# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 17:13:55 2022
#   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  40  19  .  2022-03-23  2022-03-23
;
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  -0.216   -6.8947  -24.2907  14.8451
 R0E  CBH  C  C      0   0.547   -8.0656  -25.1776  15.2143
 R0E  CBK  C  CH2    0  -0.462  -10.3501  -25.7775  14.8735
 R0E  CBL  C  C      0   0.412  -11.0763  -25.6259  16.2312
 R0E  CBP  C  CH1    0  -0.242  -11.1262  -21.7230  13.4368
 R0E  CBQ  C  CH3    0  -0.650  -12.5804  -21.5115  13.0260
 R0E  CBR  C  CH3    0  -0.657  -10.7708  -20.8039  14.6024
 R0E  CBS  C  CH2    0  -0.477  -10.9069  -23.2005  13.7817
 R0E  CBT  C  CH1    0  -0.104   -9.4345  -23.5816  13.9514
 R0E  CBU  C  C1     0  -0.213   -8.7275  -23.5612  12.6102
 R0E  CBV  C  C1     0  -0.193   -7.4806  -23.9569  12.3670
 R0E  CBW  C  CH1    0  -0.294   -6.5199  -24.5043  13.3701
 R0E  CBX  C  CH2    0  -0.478   -5.1181  -23.8955  13.3444
 R0E  CBY  C  CH2    0  -0.287   -4.5531  -24.2388  14.7375
 R0E  NBF  N  NH1    0  -0.601   -5.6941  -24.5871  15.6004
 R0E  NBJ  N  NT     0  -0.443   -9.2489  -24.8614  14.6566
 R0E  OBI  O  O      0  -0.501   -7.8966  -26.1841  15.8951
 R0E  OBO  O  O      0  -0.595  -10.7871  -24.6445  16.9374
 R0E  HBG  H  HCH1   0   0.258   -7.1459  -23.2334  14.9887
 R0E  HZS  H  HCH2   0   0.255  -11.0744  -25.6550  14.0680
 R0E  HBK  H  HCH2   0   0.250   -9.9812  -26.8001  14.7829
 R0E  HBP  H  HCH1   0   0.224  -10.4987  -21.4500  12.5806
 R0E  HZV  H  HCH3   0   0.226  -12.7713  -20.4676  12.7723
 R0E  HZW  H  HCH3   0   0.225  -12.8433  -22.1181  12.1576
 R0E  HBQ  H  HCH3   0   0.214  -13.2589  -21.7841  13.8379
 R0E  HBR  H  HCH3   0   0.229   -9.7179  -20.8637  14.8806
 R0E  HZX  H  HCH3   0   0.229  -10.9775  -19.7624  14.3512
 R0E  HZY  H  HCH3   0   0.216  -11.3619  -21.0571  15.4856
 R0E  HBS  H  HCH2   0   0.248  -11.4459  -23.4085  14.7077
 R0E  HZZ  H  HCH2   0   0.235  -11.3581  -23.8179  12.9988
 R0E  HBT  H  HCH1   0   0.258   -8.9959  -22.8062  14.5843
 R0E  HBU  H  H      0   0.240   -9.3082  -23.1874  11.7726
 R0E  HBV  H  H      0   0.242   -7.1218  -23.9112  11.3429
 R0E  HBW  H  HCH1   0   0.251   -6.4173  -25.5861  13.2019
 R0E  HBX  H  HCH2   0   0.246   -4.5041  -24.2873  12.5332
 R0E  HZ0  H  HCH2   0   0.234   -5.1878  -22.8134  13.2106
 R0E  HZ1  H  HCH2   0   0.228   -3.8550  -25.0756  14.6884
 R0E  HBY  H  HCH2   0   0.218   -4.0016  -23.3887  15.1453
 R0E  H2   H  HNH1   0   0.342   -5.6819  -25.5786  15.8021
 R0E  O1   O  OC    -1  -0.611  -11.9092  -26.5218  16.4699

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  1.331  0.020  1.331
 R0E  CBV  CBW  single  1.493  0.020  1.493
 R0E  CBU  CBT  single  1.516  0.020  1.516
 R0E  CBQ  CBP  single  1.526  0.020  1.526
 R0E  CBX  CBW  single  1.529  0.020  1.529
 R0E  CBX  CBY  single  1.542  0.020  1.542
 R0E  CBW  CBG  single  1.537  0.020  1.537
 R0E  CBP  CBS  single  1.533  0.020  1.533
 R0E  CBP  CBR  single  1.526  0.020  1.526
 R0E  CBS  CBT  single  1.530  0.020  1.530
 R0E  CBT  NBJ  single  1.473  0.020  1.473
 R0E  CBY  NBF  single  1.472  0.020  1.472
 R0E  NBJ  CBK  single  1.449  0.020  1.449
 R0E  NBJ  CBH  single  1.346  0.020  1.346
 R0E  CBK  CBL  single  1.547  0.020  1.547
 R0E  CBG  CBH  single  1.515  0.020  1.515
 R0E  CBG  NBF  single  1.449  0.020  1.449
 R0E  CBH  OBI  double  1.227  0.020  1.227
 R0E  CBL  OBO  deloc   1.243  0.020  1.243
 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   deloc   1.246  0.020  1.246

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  108.59  3.000
 R0E  HBG  CBG  CBW  108.41  3.000
 R0E  NBF  CBG  CBW  105.65  3.000
 R0E  HBG  CBG  CBH  110.84  3.000
 R0E  NBF  CBG  CBH  113.18  3.000
 R0E  CBW  CBG  CBH  109.95  3.000
 R0E  OBI  CBH  NBJ  122.94  3.000
 R0E  OBI  CBH  CBG  120.61  3.000
 R0E  NBJ  CBH  CBG  116.18  3.000
 R0E  HBK  CBK  HZS  105.58  3.000
 R0E  HBK  CBK  NBJ  108.86  3.000
 R0E  HZS  CBK  NBJ  108.86  3.000
 R0E  HBK  CBK  CBL  108.87  3.000
 R0E  HZS  CBK  CBL  109.00  3.000
 R0E  NBJ  CBK  CBL  115.23  3.000
 R0E  O1   CBL  OBO  127.89  3.000
 R0E  O1   CBL  CBK  114.29  3.000
 R0E  OBO  CBL  CBK  117.82  3.000
 R0E  HBP  CBP  CBS  109.51  3.000
 R0E  HBP  CBP  CBR  108.25  3.000
 R0E  CBS  CBP  CBR  112.04  3.000
 R0E  HBP  CBP  CBQ  107.50  3.000
 R0E  CBR  CBP  CBQ  110.12  3.000
 R0E  CBS  CBP  CBQ  109.30  3.000
 R0E  HBQ  CBQ  HZW  107.64  3.000
 R0E  HBQ  CBQ  HZV  107.63  3.000
 R0E  HZW  CBQ  HZV  107.74  3.000
 R0E  HBQ  CBQ  CBP  110.93  3.000
 R0E  HZW  CBQ  CBP  111.52  3.000
 R0E  HZV  CBQ  CBP  111.22  3.000
 R0E  HZY  CBR  HZX  107.75  3.000
 R0E  HZY  CBR  HBR  107.66  3.000
 R0E  HZX  CBR  HBR  107.09  3.000
 R0E  HZY  CBR  CBP  110.60  3.000
 R0E  HZX  CBR  CBP  110.78  3.000
 R0E  HBR  CBR  CBP  112.74  3.000
 R0E  HZZ  CBS  HBS  107.21  3.000
 R0E  HZZ  CBS  CBT  109.61  3.000
 R0E  HBS  CBS  CBT  109.49  3.000
 R0E  HZZ  CBS  CBP  108.89  3.000
 R0E  HBS  CBS  CBP  107.69  3.000
 R0E  CBT  CBS  CBP  113.74  3.000
 R0E  HBT  CBT  NBJ  106.78  3.000
 R0E  HBT  CBT  CBU  108.40  3.000
 R0E  NBJ  CBT  CBU  112.11  3.000
 R0E  HBT  CBT  CBS  105.89  3.000
 R0E  NBJ  CBT  CBS  113.00  3.000
 R0E  CBU  CBT  CBS  110.31  3.000
 R0E  HBU  CBU  CBV  117.56  3.000
 R0E  HBU  CBU  CBT  115.96  3.000
 R0E  CBV  CBU  CBT  126.48  3.000
 R0E  HBV  CBV  CBW  115.87  3.000
 R0E  HBV  CBV  CBU  117.99  3.000
 R0E  CBW  CBV  CBU  126.11  3.000
 R0E  HBW  CBW  CBX  107.68  3.000
 R0E  HBW  CBW  CBV  108.54  3.000
 R0E  CBX  CBW  CBV  115.64  3.000
 R0E  HBW  CBW  CBG  107.84  3.000
 R0E  CBX  CBW  CBG  100.63  3.000
 R0E  CBV  CBW  CBG  115.91  3.000
 R0E  HZ0  CBX  HBX  107.51  3.000
 R0E  HZ0  CBX  CBY  110.76  3.000
 R0E  HBX  CBX  CBY  112.69  3.000
 R0E  HZ0  CBX  CBW  109.76  3.000
 R0E  HBX  CBX  CBW  112.70  3.000
 R0E  CBY  CBX  CBW  103.42  3.000
 R0E  HBY  CBY  HZ1  106.90  3.000
 R0E  HBY  CBY  NBF  110.89  3.000
 R0E  HZ1  CBY  NBF  109.93  3.000
 R0E  HBY  CBY  CBX  110.43  3.000
 R0E  HZ1  CBY  CBX  111.38  3.000
 R0E  NBF  CBY  CBX  107.35  3.000
 R0E  H2   NBF  CBY  109.83  3.000
 R0E  H2   NBF  CBG  108.32  3.000
 R0E  CBY  NBF  CBG  106.75  3.000
 R0E  CBT  NBJ  CBK  121.69  3.000
 R0E  CBK  NBJ  CBH  117.24  3.000
 R0E  CBT  NBJ  CBH  120.89  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  Var_01  CBX  CBY  NBF  CBG    -7.60  30.0  1
 R0E  Var_02  NBF  CBY  CBX  CBW   -17.79  30.0  1
 R0E  Var_03  CBT  CBS  CBP  CBQ   169.07  30.0  3
 R0E  Var_04  OBO  CBL  CBK  NBJ     9.19  30.0  3
 R0E  Var_05  HBR  CBR  CBP  CBQ  -175.52  30.0  3
 R0E  Var_06  HZV  CBQ  CBP  CBR    56.56  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

