# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 16:13:33 2021
#   Inital geometry file: a 99 line input string
#   Ligand name: 2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H]1C=C[C@H]2CCN[C@@H]2C(=O)N1CC(O)=O
#
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
 R0E  R0E  '2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoic acid'  L-peptide  41  19  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R0E
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
 R0E  CBG  C  CH1   0  -0.224   -6.9210  -24.3085  14.8374
 R0E  CBH  C  C     0   0.568   -8.0968  -25.1857  15.1939
 R0E  CBK  C  CH2   0  -0.462  -10.3352  -25.8213  14.7546
 R0E  CBL  C  C     0   0.552  -10.9613  -25.7892  16.1321
 R0E  CBP  C  CH1   0  -0.242  -11.1487  -21.7267  13.3806
 R0E  CBQ  C  CH3   0  -0.653  -12.6284  -21.5007  13.0857
 R0E  CBR  C  CH3   0  -0.661  -10.6744  -20.7739  14.4746
 R0E  CBS  C  CH2   0  -0.480  -10.9281  -23.1979  13.7482
 R0E  CBT  C  CH1   0  -0.107   -9.4568  -23.5787  13.9091
 R0E  CBU  C  C1    0  -0.215   -8.7431  -23.5594  12.5741
 R0E  CBV  C  C1    0  -0.190   -7.4950  -23.9607  12.3477
 R0E  CBW  C  CH1   0  -0.297   -6.5434  -24.5110  13.3588
 R0E  CBX  C  CH2   0  -0.478   -5.1420  -23.8968  13.3393
 R0E  CBY  C  CH2   0  -0.293   -4.5927  -24.1888  14.7532
 R0E  NBF  N  NH1   0  -0.598   -5.7247  -24.6161  15.5907
 R0E  NBJ  N  NT    0  -0.462   -9.2743  -24.8603  14.6145
 R0E  OBI  O  O     0  -0.488   -7.9686  -26.1902  15.8804
 R0E  OBO  O  O     0  -0.435  -10.8085  -24.9074  16.9356
 R0E  HBG  H  HCH1  0   0.268   -7.1682  -23.2512  14.9927
 R0E  HZS  H  HCH2  0   0.315  -11.1145  -25.6338  14.0159
 R0E  HBK  H  HCH2  0   0.306   -9.9707  -26.8294  14.5493
 R0E  HBP  H  HCH1  0   0.229  -10.5919  -21.4975  12.4649
 R0E  HZV  H  HCH3  0   0.230  -12.8140  -20.4706  12.7781
 R0E  HZW  H  HCH3  0   0.227  -12.9815  -22.1554  12.2871
 R0E  HBQ  H  HCH3  0   0.216  -13.2387  -21.6967  13.9704
 R0E  HBR  H  HCH3  0   0.229   -9.5954  -20.8136  14.6301
 R0E  HZX  H  HCH3  0   0.234  -10.9224  -19.7425  14.2192
 R0E  HZY  H  HCH3  0   0.218  -11.1562  -21.0037  15.4281
 R0E  HBS  H  HCH2  0   0.244  -11.4609  -23.3927  14.6826
 R0E  HZZ  H  HCH2  0   0.244  -11.3908  -23.8227  12.9772
 R0E  HBT  H  HCH1  0   0.266   -9.0179  -22.8140  14.5530
 R0E  HBU  H  H     0   0.248   -9.3151  -23.1835  11.7318
 R0E  HBV  H  H     0   0.249   -7.1249  -23.9180  11.3277
 R0E  HBW  H  HCH1  0   0.258   -6.4399  -25.5917  13.1850
 R0E  HBX  H  HCH2  0   0.249   -4.5168  -24.3155  12.5505
 R0E  HZ0  H  HCH2  0   0.238   -5.2125  -22.8208  13.1652
 R0E  HZ1  H  HCH2  0   0.235   -3.8332  -24.9704  14.7374
 R0E  HBY  H  HCH2  0   0.223   -4.1233  -23.2950  15.1692
 R0E  H2   H  HNH1  0   0.345   -5.6804  -25.6167  15.7356
 R0E  O1   O  OH1   0  -0.591  -11.7296  -26.8512  16.3304
 R0E  H1   H  HOH1  0   0.484  -12.1540  -26.8000  17.2001

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
 R0E  CBV  CBU  double  1.330  0.020  1.330
 R0E  CBV  CBW  single  1.494  0.020  1.494
 R0E  CBU  CBT  single  1.514  0.020  1.514
 R0E  CBQ  CBP  single  1.526  0.020  1.526
 R0E  CBX  CBW  single  1.530  0.020  1.530
 R0E  CBX  CBY  single  1.545  0.020  1.545
 R0E  CBW  CBG  single  1.539  0.020  1.539
 R0E  CBP  CBS  single  1.532  0.020  1.532
 R0E  CBP  CBR  single  1.526  0.020  1.526
 R0E  CBS  CBT  single  1.528  0.020  1.528
 R0E  CBT  NBJ  single  1.474  0.020  1.474
 R0E  CBY  NBF  single  1.472  0.020  1.472
 R0E  NBJ  CBK  single  1.438  0.020  1.438
 R0E  NBJ  CBH  single  1.352  0.020  1.352
 R0E  CBK  CBL  single  1.513  0.020  1.513
 R0E  CBG  CBH  single  1.510  0.020  1.510
 R0E  CBG  NBF  single  1.447  0.020  1.447
 R0E  CBH  OBI  double  1.223  0.020  1.223
 R0E  CBL  OBO  double  1.203  0.020  1.203
 R0E  CBG  HBG  single  0.970  0.020  1.090
 R0E  CBK  HZS  single  0.970  0.020  1.090
 R0E  CBK  HBK  single  0.970  0.020  1.090
 R0E  CBP  HBP  single  0.970  0.020  1.090
 R0E  CBQ  HZV  single  0.970  0.020  1.090
 R0E  CBQ  HZW  single  0.970  0.020  1.090
 R0E  CBQ  HBQ  single  0.970  0.020  1.090
 R0E  CBR  HBR  single  0.970  0.020  1.090
 R0E  CBR  HZX  single  0.970  0.020  1.090
 R0E  CBR  HZY  single  0.970  0.020  1.090
 R0E  CBS  HBS  single  0.970  0.020  1.090
 R0E  CBS  HZZ  single  0.970  0.020  1.090
 R0E  CBT  HBT  single  0.970  0.020  1.090
 R0E  CBU  HBU  single  0.930  0.020  1.080
 R0E  CBV  HBV  single  0.930  0.020  1.080
 R0E  CBW  HBW  single  0.970  0.020  1.090
 R0E  CBX  HBX  single  0.970  0.020  1.090
 R0E  CBX  HZ0  single  0.970  0.020  1.090
 R0E  CBY  HZ1  single  0.970  0.020  1.090
 R0E  CBY  HBY  single  0.970  0.020  1.090
 R0E  NBF  H2   single  0.890  0.020  1.040
 R0E  CBL  O1   single  1.326  0.020  1.326
 R0E  H1   O1   single  0.850  0.020  0.980

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
 R0E  HBG  CBG  NBF  108.52  3.000
 R0E  HBG  CBG  CBW  108.55  3.000
 R0E  NBF  CBG  CBW  105.62  3.000
 R0E  HBG  CBG  CBH  110.56  3.000
 R0E  NBF  CBG  CBH  113.42  3.000
 R0E  CBW  CBG  CBH  109.96  3.000
 R0E  OBI  CBH  NBJ  121.96  3.000
 R0E  OBI  CBH  CBG  121.87  3.000
 R0E  NBJ  CBH  CBG  115.93  3.000
 R0E  HBK  CBK  HZS  105.68  3.000
 R0E  HBK  CBK  NBJ  110.64  3.000
 R0E  HZS  CBK  NBJ  110.26  3.000
 R0E  HBK  CBK  CBL  109.21  3.000
 R0E  HZS  CBK  CBL  108.51  3.000
 R0E  NBJ  CBK  CBL  112.31  3.000
 R0E  O1   CBL  OBO  124.13  3.000
 R0E  O1   CBL  CBK  111.03  3.000
 R0E  OBO  CBL  CBK  124.83  3.000
 R0E  HBP  CBP  CBS  109.15  3.000
 R0E  HBP  CBP  CBR  108.09  3.000
 R0E  CBS  CBP  CBR  112.49  3.000
 R0E  HBP  CBP  CBQ  107.48  3.000
 R0E  CBR  CBP  CBQ  110.33  3.000
 R0E  CBS  CBP  CBQ  109.16  3.000
 R0E  HBQ  CBQ  HZW  107.71  3.000
 R0E  HBQ  CBQ  HZV  107.62  3.000
 R0E  HZW  CBQ  HZV  107.76  3.000
 R0E  HBQ  CBQ  CBP  111.02  3.000
 R0E  HZW  CBQ  CBP  111.49  3.000
 R0E  HZV  CBQ  CBP  111.06  3.000
 R0E  HZY  CBR  HZX  107.62  3.000
 R0E  HZY  CBR  HBR  107.70  3.000
 R0E  HZX  CBR  HBR  107.01  3.000
 R0E  HZY  CBR  CBP  110.93  3.000
 R0E  HZX  CBR  CBP  110.59  3.000
 R0E  HBR  CBR  CBP  112.76  3.000
 R0E  HZZ  CBS  HBS  107.11  3.000
 R0E  HZZ  CBS  CBT  109.80  3.000
 R0E  HBS  CBS  CBT  109.56  3.000
 R0E  HZZ  CBS  CBP  108.55  3.000
 R0E  HBS  CBS  CBP  107.82  3.000
 R0E  CBT  CBS  CBP  113.77  3.000
 R0E  HBT  CBT  NBJ  106.08  3.000
 R0E  HBT  CBT  CBU  108.76  3.000
 R0E  NBJ  CBT  CBU  112.00  3.000
 R0E  HBT  CBT  CBS  105.94  3.000
 R0E  NBJ  CBT  CBS  112.71  3.000
 R0E  CBU  CBT  CBS  110.97  3.000
 R0E  HBU  CBU  CBV  117.83  3.000
 R0E  HBU  CBU  CBT  116.12  3.000
 R0E  CBV  CBU  CBT  126.05  3.000
 R0E  HBV  CBV  CBW  115.67  3.000
 R0E  HBV  CBV  CBU  117.88  3.000
 R0E  CBW  CBV  CBU  126.42  3.000
 R0E  HBW  CBW  CBX  107.84  3.000
 R0E  HBW  CBW  CBV  108.37  3.000
 R0E  CBX  CBW  CBV  115.28  3.000
 R0E  HBW  CBW  CBG  107.71  3.000
 R0E  CBX  CBW  CBG  100.61  3.000
 R0E  CBV  CBW  CBG  116.45  3.000
 R0E  HZ0  CBX  HBX  107.47  3.000
 R0E  HZ0  CBX  CBY  110.80  3.000
 R0E  HBX  CBX  CBY  112.69  3.000
 R0E  HZ0  CBX  CBW  109.78  3.000
 R0E  HBX  CBX  CBW  112.35  3.000
 R0E  CBY  CBX  CBW  103.77  3.000
 R0E  HBY  CBY  HZ1  107.03  3.000
 R0E  HBY  CBY  NBF  110.58  3.000
 R0E  HZ1  CBY  NBF  109.64  3.000
 R0E  HBY  CBY  CBX  110.29  3.000
 R0E  HZ1  CBY  CBX  111.72  3.000
 R0E  NBF  CBY  CBX  107.60  3.000
 R0E  H2   NBF  CBY  109.57  3.000
 R0E  H2   NBF  CBG  108.72  3.000
 R0E  CBY  NBF  CBG  106.14  3.000
 R0E  CBT  NBJ  CBK  122.43  3.000
 R0E  CBK  NBJ  CBH  116.09  3.000
 R0E  CBT  NBJ  CBH  121.47  3.000
 R0E  H1   O1   CBL  110.22  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
 R0E  CONST_01  H1   O1   CBL  CBK   180.00   0.0  0
 R0E  Var_01    CBX  CBY  NBF  CBG   -12.23  30.0  1
 R0E  Var_02    NBF  CBY  CBX  CBW   -13.48  30.0  1
 R0E  Var_03    CBT  CBS  CBP  CBQ   173.38  30.0  3
 R0E  Var_04    OBO  CBL  CBK  NBJ    14.49  30.0  3
 R0E  Var_05    HBR  CBR  CBP  CBQ  -172.80  30.0  3
 R0E  Var_06    HZV  CBQ  CBP  CBR    58.34  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
 R0E  chir_01  CBG  CBW  CBH  NBF  negativ
 R0E  chir_02  CBT  NBJ  CBU  CBS  negativ
 R0E  chir_03  CBW  CBV  CBX  CBG  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
 R0E  plan-1  CBG  0.020
 R0E  plan-1  CBH  0.020
 R0E  plan-1  CBK  0.020
 R0E  plan-1  CBT  0.020
 R0E  plan-1  NBJ  0.020
 R0E  plan-1  OBI  0.020
 R0E  plan-2  CBK  0.020
 R0E  plan-2  CBL  0.020
 R0E  plan-2  OBO  0.020
 R0E  plan-2  O1   0.020
 R0E  plan-2  H1   0.020

