92  3.000
 OPI  CP6   CP5  NP4   114.83  3.000
 OPI  OP5   CP5  NP4   123.24  3.000
 OPI  HP62  CP6  HP61  106.56  3.000
 OPI  HP62  CP6  CP7   109.70  3.000
 OPI  HP61  CP6  CP7   110.34  3.000
 OPI  HP62  CP6  CP5   107.47  3.000
 OPI  HP61  CP6  CP5   110.71  3.000
 OPI  CP7   CP6  CP5   111.87  3.000
 OPI  HP72  CP7  HP71  107.34  3.000
 OPI  HP72  CP7  NP8   109.68  3.000
 OPI  HP71  CP7  NP8   109.88  3.000
 OPI  HP72  CP7  CP6   110.21  3.000
 OPI  HP71  CP7  CP6   110.16  3.000
 OPI  NP8   CP7  CP6   109.54  3.000
 OPI  HP8   NP8  CP9   118.62  3.000
 OPI  HP8   NP8  CP7   118.54  3.000
 OPI  CP9   NP8  CP7   122.84  3.000
 OPI  CPA   CP9  OP9   120.06  3.000
 OPI  CPA   CP9  NP8   116.60  3.000
 OPI  OP9   CP9  NP8   123.33  3.000
 OPI  HPA   CPA  CPB   106.24  3.000
 OPI  HPA   CPA  OPA   107.07  3.000
 OPI  CPB   CPA  OPA   112.50  3.000
 OPI  HPA   CPA  CP9   109.01  3.000
 OPI  CPB   CPA  CP9   113.30  3.000
 OPI  OPA   CPA  CP9   108.47  3.000
 OPI  HPA0  OPA  CPA   107.74  3.000
 OPI  CPC   CPB  CPE   110.53  3.000
 OPI  CPC   CPB  CPD   110.48  3.000
 OPI  CPE   CPB  CPD   108.96  3.000
 OPI  CPC   CPB  CPA   109.52  3.000
 OPI  CPE   CPB  CPA   107.26  3.000
 OPI  CPD   CPB  CPA   110.03  3.000
 OPI  HPD3  CPD  HPD2  108.00  3.000
 OPI  HPD3  CPD  HPD1  107.50  3.000
 OPI  HPD2  CPD  HPD1  106.87  3.000
 OPI  HPD3  CPD  CPB   112.66  3.000
 OPI  HPD2  CPD  CPB   111.07  3.000
 OPI  HPD1  CPD  CPB   110.49  3.000
 OPI  HPE3  CPE  HPE2  107.13  3.000
 OPI  HPE3  CPE  HPE1  107.93  3.000
 OPI  HPE2  CPE  HPE1  107.78  3.000
 OPI  HPE3  CPE  CPB   111.34  3.000
 OPI  HPE2  CPE  CPB   110.29  3.000
 OPI  HPE1  CPE  CPB   112.17  3.000
 OPI  HPC2  CPC  HPC1  108.18  3.000
 OPI  HPC2  CPC  OA6   109.18  3.000
 OPI  HPC1  CPC  OA6   109.43  3.000
 OPI  HPC2  CPC  CPB   111.35  3.000
 OPI  HPC1  CPC  CPB   110.77  3.000
 OPI  OA6   CPC  CPB   107.90  3.000
 OPI  CT1   OA6  CPC   118.67  3.000
 OPI  CT2   CT1  OT1   125.28  3.000
 OPI  CT2   CT1  OA6   111.73  3.000
 OPI  OT1   CT1  OA6   122.99  3.000
 OPI  CT5   CT2  CT4   109.74  3.000
 OPI  CT5   CT2  CT3   109.58  3.000
 OPI  CT4   CT2  CT3   109.61  3.000
 OPI  CT5   CT2  CT1   109.21  3.000
 OPI  CT4   CT2  CT1   109.10  3.000
 OPI  CT3   CT2  CT1   109.59  3.000
 OPI  HT33  CT3  HT32  107.63  3.000
 OPI  HT33  CT3  HT31  107.65  3.000
 OPI  HT32  CT3  HT31  108.10  3.000
 OPI  HT33  CT3  CT2   109.47  3.000
 OPI  HT32  CT3  CT2   111.91  3.000
 OPI  HT31  CT3  CT2   111.89  3.000
 OPI  HT43  CT4  HT42  108.26  3.000
 OPI  HT43  CT4  HT41  107.65  3.000
 OPI  HT42  CT4  HT41  107.83  3.000
 OPI  HT43  CT4  CT2   111.47  3.000
 OPI  HT42  CT4  CT2   112.17  3.000
 OPI  HT41  CT4  CT2   109.30  3.000
 OPI  HT53  CT5  HT52  107.73  3.000
 OPI  HT53  CT5  HT51  107.62  3.000
 OPI  HT52  CT5  HT51  108.20  3.000
 OPI  HT53  CT5  CT2   109.31  3.000
 OPI  HT52  CT5  CT2   112.28  3.000
 OPI  HT51  CT5  CT2   111.53  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
 OPI  CONST_01  OP5   CP5  NP4  CP3     0.00   0.0  0
 OPI  CONST_02  CP6   CP5  NP4  CP3   180.00   0.0  0
 OPI  CONST_03  OP9   CP9  NP8  CP7     0.00   0.0  0
 OPI  CONST_04  CPA   CP9  NP8  CP7   180.00   0.0  0
 OPI  CONST_05  HP4   NP4  CP5  OP5   180.00   0.0  0
 OPI  CONST_06  HP8   NP8  CP9  OP9   180.00   0.0  0
 OPI  Var_01    NP4   CP3  CP2  OP1    60.43  30.0  3
 OPI  Var_02    CP5   NP4  CP3  CP2   154.47  30.0  3
 OPI  Var_03    CP7   CP6  CP5  NP4   149.79  30.0  3
 OPI  Var_04    NP8   CP7  CP6  CP5   178.34  30.0  3
 OPI  Var_05    CP9   NP8  CP7  CP6  -179.05  30.0  3
 OPI  Var_06    OA6   CPC  CPB  CPA   175.94  30.0  3
 OPI  Var_07    OT1   CT1  OA6  CPC     0.10  30.0  3
 OPI  Var_08    CT3   CT2  CT1  OA6  -179.44  30.0  3
 OPI  Var_09    HPD1  CPD  CPB  CPA  -169.78  30.0  3
 OPI  Var_10    HPE1  CPE  CPB  CPA   -64.99  30.0  3
 OPI  Var_11    HT31  CT3  CT2  CT1   -61.25  30.0  3
 OPI  Var_12    HT41  CT4  CT2  CT1   179.25  30.0  3
 OPI  Var_13    HT51  CT5  CT2  CT1   -59.78  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
 OPI  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
 OPI  plan-1  CP3  0.020
 OPI  plan-1  NP4  0.020
 OPI  plan-1  CP5  0.020
 OPI  plan-1  OP5  0.020
 OPI  plan-1  CP6  0.020
 OPI  plan-1  HP4  0.020
 OPI  plan-2  CP7  0.020
 OPI  plan-2  NP8  0.020
 OPI  plan-2  CP9  0.020
 OPI  plan-2  OP9  0.020
 OPI  plan-2  CPA  0.020
 OPI  plan-2  HP8  0.020
 OPI  plan-3  OA6  0.020
 OPI  plan-3  CT1  0.020
 OPI  plan-3  OT1  0.020
 OPI  plan-3  CT2  0.020

