# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 05:12:58 2021
#   Inital geometry file: a 123 line input string
#   Ligand name: 5-(2-chloranylphenoxazin-10-yl)-~{N},~{N}-diethyl-pentan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCCCCN1c2ccccc2Oc3ccc(Cl)cc13
#
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
 E2C  E2C  5-(2-chloranylphenoxazin-10-yl)-~{N},~{N}-diethyl-pentan-1-amine  ligand  52  25  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_E2C
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
 E2C  CAA  C   CH3   0  -0.681  -16.2874  -36.8168   9.1019
 E2C  CAK  C   CH2   0  -0.319  -17.3844  -37.7145   8.5301
 E2C  NAX  N   NT    0  -0.410  -18.7504  -37.2334   8.6462
 E2C  CAL  C   CH2   0  -0.278  -19.1816  -37.1057  10.0297
 E2C  CAB  C   CH3   0  -0.663  -20.6859  -37.2607  10.1994
 E2C  CAP  C   CH2   0  -0.274  -19.0478  -36.0462   7.8609
 E2C  CAN  C   CH2   0  -0.471  -18.9284  -36.2523   6.3459
 E2C  CAM  C   CH2   0  -0.445  -17.6226  -35.7564   5.7260
 E2C  CAO  C   CH2   0  -0.454  -17.4832  -36.0926   4.2432
 E2C  CAQ  C   CH2   0  -0.363  -18.4870  -35.3483   3.3628
 E2C  NAY  N   NR6   0  -0.622  -18.4945  -35.7741   1.9774
 E2C  CAW  C   CR66  0   0.349  -19.2190  -36.8947   1.6019
 E2C  CAJ  C   CR16  0  -0.309  -19.8840  -37.7138   2.5104
 E2C  CAS  C   CR6   0  -0.047  -20.6133  -38.8070   2.0577
 E2C  CLC  CL  CL    0  -0.131  -21.4390  -39.7878   3.2258
 E2C  CAF  C   CR16  0  -0.242  -20.6877  -39.1286   0.7193
 E2C  CAI  C   CR16  0  -0.376  -20.0131  -38.3198  -0.1901
 E2C  CAU  C   CR66  0   0.335  -19.3038  -37.2206   0.2407
 E2C  OAR  O   O     0  -0.501  -18.7149  -36.4297  -0.6994
 E2C  CAT  C   CR66  0   0.325  -17.7109  -35.5976  -0.2874
 E2C  CAV  C   CR66  0   0.347  -17.5886  -35.2429   1.0608
 E2C  CAH  C   CR16  0  -0.363  -16.5698  -34.3617   1.4088
 E2C  CAE  C   CR16  0  -0.255  -15.7154  -33.8418   0.4413
 E2C  CAD  C   CR16  0  -0.275  -15.8511  -34.2068  -0.8851
 E2C  CAG  C   CR16  0  -0.365  -16.8545  -35.1008  -1.2466
 E2C  H1   H   HCH3  0   0.228  -15.3116  -37.2818   8.9554
 E2C  H2   H   HCH3  0   0.220  -16.2583  -35.8397   8.6181
 E2C  H3   H   HCH3  0   0.226  -16.4153  -36.6538  10.1733
 E2C  H4   H   HCH2  0   0.230  -17.3361  -38.6875   9.0277
 E2C  H5   H   HCH2  0   0.230  -17.1751  -37.9157   7.4765
 E2C  H7   H   HCH2  0   0.224  -18.6915  -37.8953  10.6056
 E2C  H8   H   HCH2  0   0.192  -18.8580  -36.1562  10.4850
 E2C  H9   H   HCH3  0   0.225  -20.9515  -37.2171  11.2564
 E2C  H10  H   HCH3  0   0.222  -21.2483  -36.4749   9.6941
 E2C  H11  H   HCH3  0   0.219  -21.0208  -38.2207   9.8054
 E2C  H12  H   HCH2  0   0.194  -18.4405  -35.1753   8.1629
 E2C  H13  H   HCH2  0   0.235  -20.0785  -35.7661   8.0827
 E2C  H14  H   HCH2  0   0.237  -19.7666  -35.7377   5.8693
 E2C  H15  H   HCH2  0   0.223  -19.0704  -37.3159   6.1261
 E2C  H16  H   HCH2  0   0.240  -16.7702  -36.1918   6.2514
 E2C  H17  H   HCH2  0   0.224  -17.5390  -34.6743   5.8709
 E2C  H18  H   HCH2  0   0.235  -17.5976  -37.1721   4.1068
 E2C  H19  H   HCH2  0   0.245  -16.4694  -35.8543   3.9126
 E2C  H20  H   HCH2  0   0.274  -18.2937  -34.2746   3.3943
 E2C  H21  H   HCH2  0   0.270  -19.5032  -35.4613   3.7410
 E2C  H22  H   HCR6  0   0.284  -19.8437  -37.5147   3.5712
 E2C  H23  H   HCR6  0   0.279  -21.2513  -39.9843   0.3763
 E2C  H24  H   HCR6  0   0.280  -20.0556  -38.5410  -1.2488
 E2C  H25  H   HCR6  0   0.272  -16.4267  -34.0670   2.4386
 E2C  H26  H   HCR6  0   0.258  -14.9373  -33.1532   0.7424
 E2C  H27  H   HCR6  0   0.258  -15.1854  -33.8101  -1.6392
 E2C  H28  H   HCR6  0   0.270  -16.9849  -35.4033  -2.2780

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
 E2C  CAI  CAF  aromatic  1.392  0.020  1.392
 E2C  CAI  CAU  aromatic  1.377  0.020  1.377
 E2C  CAG  CAD  aromatic  1.392  0.020  1.392
 E2C  CAG  CAT  aromatic  1.379  0.020  1.379
 E2C  OAR  CAU  single    1.362  0.020  1.362
 E2C  OAR  CAT  single    1.368  0.020  1.368
 E2C  CAF  CAS  aromatic  1.378  0.020  1.378
 E2C  CAD  CAE  aromatic  1.382  0.020  1.382
 E2C  CAU  CAW  aromatic  1.402  0.020  1.402
 E2C  CAT  CAV  aromatic  1.399  0.020  1.399
 E2C  CAS  CLC  single    1.734  0.020  1.734
 E2C  CAS  CAJ  aromatic  1.390  0.020  1.390
 E2C  CAE  CAH  aromatic  1.392  0.020  1.392
 E2C  CAW  CAJ  aromatic  1.392  0.020  1.392
 E2C  CAW  NAY  single    1.386  0.020  1.386
 E2C  CAV  CAH  aromatic  1.391  0.020  1.391
 E2C  CAV  NAY  single    1.394  0.020  1.394
 E2C  NAY  CAQ  single    1.449  0.020  1.449
 E2C  CAQ  CAO  single    1.529  0.020  1.529
 E2C  CAO  CAM  single    1.527  0.020  1.527
 E2C  CAM  CAN  single    1.528  0.020  1.528
 E2C  CAN  CAP  single    1.534  0.020  1.534
 E2C  CAP  NAX  single    1.454  0.020  1.454
 E2C  CAK  NAX  single    1.453  0.020  1.453
 E2C  CAK  CAA  single    1.528  0.020  1.528
 E2C  NAX  CAL  single    1.455  0.020  1.455
 E2C  CAB  CAL  single    1.522  0.020  1.522
 E2C  CAA  H1   single    0.970  0.020  1.090
 E2C  CAA  H2   single    0.970  0.020  1.090
 E2C  CAA  H3   single    0.970  0.020  1.090
 E2C  CAK  H4   single    0.970  0.020  1.090
 E2C  CAK  H5   single    0.970  0.020  1.090
 E2C  CAL  H7   single    0.970  0.020  1.090
 E2C  CAL  H8   single    0.970  0.020  1.090
 E2C  CAB  H9   single    0.970  0.020  1.090
 E2C  CAB  H10  single    0.970  0.020  1.090
 E2C  CAB  H11  single    0.970  0.020  1.090
 E2C  CAP  H12  single    0.970  0.020  1.090
 E2C  CAP  H13  single    0.970  0.020  1.090
 E2C  CAN  H14  single    0.970  0.020  1.090
 E2C  CAN  H15  single    0.970  0.020  1.090
 E2C  CAM  H16  single    0.970  0.020  1.090
 E2C  CAM  H17  single    0.970  0.020  1.090
 E2C  CAO  H18  single    0.970  0.020  1.090
 E2C  CAO  H19  single    0.970  0.020  1.090
 E2C  CAQ  H20  single    0.970  0.020  1.090
 E2C  CAQ  H21  single    0.970  0.020  1.090
 E2C  CAJ  H22  single    0.930  0.020  1.080
 E2C  CAF  H23  single    0.930  0.020  1.080
 E2C  CAI  H24  single    0.930  0.020  1.080
 E2C  CAH  H25  single    0.930  0.020  1.080
 E2C  CAE  H26  single    0.930  0.020  1.080
 E2C  CAD  H27  single    0.930  0.020  1.080
 E2C  CAG  H28  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
 E2C  H3   CAA  H2   107.75  3.000
 E2C  H3   CAA  H1   107.48  3.000
 E2C  H2   CAA  H1   107.36  3.000
 E2C  H3   CAA  CAK  111.77  3.000
 E2C  H2   CAA  CAK  112.29  3.000
 E2C  H1   CAA  CAK  109.96  3.000
 E2C  H5   CAK  H4   105.45  3.000
 E2C  H5   CAK  NAX  108.55  3.000
 E2C  H4   CAK  NAX  107.44  3.000
 E2C  H5   CAK  CAA  109.35  3.000
 E2C  H4   CAK  CAA  108.69  3.000
 E2C  NAX  CAK  CAA  116.77  3.000
 E2C  CAP  NAX  CAL  112.41  3.000
 E2C  CAL  NAX  CAK  112.57  3.000
 E2C  CAP  NAX  CAK  114.80  3.000
 E2C  H8   CAL  H7   105.85  3.000
 E2C  H8   CAL  CAB  109.40  3.000
 E2C  H7   CAL  CAB  108.11  3.000
 E2C  H8   CAL  NAX  112.44  3.000
 E2C  H7   CAL  NAX  107.73  3.000
 E2C  CAB  CAL  NAX  112.96  3.000
 E2C  H11  CAB  H10  107.98  3.000
 E2C  H11  CAB  H9   108.10  3.000
 E2C  H10  CAB  H9   107.14  3.000
 E2C  H11  CAB  CAL  110.67  3.000
 E2C  H10  CAB  CAL  112.62  3.000
 E2C  H9   CAB  CAL  110.16  3.000
 E2C  H13  CAP  H12  105.17  3.000
 E2C  H13  CAP  CAN  107.99  3.000
 E2C  H12  CAP  CAN  109.48  3.000
 E2C  H13  CAP  NAX  107.04  3.000
 E2C  H12  CAP  NAX  112.57  3.000
 E2C  CAN  CAP  NAX  114.07  3.000
 E2C  H15  CAN  H14  105.68  3.000
 E2C  H15  CAN  CAM  110.15  3.000
 E2C  H14  CAN  CAM  109.01  3.000
 E2C  H15  CAN  CAP  108.58  3.000
 E2C  H14  CAN  CAP  107.93  3.000
 E2C  CAM  CAN  CAP  115.06  3.000
 E2C  H17  CAM  H16  105.72  3.000
 E2C  H17  CAM  CAO  109.82  3.000
 E2C  H16  CAM  CAO  107.95  3.000
 E2C  H17  CAM  CAN  109.41  3.000
 E2C  H16  CAM  CAN  110.03  3.000
 E2C  CAO  CAM  CAN  113.61  3.000
 E2C  H19  CAO  H18  105.93  3.000
 E2C  H19  CAO  CAQ  109.20  3.000
 E2C  H18  CAO  CAQ  109.88  3.000
 E2C  H19  CAO  CAM  109.30  3.000
 E2C  H18  CAO  CAM  109.19  3.000
 E2C  CAQ  CAO  CAM  113.09  3.000
 E2C  H21  CAQ  H20  104.89  3.000
 E2C  H21  CAQ  NAY  107.24  3.000
 E2C  H20  CAQ  NAY  108.52  3.000
 E2C  H21  CAQ  CAO  111.21  3.000
 E2C  H20  CAQ  CAO  110.25  3.000
 E2C  NAY  CAQ  CAO  114.26  3.000
 E2C  CAV  NAY  CAW  118.01  3.000
 E2C  CAV  NAY  CAQ  120.88  3.000
 E2C  CAW  NAY  CAQ  119.94  3.000
 E2C  CAU  CAW  CAJ  117.89  3.000
 E2C  CAJ  CAW  NAY  123.26  3.000
 E2C  CAU  CAW  NAY  118.84  3.000
 E2C  H22  CAJ  CAS  118.98  3.000
 E2C  H22  CAJ  CAW  120.97  3.000
 E2C  CAS  CAJ  CAW  120.05  3.000
 E2C  CAF  CAS  CLC  119.75  3.000
 E2C  CLC  CAS  CAJ  118.37  3.000
 E2C  CAF  CAS  CAJ  121.88  3.000
 E2C  H23  CAF  CAI  120.38  3.000
 E2C  H23  CAF  CAS  121.41  3.000
 E2C  CAI  CAF  CAS  118.21  3.000
 E2C  H24  CAI  CAU  119.29  3.000
 E2C  H24  CAI  CAF  120.09  3.000
 E2C  CAU  CAI  CAF  120.61  3.000
 E2C  OAR  CAU  CAI  118.04  3.000
 E2C  OAR  CAU  CAW  120.58  3.000
 E2C  CAI  CAU  CAW  121.35  3.000
 E2C  CAT  OAR  CAU  117.56  3.000
 E2C  CAG  CAT  CAV  121.65  3.000
 E2C  CAV  CAT  OAR  120.57  3.000
 E2C  CAG  CAT  OAR  117.76  3.000
 E2C  CAH  CAV  CAT  117.74  3.000
 E2C  CAH  CAV  NAY  123.56  3.000
 E2C  CAT  CAV  NAY  118.70  3.000
 E2C  H25  CAH  CAE  118.65  3.000
 E2C  H25  CAH  CAV  120.54  3.000
 E2C  CAE  CAH  CAV  120.82  3.000
 E2C  H26  CAE  CAD  120.38  3.000
 E2C  H26  CAE  CAH  119.08  3.000
 E2C  CAD  CAE  CAH  120.55  3.000
 E2C  H27  CAD  CAG  119.90  3.000
 E2C  H27  CAD  CAE  120.78  3.000
 E2C  CAG  CAD  CAE  119.32  3.000
 E2C  H28  CAG  CAD  120.92  3.000
 E2C  H28  CAG  CAT  119.16  3.000
 E2C  CAD  CAG  CAT  119.91  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
 E2C  CONST_01  CAF  CAI  CAU  CAW     0.00   0.0  0
 E2C  CONST_02  CAF  CAS  CAJ  CAW     0.00   0.0  0
 E2C  CONST_03  CAI  CAF  CAS  CAJ     0.00   0.0  0
 E2C  CONST_04  CAI  CAU  CAW  CAJ     0.00   0.0  0
 E2C  CONST_05  CAU  CAI  CAF  CAS     0.00   0.0  0
 E2C  CONST_06  CAU  CAW  CAJ  CAS     0.00   0.0  0
 E2C  CONST_07  CAE  CAD  CAG  CAT     0.00   0.0  0
 E2C  CONST_08  CAE  CAH  CAV  CAT     0.00   0.0  0
 E2C  CONST_09  CAD  CAG  CAT  CAV     0.00   0.0  0
 E2C  CONST_10  CAD  CAE  CAH  CAV     0.00   0.0  0
 E2C  CONST_11  CAG  CAD  CAE  CAH     0.00   0.0  0
 E2C  CONST_12  CAG  CAT  CAV  CAH     0.00   0.0  0
 E2C  CONST_13  CLC  CAS  CAJ  CAW   180.00   0.0  0
 E2C  CONST_14  CAI  CAF  CAS  CLC   180.00   0.0  0
 E2C  CONST_15  H22  CAJ  CAW  NAY     0.00   0.0  0
 E2C  CONST_16  H25  CAH  CAV  NAY     0.00   0.0  0
 E2C  CONST_17  H24  CAI  CAU  CAW   180.00   0.0  0
 E2C  CONST_18  H23  CAF  CAS  CAJ   180.00   0.0  0
 E2C  CONST_19  H28  CAG  CAT  OAR     0.00   0.0  0
 E2C  CONST_20  H27  CAD  CAG  CAT   180.00   0.0  0
 E2C  CONST_21  H26  CAE  CAH  CAV   180.00   0.0  0
 E2C  Var_01    CAT  CAV  NAY  CAW    17.90  30.0  1
 E2C  Var_02    CAV  NAY  CAW  CAJ   163.04  30.0  1
 E2C  Var_03    CAG  CAT  OAR  CAU   161.15  30.0  1
 E2C  Var_04    CAW  NAY  CAQ  CAO    82.76  30.0  2
 E2C  Var_05    NAY  CAQ  CAO  CAM  -172.45  30.0  1
 E2C  Var_06    CAP  NAX  CAK  CAA    66.78  30.0  3
 E2C  Var_07    CAN  CAP  NAX  CAK    63.66  30.0  1
 E2C  Var_08    CAB  CAL  NAX  CAK  -152.60  30.0  3
 E2C  Var_09    CAM  CAN  CAP  NAX   -99.49  30.0  2
 E2C  Var_10    CAO  CAM  CAN  CAP   174.67  30.0  1
 E2C  Var_11    CAQ  CAO  CAM  CAN    67.21  30.0  1
 E2C  Var_12    H1   CAA  CAK  NAX  -179.96  30.0  3
 E2C  Var_13    H9   CAB  CAL  NAX   176.61  30.0  3

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
 E2C  plan-1  NAY  0.020
 E2C  plan-1  CAW  0.020
 E2C  plan-1  CAJ  0.020
 E2C  plan-1  CAS  0.020
 E2C  plan-1  CLC  0.020
 E2C  plan-1  CAF  0.020
 E2C  plan-1  CAI  0.020
 E2C  plan-1  CAU  0.020
 E2C  plan-1  OAR  0.020
 E2C  plan-1  H22  0.020
 E2C  plan-1  H23  0.020
 E2C  plan-1  H24  0.020
 E2C  plan-2  NAY  0.020
 E2C  plan-2  OAR  0.020
 E2C  plan-2  CAT  0.020
 E2C  plan-2  CAV  0.020
 E2C  plan-2  CAH  0.020
 E2C  plan-2  CAE  0.020
 E2C  plan-2  CAD  0.020
 E2C  plan-2  CAG  0.020
 E2C  plan-2  H25  0.020
 E2C  plan-2  H26  0.020
 E2C  plan-2  H27  0.020
 E2C  plan-2  H28  0.020

