# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 17:37:23 2022
#   Inital geometry file: a 109 line input string
#   Ligand name: [5-[[(~{E})-3-(diethylamino)prop-2-enyl]carbamoyl]-2-methyl-phenyl]-oxidanyl-oxidanylidene-azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)/C=C/CNC(=O)c1ccc(C)c(c1)[N+](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
 I62  I62  "~{N}-[(~{E})-3-(diethylamino)prop-2-enyl]-4-methyl-3-nitro-benzamide"
  ligand  43  21  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I62
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
 I62  C20  C  CR16  0  -0.226  36.5451  22.5187  10.6893
 I62  C21  C  CR16  0  -0.277  37.7326  22.2030  11.3258
 I62  C01  C  CH3   0  -0.719  39.6909  20.7830  11.8497
 I62  C02  C  CR6   0   0.149  38.4336  21.0284  11.0777
 I62  C03  C  CR6   0   0.284  37.8359  20.1750  10.1228
 I62  C07  C  CR16  0  -0.294  36.6308  20.4754   9.4788
 I62  C08  C  CR6   0  -0.042  35.9711  21.6503   9.7601
 I62  C09  C  C     0   0.570  34.7096  21.9340   8.9920
 I62  C11  C  CH2   0  -0.360  32.6428  23.2567   8.8710
 I62  C12  C  C1    0  -0.360  31.4773  22.4544   9.3555
 I62  C13  C  C1    0   0.027  30.5005  23.0232  10.0858
 I62  C15  C  CH2   0  -0.319  28.3431  23.3663  11.1129
 I62  C16  C  CH3   0  -0.651  28.4683  23.7067  12.5907
 I62  C17  C  CH2   0  -0.287  29.0470  21.0795  10.4137
 I62  C18  C  CH3   0  -0.673  28.4129  20.4048  11.6206
 I62  N04  N  N     1   0.351  38.4018  18.9400   9.7375
 I62  N10  N  NH1   0  -0.639  33.9113  22.8832   9.4892
 I62  N14  N  NT    0  -0.434  29.3839  22.4695  10.6363
 I62  O05  O  O     0  -0.213  37.8156  18.0958   9.1609
 I62  O06  O  O     0  -0.411  39.6522  18.7865  10.0408
 I62  O19  O  O     0  -0.473  34.4768  21.3111   7.9661
 I62  H1   H  HCR6  0   0.294  36.0873  23.4702  10.9263
 I62  H2   H  HCR6  0   0.299  38.1373  22.8988  12.0476
 I62  H3   H  HCH3  0   0.282  40.5724  20.8404  11.2112
 I62  H4   H  HCH3  0   0.275  39.7895  21.5442  12.6193
 I62  H5   H  HCH3  0   0.276  39.6959  19.8100  12.3397
 I62  H6   H  HCR6  0   0.320  36.2187  19.8073   8.7351
 I62  H7   H  HCH2  0   0.247  32.7716  23.1647   7.7923
 I62  H8   H  HCH2  0   0.258  32.4881  24.3165   9.0803
 I62  H9   H  H     0   0.233  31.4640  21.4038   9.0902
 I62  H10  H  H     0   0.249  30.5845  24.0880  10.2905
 I62  H11  H  HCH2  0   0.241  28.3625  24.2864  10.5238
 I62  H12  H  HCH2  0   0.242  27.3708  22.9116  10.9121
 I62  H13  H  HCH3  0   0.223  27.6704  24.3841  12.8980
 I62  H14  H  HCH3  0   0.229  28.4104  22.8124  13.2110
 I62  H15  H  HCH3  0   0.224  29.4207  24.1973  12.7964
 I62  H16  H  HCH2  0   0.241  29.9617  20.5426  10.1669
 I62  H17  H  HCH2  0   0.219  28.3825  20.9789   9.5454
 I62  H18  H  HCH3  0   0.238  28.2123  19.3590  11.3873
 I62  H19  H  HCH3  0   0.227  29.0772  20.4369  12.4843
 I62  H20  H  HCH3  0   0.230  27.4641  20.8605  11.9040
 I62  H21  H  HNH1  0   0.407  34.0680  23.2275  10.4230
 I62  H22  H  H     0   0.542  39.9331  17.8833   9.7712

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
 I62  O19  C09  double    1.223  0.020  1.223
 I62  C11  C12  single    1.496  0.020  1.496
 I62  C11  N10  single    1.460  0.020  1.460
 I62  C09  N10  single    1.336  0.020  1.336
 I62  C09  C08  single    1.504  0.020  1.504
 I62  C12  C13  double    1.346  0.020  1.346
 I62  C07  C08  aromatic  1.376  0.020  1.376
 I62  C07  C03  aromatic  1.399  0.020  1.399
 I62  C08  C20  aromatic  1.395  0.020  1.395
 I62  O05  N04  double    1.178  0.020  1.178
 I62  C17  C18  single    1.521  0.020  1.521
 I62  C17  N14  single    1.447  0.020  1.447
 I62  C13  N14  single    1.362  0.020  1.362
 I62  N04  C03  single    1.412  0.020  1.412
 I62  N04  O06  single    1.296  0.020  1.296
 I62  C03  C02  aromatic  1.413  0.020  1.413
 I62  C20  C21  aromatic  1.384  0.020  1.384
 I62  N14  C15  single    1.454  0.020  1.454
 I62  C02  C21  aromatic  1.390  0.020  1.390
 I62  C02  C01  single    1.496  0.020  1.496
 I62  C15  C16  single    1.522  0.020  1.522
 I62  C20  H1   single    0.930  0.020  1.080
 I62  C21  H2   single    0.930  0.020  1.080
 I62  C01  H3   single    0.970  0.020  1.090
 I62  C01  H4   single    0.970  0.020  1.090
 I62  C01  H5   single    0.970  0.020  1.090
 I62  C07  H6   single    0.930  0.020  1.080
 I62  C11  H7   single    0.970  0.020  1.090
 I62  C11  H8   single    0.970  0.020  1.090
 I62  C12  H9   single    0.930  0.020  1.080
 I62  C13  H10  single    0.930  0.020  1.080
 I62  C15  H11  single    0.970  0.020  1.090
 I62  C15  H12  single    0.970  0.020  1.090
 I62  C16  H13  single    0.970  0.020  1.090
 I62  C16  H14  single    0.970  0.020  1.090
 I62  C16  H15  single    0.970  0.020  1.090
 I62  C17  H16  single    0.970  0.020  1.090
 I62  C17  H17  single    0.970  0.020  1.090
 I62  C18  H18  single    0.970  0.020  1.090
 I62  C18  H19  single    0.970  0.020  1.090
 I62  C18  H20  single    0.970  0.020  1.090
 I62  N10  H21  single    0.860  0.020  1.020
 I62  O06  H22  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
 I62  H1   C20  C08  121.26  3.000
 I62  H1   C20  C21  117.58  3.000
 I62  C08  C20  C21  121.15  3.000
 I62  H2   C21  C02  118.30  3.000
 I62  H2   C21  C20  118.78  3.000
 I62  C02  C21  C20  122.92  3.000
 I62  H5   C01  H4   107.86  3.000
 I62  H5   C01  H3   107.87  3.000
 I62  H4   C01  H3   107.73  3.000
 I62  H5   C01  C02  112.50  3.000
 I62  H4   C01  C02  109.07  3.000
 I62  H3   C01  C02  111.64  3.000
 I62  C03  C02  C01  127.24  3.000
 I62  C01  C02  C21  118.06  3.000
 I62  C03  C02  C21  114.68  3.000
 I62  N04  C03  C07  114.04  3.000
 I62  N04  C03  C02  122.89  3.000
 I62  C07  C03  C02  123.07  3.000
 I62  H6   C07  C08  119.03  3.000
 I62  H6   C07  C03  120.81  3.000
 I62  C08  C07  C03  120.14  3.000
 I62  C09  C08  C07  117.30  3.000
 I62  C07  C08  C20  118.04  3.000
 I62  C09  C08  C20  124.59  3.000
 I62  O19  C09  N10  124.08  3.000
 I62  N10  C09  C08  116.43  3.000
 I62  O19  C09  C08  119.48  3.000
 I62  H8   C11  H7   106.76  3.000
 I62  H8   C11  N10  106.89  3.000
 I62  H7   C11  N10  107.14  3.000
 I62  H8   C11  C12  110.39  3.000
 I62  H7   C11  C12  111.55  3.000
 I62  N10  C11  C12  113.75  3.000
 I62  H9   C12  C13  122.26  3.000
 I62  H9   C12  C11  116.76  3.000
 I62  C13  C12  C11  120.98  3.000
 I62  H10  C13  N14  112.66  3.000
 I62  H10  C13  C12  117.38  3.000
 I62  N14  C13  C12  129.97  3.000
 I62  H12  C15  H11  105.51  3.000
 I62  H12  C15  N14  108.68  3.000
 I62  H11  C15  N14  109.26  3.000
 I62  H12  C15  C16  110.18  3.000
 I62  H11  C15  C16  109.50  3.000
 I62  N14  C15  C16  113.41  3.000
 I62  H15  C16  H14  107.94  3.000
 I62  H15  C16  H13  107.83  3.000
 I62  H14  C16  H13  108.08  3.000
 I62  H15  C16  C15  110.83  3.000
 I62  H14  C16  C15  111.40  3.000
 I62  H13  C16  C15  110.63  3.000
 I62  H17  C17  H16  106.49  3.000
 I62  H17  C17  N14  110.52  3.000
 I62  H16  C17  N14  108.23  3.000
 I62  H17  C17  C18  109.54  3.000
 I62  H16  C17  C18  108.14  3.000
 I62  N14  C17  C18  113.64  3.000
 I62  H20  C18  H19  108.18  3.000
 I62  H20  C18  H18  107.25  3.000
 I62  H19  C18  H18  108.05  3.000
 I62  H20  C18  C17  112.57  3.000
 I62  H19  C18  C17  111.20  3.000
 I62  H18  C18  C17  109.42  3.000
 I62  O06  N04  O05  120.65  3.000
 I62  O06  N04  C03  115.24  3.000
 I62  O05  N04  C03  124.11  3.000
 I62  H21  N10  C11  116.12  3.000
 I62  H21  N10  C09  119.65  3.000
 I62  C11  N10  C09  122.91  3.000
 I62  C17  N14  C15  118.42  3.000
 I62  C15  N14  C13  117.93  3.000
 I62  C17  N14  C13  121.26  3.000
 I62  H22  O06  N04  108.67  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
 I62  CONST_01  C03  C07  C08  C20     0.00   0.0  0
 I62  CONST_02  C03  C02  C21  C20     0.00   0.0  0
 I62  CONST_03  C07  C08  C20  C21     0.00   0.0  0
 I62  CONST_04  C07  C03  C02  C21     0.00   0.0  0
 I62  CONST_05  C08  C07  C03  C02     0.00   0.0  0
 I62  CONST_06  C08  C20  C21  C02     0.00   0.0  0
 I62  CONST_07  C01  C02  C21  C20   180.00   0.0  0
 I62  CONST_08  C09  C08  C20  C21   180.00   0.0  0
 I62  CONST_09  N04  C03  C02  C21   180.00   0.0  0
 I62  CONST_10  C07  C03  C02  C01   180.00   0.0  0
 I62  CONST_11  C09  C08  C07  C03   180.00   0.0  0
 I62  CONST_12  N04  C03  C07  C08   180.00   0.0  0
 I62  CONST_13  H6   C07  C08  C20   180.00   0.0  0
 I62  CONST_14  H6   C07  C03  C02   180.00   0.0  0
 I62  CONST_15  H1   C20  C21  C02   180.00   0.0  0
 I62  CONST_16  H2   C21  C02  C03   180.00   0.0  0
 I62  CONST_17  H1   C20  C08  C07   180.00   0.0  0
 I62  CONST_18  H2   C21  C20  C08   180.00   0.0  0
 I62  CONST_23  C11  N10  C09  C08   180.00   0.0  0
 I62  CONST_24  H21  N10  C09  C08     0.00   0.0  0
 I62  CONST_25  H22  O06  N04  C03   180.00   0.0  0
 I62  CONST_26  O19  C09  N10  C11     0.00   0.0  0
 I62  CONST_27  H21  N10  C09  O19   180.00   0.0  0
 I62  Var_01    O19  C09  C08  C20   160.33  30.0  2
 I62  Var_02    N10  C09  C08  C20   -19.04  30.0  2
 I62  Var_03    O19  C09  C08  C07   -16.72  30.0  2
 I62  Var_04    N10  C09  C08  C07   163.91  30.0  2
 I62  Var_05    H3   C01  C02  C21  -111.03  30.0  2
 I62  Var_06    H4   C01  C02  C21     7.90  30.0  2
 I62  Var_07    H5   C01  C02  C21   127.53  30.0  2
 I62  Var_08    H3   C01  C02  C03    70.65  30.0  2
 I62  Var_09    H4   C01  C02  C03  -170.41  30.0  2
 I62  Var_10    H5   C01  C02  C03   -50.78  30.0  2
 I62  Var_11    N14  C13  C12  C11  -178.61   0.0  2
 I62  Var_12    C12  C11  N10  C09    88.97  30.0  1
 I62  Var_13    C17  N14  C13  C12    -3.88  30.0  2
 I62  Var_14    C15  N14  C13  C12  -166.05  30.0  2
 I62  Var_15    N10  C11  C12  C13   112.62  30.0  1
 I62  Var_16    C18  C17  N14  C13   144.10  30.0  2
 I62  Var_17    C16  C15  N14  C13   -93.39  30.0  3
 I62  Var_18    C18  C17  N14  C15   -53.81  30.0  2
 I62  Var_19    C17  N14  C15  C16   103.92  30.0  2
 I62  Var_20    H10  C13  C12  C11     1.17   0.0  2
 I62  Var_21    H9   C12  C13  N14     1.33   0.0  2
 I62  Var_22    H7   C11  N10  C09   -34.79  30.0  1
 I62  Var_23    H8   C11  N10  C09  -148.94  30.0  1
 I62  Var_24    H21  N10  C11  C12   -77.84  30.0  3
 I62  Var_25    H7   C11  C12  C13  -126.05  30.0  1
 I62  Var_26    H8   C11  C12  C13    -7.52  30.0  1
 I62  Var_27    H16  C17  N14  C13    23.98  30.0  2
 I62  Var_28    H17  C17  N14  C13   -92.28  30.0  2
 I62  Var_29    H11  C15  N14  C13    29.06  30.0  3
 I62  Var_30    H12  C15  N14  C13   143.71  30.0  3
 I62  Var_31    H16  C17  N14  C15  -173.94  30.0  2
 I62  Var_32    H17  C17  N14  C15    69.81  30.0  2
 I62  Var_33    H10  C13  N14  C15    14.16  30.0  2
 I62  Var_34    H10  C13  N14  C17   176.34  30.0  2
 I62  Var_35    H11  C15  N14  C17  -133.63  30.0  3
 I62  Var_36    H12  C15  N14  C17   -18.98  30.0  3
 I62  Var_37    H9   C12  C11  N10   -67.32  30.0  3
 I62  Var_38    H18  C18  C17  N14  -178.51  30.0  3
 I62  Var_39    H19  C18  C17  N14   -59.23  30.0  3
 I62  Var_40    H20  C18  C17  N14    62.34  30.0  3
 I62  Var_41    H13  C16  C15  N14   179.70  30.0  3
 I62  Var_42    H14  C16  C15  N14   -60.06  30.0  3
 I62  Var_43    H15  C16  C15  N14    60.14  30.0  3
 I62  Var_44    H10  C13  C12  H9   -178.90   0.0  2

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
 I62  plan-1  C20  0.020
 I62  plan-1  C21  0.020
 I62  plan-1  C01  0.020
 I62  plan-1  C02  0.020
 I62  plan-1  C03  0.020
 I62  plan-1  C07  0.020
 I62  plan-1  C08  0.020
 I62  plan-1  C09  0.020
 I62  plan-1  N04  0.020
 I62  plan-1  H1   0.020
 I62  plan-1  H2   0.020
 I62  plan-1  H6   0.020
 I62  plan-2  C08  0.020
 I62  plan-2  C09  0.020
 I62  plan-2  C11  0.020
 I62  plan-2  N10  0.020
 I62  plan-2  O19  0.020
 I62  plan-2  H21  0.020
 I62  plan-3  C03  0.020
 I62  plan-3  N04  0.020
 I62  plan-3  O05  0.020
 I62  plan-3  O06  0.020
 I62  plan-4  C11  0.020
 I62  plan-4  C12  0.020
 I62  plan-4  C13  0.020
 I62  plan-4  N14  0.020
 I62  plan-4  H9   0.020
 I62  plan-4  H10  0.020

