# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 04:23:41 2022
#   Inital geometry file: a 117 line input string
#   Ligand name: 4-(2-chloro-10H-phenoxazin-10-yl)-N,N-diethylbutan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCCCN1c2ccccc2Oc3ccc(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
 RTX  RTX  4-(2-chloro-10H-phenoxazin-10-yl)-N,N-diethylbutan-1-amine  ligand  49  24  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_RTX
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
 RTX  C39  C   CH3   0  -0.663   6.2022   1.9537  -1.0506
 RTX  C36  C   CH2   0  -0.288   5.1535   1.5792  -0.0155
 RTX  N33  N   NT    0  -0.415   5.0064   0.1390   0.1466
 RTX  C37  C   CH2   0  -0.284   6.0559  -0.4133   0.9904
 RTX  C45  C   CH3   0  -0.666   6.2718  -1.9039   0.7827
 RTX  C30  C   CH2   0  -0.269   3.6779  -0.2191   0.6150
 RTX  C27  C   CH2   0  -0.435   2.6345  -0.2031  -0.4946
 RTX  C24  C   CH2   0  -0.450   1.2374  -0.4981   0.0348
 RTX  C1   C   CH2   0  -0.358   0.1994  -0.4846  -1.0840
 RTX  N2   N   NR6   0  -0.624  -1.1694  -0.6526  -0.6410
 RTX  C11  C   CR66  0   0.354  -1.9015   0.4365  -0.1951
 RTX  C12  C   CR16  0  -0.318  -1.3569   1.7075  -0.0370
 RTX  C13  C   CR6   0  -0.045  -2.1618   2.7618   0.3789
 RTX  CL1  CL  CL    0  -0.131  -1.4440   4.3326   0.5431
 RTX  C14  C   CR16  0  -0.242  -3.4988   2.5884   0.6667
 RTX  C15  C   CR16  0  -0.377  -4.0405   1.3132   0.5294
 RTX  C10  C   CR66  0   0.335  -3.2615   0.2629   0.0980
 RTX  O9   O   O     0  -0.502  -3.8608  -0.9492  -0.0766
 RTX  C8   C   CR66  0   0.326  -3.0543  -2.0522  -0.1277
 RTX  C3   C   CR66  0   0.345  -1.6932  -1.9260  -0.4267
 RTX  C4   C   CR16  0  -0.363  -0.9357  -3.0907  -0.5068
 RTX  C5   C   CR16  0  -0.256  -1.5217  -4.3375  -0.3101
 RTX  C6   C   CR16  0  -0.275  -2.8675  -4.4407  -0.0101
 RTX  C7   C   CR16  0  -0.366  -3.6351  -3.2838   0.0890
 RTX  H1   H   HCH3  0   0.222   7.1958   1.5893  -0.7870
 RTX  H2   H   HCH3  0   0.220   5.9422   1.5420  -2.0261
 RTX  H3   H   HCH3  0   0.223   6.2697   3.0379  -1.1469
 RTX  H4   H   HCH2  0   0.196   5.3830   2.0681   0.9455
 RTX  H5   H   HCH2  0   0.228   4.1962   1.9925  -0.3378
 RTX  H7   H   HCH2  0   0.227   6.9904   0.0967   0.7489
 RTX  H8   H   HCH2  0   0.192   5.8678  -0.2057   2.0572
 RTX  H9   H   HCH3  0   0.220   6.5213  -2.1150  -0.2575
 RTX  H10  H   HCH3  0   0.225   7.0948  -2.2545   1.4064
 RTX  H11  H   HCH3  0   0.223   5.3943  -2.4961   1.0448
 RTX  H12  H   HCH2  0   0.229   3.7108  -1.2291   1.0285
 RTX  H13  H   HCH2  0   0.193   3.3506   0.4319   1.4445
 RTX  H14  H   HCH2  0   0.224   2.6261   0.7685  -0.9995
 RTX  H15  H   HCH2  0   0.223   2.9127  -0.9407  -1.2530
 RTX  H16  H   HCH2  0   0.236   1.2288  -1.4684   0.5407
 RTX  H17  H   HCH2  0   0.236   0.9739   0.2411   0.7968
 RTX  H18  H   HCH2  0   0.271   0.2592   0.4504  -1.6453
 RTX  H19  H   HCH2  0   0.272   0.4156  -1.2671  -1.8134
 RTX  H20  H   HCR6  0   0.289  -0.3111   1.8898  -0.2356
 RTX  H21  H   HCR6  0   0.279  -4.1170   3.4137   0.9901
 RTX  H22  H   HCR6  0   0.280  -5.0883   1.1433   0.7418
 RTX  H23  H   HCR6  0   0.273   0.1213  -3.0404  -0.7258
 RTX  H24  H   HCR6  0   0.258  -0.9077  -5.2243  -0.3902
 RTX  H25  H   HCR6  0   0.258  -3.3267  -5.4065   0.1503
 RTX  H26  H   HCR6  0   0.270  -4.6923  -3.3368   0.3167

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
 RTX  C15  C14  aromatic  1.392  0.020  1.392
 RTX  C15  C10  aromatic  1.377  0.020  1.377
 RTX  O9   C10  single    1.363  0.020  1.363
 RTX  O9   C8   single    1.367  0.020  1.367
 RTX  C7   C8   aromatic  1.379  0.020  1.379
 RTX  C7   C6   aromatic  1.392  0.020  1.392
 RTX  C14  C13  aromatic  1.379  0.020  1.379
 RTX  C10  C11  aromatic  1.402  0.020  1.402
 RTX  C8   C3   aromatic  1.399  0.020  1.399
 RTX  C6   C5   aromatic  1.383  0.020  1.383
 RTX  C13  CL1  single    1.735  0.020  1.735
 RTX  C13  C12  aromatic  1.390  0.020  1.390
 RTX  C11  C12  aromatic  1.392  0.020  1.392
 RTX  C11  N2   single    1.386  0.020  1.386
 RTX  C3   C4   aromatic  1.392  0.020  1.392
 RTX  C3   N2   single    1.393  0.020  1.393
 RTX  C5   C4   aromatic  1.392  0.020  1.392
 RTX  N2   C1   single    1.448  0.020  1.448
 RTX  C1   C24  single    1.526  0.020  1.526
 RTX  C24  C27  single    1.523  0.020  1.523
 RTX  C27  C30  single    1.523  0.020  1.523
 RTX  C37  C45  single    1.520  0.020  1.520
 RTX  C37  N33  single    1.456  0.020  1.456
 RTX  C30  N33  single    1.453  0.020  1.453
 RTX  N33  C36  single    1.457  0.020  1.457
 RTX  C36  C39  single    1.520  0.020  1.520
 RTX  C39  H1   single    0.970  0.020  1.090
 RTX  C39  H2   single    0.970  0.020  1.090
 RTX  C39  H3   single    0.970  0.020  1.090
 RTX  C36  H4   single    0.970  0.020  1.090
 RTX  C36  H5   single    0.970  0.020  1.090
 RTX  C37  H7   single    0.970  0.020  1.090
 RTX  C37  H8   single    0.970  0.020  1.090
 RTX  C45  H9   single    0.970  0.020  1.090
 RTX  C45  H10  single    0.970  0.020  1.090
 RTX  C45  H11  single    0.970  0.020  1.090
 RTX  C30  H12  single    0.970  0.020  1.090
 RTX  C30  H13  single    0.970  0.020  1.090
 RTX  C27  H14  single    0.970  0.020  1.090
 RTX  C27  H15  single    0.970  0.020  1.090
 RTX  C24  H16  single    0.970  0.020  1.090
 RTX  C24  H17  single    0.970  0.020  1.090
 RTX  C1   H18  single    0.970  0.020  1.090
 RTX  C1   H19  single    0.970  0.020  1.090
 RTX  C12  H20  single    0.930  0.020  1.080
 RTX  C14  H21  single    0.930  0.020  1.080
 RTX  C15  H22  single    0.930  0.020  1.080
 RTX  C4   H23  single    0.930  0.020  1.080
 RTX  C5   H24  single    0.930  0.020  1.080
 RTX  C6   H25  single    0.930  0.020  1.080
 RTX  C7   H26  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
 RTX  H3   C39  H2   108.13  3.000
 RTX  H3   C39  H1   107.28  3.000
 RTX  H2   C39  H1   107.90  3.000
 RTX  H3   C39  C36  110.35  3.000
 RTX  H2   C39  C36  110.59  3.000
 RTX  H1   C39  C36  112.43  3.000
 RTX  H5   C36  H4   105.79  3.000
 RTX  H5   C36  N33  108.58  3.000
 RTX  H4   C36  N33  111.25  3.000
 RTX  H5   C36  C39  108.10  3.000
 RTX  H4   C36  C39  109.92  3.000
 RTX  N33  C36  C39  112.89  3.000
 RTX  C30  N33  C37  112.26  3.000
 RTX  C30  N33  C36  111.83  3.000
 RTX  C37  N33  C36  111.52  3.000
 RTX  H8   C37  H7   105.78  3.000
 RTX  H8   C37  C45  109.93  3.000
 RTX  H7   C37  C45  107.84  3.000
 RTX  H8   C37  N33  111.48  3.000
 RTX  H7   C37  N33  108.16  3.000
 RTX  C45  C37  N33  113.28  3.000
 RTX  H11  C45  H10  107.17  3.000
 RTX  H11  C45  H9   107.95  3.000
 RTX  H10  C45  H9   108.10  3.000
 RTX  H11  C45  C37  112.66  3.000
 RTX  H10  C45  C37  110.14  3.000
 RTX  H9   C45  C37  110.65  3.000
 RTX  H13  C30  H12  105.66  3.000
 RTX  H13  C30  C27  109.76  3.000
 RTX  H12  C30  C27  107.83  3.000
 RTX  H13  C30  N33  111.58  3.000
 RTX  H12  C30  N33  108.81  3.000
 RTX  C27  C30  N33  112.88  3.000
 RTX  H15  C27  H14  106.30  3.000
 RTX  H15  C27  C24  110.10  3.000
 RTX  H14  C27  C24  108.97  3.000
 RTX  H15  C27  C30  108.89  3.000
 RTX  H14  C27  C30  110.52  3.000
 RTX  C24  C27  C30  111.91  3.000
 RTX  H17  C24  H16  105.98  3.000
 RTX  H17  C24  C1   109.93  3.000
 RTX  H16  C24  C1   109.96  3.000
 RTX  H17  C24  C27  109.40  3.000
 RTX  H16  C24  C27  109.86  3.000
 RTX  C1   C24  C27  111.56  3.000
 RTX  H19  C1   H18  105.04  3.000
 RTX  H19  C1   N2   107.97  3.000
 RTX  H18  C1   N2   107.95  3.000
 RTX  H19  C1   C24  110.42  3.000
 RTX  H18  C1   C24  110.31  3.000
 RTX  N2   C1   C24  114.67  3.000
 RTX  C3   N2   C11  118.04  3.000
 RTX  C3   N2   C1   120.54  3.000
 RTX  C11  N2   C1   120.43  3.000
 RTX  C10  C11  C12  117.96  3.000
 RTX  C12  C11  N2   123.19  3.000
 RTX  C10  C11  N2   118.84  3.000
 RTX  H20  C12  C13  119.19  3.000
 RTX  H20  C12  C11  120.80  3.000
 RTX  C13  C12  C11  120.00  3.000
 RTX  C14  C13  CL1  119.70  3.000
 RTX  CL1  C13  C12  118.39  3.000
 RTX  C14  C13  C12  121.92  3.000
 RTX  H21  C14  C15  120.42  3.000
 RTX  H21  C14  C13  121.41  3.000
 RTX  C15  C14  C13  118.16  3.000
 RTX  H22  C15  C10  119.30  3.000
 RTX  H22  C15  C14  120.07  3.000
 RTX  C10  C15  C14  120.62  3.000
 RTX  O9   C10  C15  118.00  3.000
 RTX  O9   C10  C11  120.65  3.000
 RTX  C15  C10  C11  121.32  3.000
 RTX  C8   O9   C10  117.56  3.000
 RTX  C7   C8   C3   121.60  3.000
 RTX  C3   C8   O9   120.59  3.000
 RTX  C7   C8   O9   117.79  3.000
 RTX  C4   C3   C8   117.79  3.000
 RTX  C4   C3   N2   123.46  3.000
 RTX  C8   C3   N2   118.75  3.000
 RTX  H23  C4   C5   118.83  3.000
 RTX  H23  C4   C3   120.34  3.000
 RTX  C5   C4   C3   120.83  3.000
 RTX  H24  C5   C6   120.49  3.000
 RTX  H24  C5   C4   119.01  3.000
 RTX  C6   C5   C4   120.49  3.000
 RTX  H25  C6   C7   119.84  3.000
 RTX  H25  C6   C5   120.81  3.000
 RTX  C7   C6   C5   119.35  3.000
 RTX  H26  C7   C6   120.85  3.000
 RTX  H26  C7   C8   119.21  3.000
 RTX  C6   C7   C8   119.93  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
 RTX  CONST_01  C14  C15  C10  C11     0.00   0.0  0
 RTX  CONST_02  C14  C13  C12  C11     0.00   0.0  0
 RTX  CONST_03  C15  C14  C13  C12     0.00   0.0  0
 RTX  CONST_04  C15  C10  C11  C12     0.00   0.0  0
 RTX  CONST_05  C10  C15  C14  C13     0.00   0.0  0
 RTX  CONST_06  C10  C11  C12  C13     0.00   0.0  0
 RTX  CONST_07  C5   C6   C7   C8      0.00   0.0  0
 RTX  CONST_08  C5   C4   C3   C8      0.00   0.0  0
 RTX  CONST_09  C6   C7   C8   C3      0.00   0.0  0
 RTX  CONST_10  C6   C5   C4   C3      0.00   0.0  0
 RTX  CONST_11  C7   C8   C3   C4      0.00   0.0  0
 RTX  CONST_12  C7   C6   C5   C4      0.00   0.0  0
 RTX  CONST_13  CL1  C13  C12  C11   180.00   0.0  0
 RTX  CONST_14  C15  C14  C13  CL1   180.00   0.0  0
 RTX  CONST_15  H20  C12  C11  N2      0.00   0.0  0
 RTX  CONST_16  H23  C4   C3   N2      0.00   0.0  0
 RTX  CONST_17  H22  C15  C10  C11   180.00   0.0  0
 RTX  CONST_18  H21  C14  C13  C12   180.00   0.0  0
 RTX  CONST_19  H26  C7   C8   O9      0.00   0.0  0
 RTX  CONST_20  H25  C6   C7   C8    180.00   0.0  0
 RTX  CONST_21  H24  C5   C4   C3    180.00   0.0  0
 RTX  Var_01    C8   C3   N2   C11    17.58  30.0  1
 RTX  Var_02    C3   N2   C11  C12   163.12  30.0  1
 RTX  Var_03    C7   C8   O9   C10   161.43  30.0  1
 RTX  Var_04    C11  N2   C1   C24    84.06  30.0  1
 RTX  Var_05    N2   C1   C24  C27  -175.34  30.0  1
 RTX  Var_06    C37  N33  C36  C39    79.79  30.0  2
 RTX  Var_07    C45  C37  N33  C36  -158.44  30.0  2
 RTX  Var_08    C27  C30  N33  C36    78.75  30.0  3
 RTX  Var_09    C24  C27  C30  N33  -176.53  30.0  1
 RTX  Var_10    C1   C24  C27  C30  -179.81  30.0  2
 RTX  Var_11    H9   C45  C37  N33    58.12  30.0  3
 RTX  Var_12    H1   C39  C36  N33   -60.94  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
 RTX  plan-1  N2   0.020
 RTX  plan-1  C11  0.020
 RTX  plan-1  C12  0.020
 RTX  plan-1  C13  0.020
 RTX  plan-1  CL1  0.020
 RTX  plan-1  C14  0.020
 RTX  plan-1  C15  0.020
 RTX  plan-1  C10  0.020
 RTX  plan-1  O9   0.020
 RTX  plan-1  H20  0.020
 RTX  plan-1  H21  0.020
 RTX  plan-1  H22  0.020
 RTX  plan-2  N2   0.020
 RTX  plan-2  O9   0.020
 RTX  plan-2  C8   0.020
 RTX  plan-2  C3   0.020
 RTX  plan-2  C4   0.020
 RTX  plan-2  C5   0.020
 RTX  plan-2  C6   0.020
 RTX  plan-2  C7   0.020
 RTX  plan-2  H23  0.020
 RTX  plan-2  H24  0.020
 RTX  plan-2  H25  0.020
 RTX  plan-2  H26  0.020

