# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:29:11 2020
#   Inital geometry file: a 104 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1c2ccc(Cl)cc2nc3C[C@H]4C[C@H](C=C(CC[NH3+])C4)c13
#
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
 H19  H19  'None                     '  ligand  43  22  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H19
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
 H19  C02  C   CR6   0   0.361  -0.4737  -0.9486  -1.3779
 H19  C03  C   CR66  0   0.043  -1.7433  -0.4948  -0.8981
 H19  C04  C   CR16  0  -0.319  -2.8591  -0.2772  -1.7341
 H19  C05  C   CR16  0  -0.220  -4.0511   0.1714  -1.2327
 H19  C06  C   CR6   0  -0.052  -4.1586   0.4177   0.1469
 H19  C08  C   CR16  0  -0.266  -3.1088   0.2123   0.9952
 H19  C09  C   CR66  0   0.159  -1.8724  -0.2561   0.4904
 H19  C11  C   CR6   0   0.164   0.2779  -0.9004   0.9106
 H19  C12  C   CR6   0   0.043   0.5322  -1.1752  -0.4450
 H19  C13  C   CH1   0  -0.438   1.9228  -1.6084  -0.8552
 H19  C14  C   CH2   0  -0.422   2.5788  -2.4372   0.2432
 H19  C15  C   CH1   0  -0.272   2.7206  -1.5631   1.4796
 H19  C16  C   CH2   0  -0.497   1.3278  -1.1529   1.9665
 H19  C17  C   CH2   0  -0.479   3.6539  -0.3870   1.1791
 H19  C18  C   C     0   0.107   3.4902   0.2081  -0.1917
 H19  C19  C   CH2   0  -0.527   4.2470   1.4766  -0.4725
 H19  C20  C   CH2   0  -0.299   3.5836   2.6630   0.2086
 H19  C22  C   C1    0  -0.233   2.7298  -0.3636  -1.1225
 H19  N01  N   NH2   0  -0.860  -0.2885  -1.1817  -2.7009
 H19  N10  N   N     0  -0.499  -0.8716  -0.4536   1.3702
 H19  N21  N   NT3   1  -0.777   4.3705   3.9059  -0.0052
 H19  CL   CL  CL    0  -0.127  -5.6701   0.9923   0.7701
 H19  H1   H   HCR6  0   0.257  -2.8032  -0.4694  -2.7975
 H19  H2   H   HCR6  0   0.281  -4.8969   0.3310  -1.8865
 H19  H3   H   HCR6  0   0.276  -3.1965   0.3944   2.0580
 H19  H4   H   HCH1  0   0.263   1.8782  -2.2189  -1.7616
 H19  H5   H   HCH2  0   0.244   1.9761  -3.3230   0.4606
 H19  H6   H   HCH2  0   0.244   3.5561  -2.7883  -0.0972
 H19  H7   H   HCH1  0   0.250   3.1830  -2.1407   2.2835
 H19  H8   H   HCH2  0   0.253   1.3850  -0.2751   2.6155
 H19  H9   H   HCH2  0   0.263   0.9336  -1.9538   2.6001
 H19  H10  H   HCH2  0   0.243   3.5323   0.3841   1.9473
 H19  H11  H   HCH2  0   0.252   4.6948  -0.7185   1.2766
 H19  H13  H   HCH2  0   0.261   5.2767   1.3804  -0.1119
 H19  H14  H   HCH2  0   0.269   4.2946   1.6559  -1.5490
 H19  H15  H   HCH2  0   0.299   2.5890   2.8456  -0.1914
 H19  H16  H   HCH2  0   0.293   3.5078   2.5276   1.2850
 H19  H17  H   H     0   0.242   2.6400   0.0976  -2.1018
 H19  H19  H   HNH2  0   0.402  -0.9121  -0.7692  -3.3718
 H19  H20  H   HNH2  0   0.403   0.6451  -1.3059  -3.0500
 H19  H21  H   HNT3  0   0.479   3.9379   4.7066   0.4536
 H19  H22  H   HNT3  0   0.470   5.3165   3.8264   0.3665
 H19  H23  H   HNT3  0   0.470   4.4531   4.1397  -0.9942

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
 H19  C14  C15  single    1.521  0.020  1.521
 H19  C14  C13  single    1.524  0.020  1.524
 H19  C15  C16  single    1.531  0.020  1.531
 H19  C15  C17  single    1.531  0.020  1.531
 H19  C13  C22  single    1.507  0.020  1.507
 H19  C13  C12  single    1.513  0.020  1.513
 H19  C16  C11  single    1.510  0.020  1.510
 H19  C17  C18  single    1.503  0.020  1.503
 H19  C22  C18  double    1.331  0.020  1.331
 H19  C12  C11  aromatic  1.406  0.020  1.406
 H19  C12  C02  aromatic  1.391  0.020  1.391
 H19  C20  N21  single    1.486  0.020  1.486
 H19  C20  C19  single    1.520  0.020  1.520
 H19  C11  N10  aromatic  1.316  0.020  1.316
 H19  C18  C19  single    1.504  0.020  1.504
 H19  N01  C02  single    1.356  0.020  1.356
 H19  C02  C03  aromatic  1.431  0.020  1.431
 H19  N10  C09  aromatic  1.347  0.020  1.347
 H19  C03  C09  aromatic  1.415  0.020  1.415
 H19  C03  C04  aromatic  1.411  0.020  1.411
 H19  C09  C08  aromatic  1.415  0.020  1.415
 H19  C04  C05  aromatic  1.369  0.020  1.369
 H19  C08  C06  aromatic  1.365  0.020  1.365
 H19  C05  C06  aromatic  1.405  0.020  1.405
 H19  C06  CL   single    1.733  0.020  1.733
 H19  C04  H1   single    0.930  0.020  1.080
 H19  C05  H2   single    0.930  0.020  1.080
 H19  C08  H3   single    0.930  0.020  1.080
 H19  C13  H4   single    0.970  0.020  1.090
 H19  C14  H5   single    0.970  0.020  1.090
 H19  C14  H6   single    0.970  0.020  1.090
 H19  C15  H7   single    0.970  0.020  1.090
 H19  C16  H8   single    0.970  0.020  1.090
 H19  C16  H9   single    0.970  0.020  1.090
 H19  C17  H10  single    0.970  0.020  1.090
 H19  C17  H11  single    0.970  0.020  1.090
 H19  C19  H13  single    0.970  0.020  1.090
 H19  C19  H14  single    0.970  0.020  1.090
 H19  C20  H15  single    0.970  0.020  1.090
 H19  C20  H16  single    0.970  0.020  1.090
 H19  C22  H17  single    0.930  0.020  1.080
 H19  N01  H19  single    0.890  0.020  1.040
 H19  N01  H20  single    0.890  0.020  1.040
 H19  N21  H21  single    0.890  0.020  1.040
 H19  N21  H22  single    0.890  0.020  1.040
 H19  N21  H23  single    0.890  0.020  1.040

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
 H19  N01  C02  C12  121.85  3.000
 H19  N01  C02  C03  120.18  3.000
 H19  C12  C02  C03  117.94  3.000
 H19  C09  C03  C04  118.90  3.000
 H19  C04  C03  C02  123.49  3.000
 H19  C09  C03  C02  117.61  3.000
 H19  H1   C04  C05  117.60  3.000
 H19  H1   C04  C03  120.93  3.000
 H19  C05  C04  C03  121.47  3.000
 H19  H2   C05  C06  120.53  3.000
 H19  H2   C05  C04  120.55  3.000
 H19  C06  C05  C04  118.92  3.000
 H19  CL   C06  C08  119.81  3.000
 H19  CL   C06  C05  118.54  3.000
 H19  C08  C06  C05  121.65  3.000
 H19  H3   C08  C09  118.49  3.000
 H19  H3   C08  C06  121.52  3.000
 H19  C09  C08  C06  119.99  3.000
 H19  N10  C09  C08  117.69  3.000
 H19  C08  C09  C03  119.06  3.000
 H19  N10  C09  C03  123.26  3.000
 H19  N10  C11  C16  114.82  3.000
 H19  N10  C11  C12  124.12  3.000
 H19  C16  C11  C12  121.04  3.000
 H19  C13  C12  C11  118.91  3.000
 H19  C11  C12  C02  118.95  3.000
 H19  C13  C12  C02  121.98  3.000
 H19  H4   C13  C22  109.62  3.000
 H19  H4   C13  C14  108.14  3.000
 H19  C22  C13  C14  110.27  3.000
 H19  H4   C13  C12  110.30  3.000
 H19  C22  C13  C12  107.68  3.000
 H19  C14  C13  C12  110.84  3.000
 H19  H6   C14  H5   107.13  3.000
 H19  H6   C14  C15  110.77  3.000
 H19  H5   C14  C15  110.82  3.000
 H19  H6   C14  C13  109.57  3.000
 H19  H5   C14  C13  110.28  3.000
 H19  C15  C14  C13  108.27  3.000
 H19  H7   C15  C17  107.01  3.000
 H19  H7   C15  C16  107.02  3.000
 H19  C17  C15  C16  114.27  3.000
 H19  H7   C15  C14  109.50  3.000
 H19  C17  C15  C14  109.80  3.000
 H19  C16  C15  C14  109.13  3.000
 H19  H9   C16  H8   105.23  3.000
 H19  H9   C16  C15  108.39  3.000
 H19  H8   C16  C15  110.87  3.000
 H19  H9   C16  C11  106.06  3.000
 H19  H8   C16  C11  108.50  3.000
 H19  C15  C16  C11  117.05  3.000
 H19  H11  C17  H10  104.82  3.000
 H19  H11  C17  C18  107.70  3.000
 H19  H10  C17  C18  110.41  3.000
 H19  H11  C17  C15  109.20  3.000
 H19  H10  C17  C15  109.60  3.000
 H19  C18  C17  C15  114.63  3.000
 H19  C22  C18  C19  121.29  3.000
 H19  C19  C18  C17  116.71  3.000
 H19  C22  C18  C17  121.99  3.000
 H19  H14  C19  H13  107.34  3.000
 H19  H14  C19  C20  109.41  3.000
 H19  H13  C19  C20  109.35  3.000
 H19  H14  C19  C18  110.15  3.000
 H19  H13  C19  C18  109.73  3.000
 H19  C20  C19  C18  110.80  3.000
 H19  H16  C20  H15  108.73  3.000
 H19  H16  C20  N21  106.46  3.000
 H19  H15  C20  N21  106.91  3.000
 H19  H16  C20  C19  112.12  3.000
 H19  H15  C20  C19  111.43  3.000
 H19  N21  C20  C19  110.92  3.000
 H19  H17  C22  C18  119.70  3.000
 H19  H17  C22  C13  117.79  3.000
 H19  C18  C22  C13  122.45  3.000
 H19  H20  N01  H19  113.31  3.000
 H19  H20  N01  C02  119.16  3.000
 H19  H19  N01  C02  119.75  3.000
 H19  C11  N10  C09  118.07  3.000
 H19  H23  N21  H22  107.24  3.000
 H19  H23  N21  H21  106.91  3.000
 H19  H22  N21  H21  106.91  3.000
 H19  H23  N21  C20  111.97  3.000
 H19  H22  N21  C20  111.93  3.000
 H19  H21  N21  C20  111.56  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
 H19  CONST_01  N10  C11  C12  C02     0.00   0.0  0
 H19  CONST_02  N10  C09  C03  C02     0.00   0.0  0
 H19  CONST_03  C08  C09  C03  C02   180.00   0.0  0
 H19  CONST_04  C05  C04  C03  C02   180.00   0.0  0
 H19  CONST_05  C11  C12  C02  C03     0.00   0.0  0
 H19  CONST_06  C11  N10  C09  C03     0.00   0.0  0
 H19  CONST_07  C06  C08  C09  C03     0.00   0.0  0
 H19  CONST_08  C06  C05  C04  C03     0.00   0.0  0
 H19  CONST_09  C12  C02  C03  C04   180.00   0.0  0
 H19  CONST_10  N10  C09  C03  C04   180.00   0.0  0
 H19  CONST_11  C08  C09  C03  C04     0.00   0.0  0
 H19  CONST_12  C08  C06  C05  C04     0.00   0.0  0
 H19  CONST_13  C09  C03  C04  C05     0.00   0.0  0
 H19  CONST_14  C09  C08  C06  C05     0.00   0.0  0
 H19  CONST_15  N10  C09  C08  C06   180.00   0.0  0
 H19  CONST_16  C11  N10  C09  C08   180.00   0.0  0
 H19  CONST_17  C12  C11  N10  C09     0.00   0.0  0
 H19  CONST_18  C12  C02  C03  C09     0.00   0.0  0
 H19  CONST_19  N01  C02  C03  C04     0.00   0.0  0
 H19  CONST_20  CL   C06  C05  C04   180.00   0.0  0
 H19  CONST_21  N01  C02  C03  C09   180.00   0.0  0
 H19  CONST_22  CL   C06  C08  C09   180.00   0.0  0
 H19  CONST_23  N01  C02  C12  C11   180.00   0.0  0
 H19  CONST_24  N01  C02  C12  C13     0.00   0.0  0
 H19  CONST_25  H1   C04  C03  C02     0.00   0.0  0
 H19  CONST_26  H3   C08  C09  C03   180.00   0.0  0
 H19  CONST_27  H2   C05  C04  C03   180.00   0.0  0
 H19  CONST_29  H20  N01  C02  C03   180.00   0.0  0
 H19  Var_01    C15  C16  C11  C12     6.85  30.0  1
 H19  Var_02    C17  C18  C22  C13     3.12  30.0  2
 H19  Var_03    C22  C18  C17  C15    -8.91  30.0  3
 H19  Var_04    C20  C19  C18  C17   -75.32  30.0  3
 H19  Var_05    N21  C20  C19  C18   176.89  30.0  1
 H19  Var_06    H21  N21  C20  C19  -179.56  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
 H19  chir_01  C13  C14  C22  C12  positiv
 H19  chir_02  C15  C14  C16  C17  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
 H19  plan-1  C02  0.020
 H19  plan-1  C03  0.020
 H19  plan-1  C04  0.020
 H19  plan-1  C05  0.020
 H19  plan-1  C06  0.020
 H19  plan-1  C08  0.020
 H19  plan-1  C09  0.020
 H19  plan-1  C11  0.020
 H19  plan-1  C12  0.020
 H19  plan-1  C13  0.020
 H19  plan-1  C16  0.020
 H19  plan-1  N01  0.020
 H19  plan-1  N10  0.020
 H19  plan-1  CL   0.020
 H19  plan-1  H1   0.020
 H19  plan-1  H2   0.020
 H19  plan-1  H3   0.020
 H19  plan-2  C02  0.020
 H19  plan-2  N01  0.020
 H19  plan-2  H19  0.020
 H19  plan-2  H20  0.020

