# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 03:05:11 2022
#   Inital geometry file: a 96 line input string
#   Ligand name: N-(2,6-diethylphenyl)-N'-(N-methylcarbamimidoyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cccc(CC)c1NC(=O)NC(=N)NC
#
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
 17I  17I  "N-(2,6-diethylphenyl)-N'-(N-methylcarbamimidoyl)urea"  ligand  38  18  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_17I
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
 17I  C10  C  CR6   0   0.198  14.6464  41.8069   8.4112
 17I  C12  C  C     0   0.735  13.3488  41.5398   6.3810
 17I  C14  C  C     0   0.611  12.3723  41.1029   4.1474
 17I  C16  C  CH3   0  -0.503  11.8264  40.2852   1.9254
 17I  C01  C  CH3   0  -0.682  13.8118  38.3662   9.9338
 17I  C02  C  CH2   0  -0.483  13.8814  39.4479   8.8668
 17I  C03  C  CR6   0   0.133  14.3325  40.8067   9.3415
 17I  C04  C  CR16  0  -0.362  14.4574  41.1094  10.6933
 17I  C05  C  CR16  0  -0.213  14.8872  42.3629  11.1065
 17I  C06  C  CR16  0  -0.350  15.2029  43.3332  10.1719
 17I  C07  C  CR6   0   0.135  15.0851  43.0710   8.8087
 17I  C08  C  CH2   0  -0.501  15.4703  44.1260   7.8087
 17I  C09  C  CH3   0  -0.656  16.9165  43.9768   7.3375
 17I  N11  N  NH1   0  -0.779  14.5430  41.5192   7.0258
 17I  N13  N  NH1   0  -0.765  13.4421  41.2414   5.0407
 17I  N15  N  NH1   0  -0.657  12.7938  40.6100   2.9439
 17I  N18  N  N     0  -0.693  11.1524  41.4100   4.3428
 17I  O19  O  O     0  -0.499  12.2994  41.8001   6.9468
 17I  H1   H  HCH3  0   0.241  12.3608  39.9270   1.0487
 17I  H2   H  HCH3  0   0.219  11.1151  39.5152   2.2368
 17I  H3   H  HCH3  0   0.234  11.2579  41.1687   1.6392
 17I  H4   H  HCH3  0   0.241  13.5396  37.4151   9.4768
 17I  H5   H  HCH3  0   0.226  14.7704  38.2290  10.4356
 17I  H6   H  HCH3  0   0.226  13.0628  38.5855  10.6955
 17I  H7   H  HCH2  0   0.246  12.8974  39.5447   8.3990
 17I  H8   H  HCH2  0   0.238  14.5491  39.1174   8.0671
 17I  H9   H  HCR6  0   0.250  14.2234  40.3623  11.4399
 17I  H10  H  HCR6  0   0.250  14.9773  42.5792  12.1634
 17I  H11  H  HCR6  0   0.246  15.5405  44.3104  10.4963
 17I  H12  H  HCH2  0   0.244  15.3458  45.1087   8.2676
 17I  H13  H  HCH2  0   0.242  14.8021  44.1013   6.9460
 17I  H14  H  HCH3  0   0.232  17.1777  44.7679   6.6342
 17I  H15  H  HCH3  0   0.227  17.6088  44.0329   8.1781
 17I  H16  H  HCH3  0   0.224  17.0806  43.0219   6.8371
 17I  H17  H  HNH1  0   0.407  15.3896  41.3085   6.5188
 17I  H18  H  HNH1  0   0.411  14.3643  41.0835   4.6620
 17I  H19  H  HNH1  0   0.387  13.6132  40.0243   2.9549
 17I  H20  H  H     0   0.343  11.0232  41.8287   5.2532

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
 17I  C16  N15  single    1.442  0.020  1.442
 17I  N15  C14  single    1.367  0.020  1.367
 17I  C14  N18  double    1.273  0.020  1.273
 17I  C14  N13  single    1.401  0.020  1.401
 17I  N13  C12  single    1.376  0.020  1.376
 17I  C12  O19  double    1.220  0.020  1.220
 17I  C12  N11  single    1.357  0.020  1.357
 17I  C09  C08  single    1.528  0.020  1.528
 17I  N11  C10  single    1.419  0.020  1.419
 17I  C08  C07  single    1.504  0.020  1.504
 17I  C10  C07  aromatic  1.396  0.020  1.396
 17I  C10  C03  aromatic  1.402  0.020  1.402
 17I  C02  C03  single    1.508  0.020  1.508
 17I  C02  C01  single    1.521  0.020  1.521
 17I  C07  C06  aromatic  1.393  0.020  1.393
 17I  C03  C04  aromatic  1.391  0.020  1.391
 17I  C06  C05  aromatic  1.384  0.020  1.384
 17I  C04  C05  aromatic  1.388  0.020  1.388
 17I  C16  H1   single    0.970  0.020  1.090
 17I  C16  H2   single    0.970  0.020  1.090
 17I  C16  H3   single    0.970  0.020  1.090
 17I  C01  H4   single    0.970  0.020  1.090
 17I  C01  H5   single    0.970  0.020  1.090
 17I  C01  H6   single    0.970  0.020  1.090
 17I  C02  H7   single    0.970  0.020  1.090
 17I  C02  H8   single    0.970  0.020  1.090
 17I  C04  H9   single    0.930  0.020  1.080
 17I  C05  H10  single    0.930  0.020  1.080
 17I  C06  H11  single    0.930  0.020  1.080
 17I  C08  H12  single    0.970  0.020  1.090
 17I  C08  H13  single    0.970  0.020  1.090
 17I  C09  H14  single    0.970  0.020  1.090
 17I  C09  H15  single    0.970  0.020  1.090
 17I  C09  H16  single    0.970  0.020  1.090
 17I  N11  H17  single    0.860  0.020  1.020
 17I  N13  H18  single    0.860  0.020  1.020
 17I  N15  H19  single    0.890  0.020  1.040
 17I  N18  H20  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
 17I  N11  C10  C07  118.99  3.000
 17I  C07  C10  C03  121.85  3.000
 17I  N11  C10  C03  119.15  3.000
 17I  O19  C12  N13  123.78  3.000
 17I  O19  C12  N11  122.66  3.000
 17I  N13  C12  N11  113.56  3.000
 17I  N18  C14  N15  121.17  3.000
 17I  N18  C14  N13  127.60  3.000
 17I  N15  C14  N13  111.20  3.000
 17I  H3   C16  H2   107.85  3.000
 17I  H3   C16  H1   108.18  3.000
 17I  H2   C16  H1   108.50  3.000
 17I  H3   C16  N15  110.69  3.000
 17I  H2   C16  N15  113.20  3.000
 17I  H1   C16  N15  108.30  3.000
 17I  H6   C01  H5   107.91  3.000
 17I  H6   C01  H4   107.27  3.000
 17I  H5   C01  H4   107.62  3.000
 17I  H6   C01  C02  112.23  3.000
 17I  H5   C01  C02  111.84  3.000
 17I  H4   C01  C02  109.75  3.000
 17I  H8   C02  H7   105.27  3.000
 17I  H8   C02  C03  108.66  3.000
 17I  H7   C02  C03  108.90  3.000
 17I  H8   C02  C01  109.04  3.000
 17I  H7   C02  C01  108.77  3.000
 17I  C03  C02  C01  115.69  3.000
 17I  C04  C03  C02  121.93  3.000
 17I  C04  C03  C10  118.01  3.000
 17I  C02  C03  C10  120.06  3.000
 17I  H9   C04  C05  119.03  3.000
 17I  H9   C04  C03  120.07  3.000
 17I  C05  C04  C03  120.91  3.000
 17I  H10  C05  C06  120.02  3.000
 17I  H10  C05  C04  119.79  3.000
 17I  C06  C05  C04  120.19  3.000
 17I  H11  C06  C07  119.27  3.000
 17I  H11  C06  C05  120.09  3.000
 17I  C07  C06  C05  120.64  3.000
 17I  C08  C07  C06  119.80  3.000
 17I  C06  C07  C10  118.40  3.000
 17I  C08  C07  C10  121.77  3.000
 17I  H13  C08  H12  106.42  3.000
 17I  H13  C08  C09  109.47  3.000
 17I  H12  C08  C09  108.99  3.000
 17I  H13  C08  C07  110.67  3.000
 17I  H12  C08  C07  108.83  3.000
 17I  C09  C08  C07  112.27  3.000
 17I  H16  C09  H15  107.65  3.000
 17I  H16  C09  H14  107.66  3.000
 17I  H15  C09  H14  107.92  3.000
 17I  H16  C09  C08  111.68  3.000
 17I  H15  C09  C08  110.98  3.000
 17I  H14  C09  C08  110.78  3.000
 17I  H17  N11  C12  120.18  3.000
 17I  H17  N11  C10  118.16  3.000
 17I  C12  N11  C10  121.66  3.000
 17I  H18  N13  C14  116.30  3.000
 17I  H18  N13  C12  117.46  3.000
 17I  C14  N13  C12  126.21  3.000
 17I  H19  N15  C16  115.00  3.000
 17I  H19  N15  C14  116.80  3.000
 17I  C16  N15  C14  119.75  3.000
 17I  H20  N18  C14  111.15  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
 17I  CONST_01  C05  C06  C07  C10     0.00   0.0  0
 17I  CONST_02  C05  C04  C03  C10     0.00   0.0  0
 17I  CONST_03  C06  C07  C10  C03     0.00   0.0  0
 17I  CONST_04  C06  C05  C04  C03     0.00   0.0  0
 17I  CONST_05  C07  C10  C03  C04     0.00   0.0  0
 17I  CONST_06  C07  C06  C05  C04     0.00   0.0  0
 17I  CONST_07  C07  C10  C03  C02   180.00   0.0  0
 17I  CONST_08  C05  C04  C03  C02   180.00   0.0  0
 17I  CONST_09  C08  C07  C10  C03   180.00   0.0  0
 17I  CONST_10  N11  C10  C03  C04   180.00   0.0  0
 17I  CONST_11  C08  C07  C06  C05   180.00   0.0  0
 17I  CONST_12  N11  C10  C07  C06   180.00   0.0  0
 17I  CONST_13  H11  C06  C07  C10   180.00   0.0  0
 17I  CONST_14  H9   C04  C03  C10   180.00   0.0  0
 17I  CONST_15  H10  C05  C04  C03   180.00   0.0  0
 17I  CONST_16  H11  C06  C05  C04   180.00   0.0  0
 17I  CONST_17  H9   C04  C05  C06   180.00   0.0  0
 17I  CONST_18  H10  C05  C06  C07   180.00   0.0  0
 17I  CONST_23  O19  C12  N11  C10     0.00   0.0  0
 17I  CONST_24  N13  C12  N11  C10   180.00   0.0  0
 17I  CONST_25  O19  C12  N13  C14     0.00   0.0  0
 17I  CONST_26  N15  C14  N13  C12   180.00   0.0  0
 17I  CONST_27  N18  C14  N13  C12     0.00   0.0  0
 17I  CONST_28  N11  C12  N13  C14   180.00   0.0  0
 17I  CONST_29  N18  C14  N15  C16     0.00   0.0  0
 17I  CONST_30  N13  C14  N15  C16   180.00   0.0  0
 17I  CONST_31  H18  N13  C12  O19   180.00   0.0  0
 17I  CONST_32  H17  N11  C12  O19   180.00   0.0  0
 17I  CONST_33  H18  N13  C12  N11     0.00   0.0  0
 17I  CONST_35  H20  N18  C14  N13     0.00   0.0  0
 17I  CONST_36  H17  N11  C12  N13     0.00   0.0  0
 17I  CONST_37  H20  N18  C14  N15   180.00   0.0  0
 17I  CONST_38  H18  N13  C14  N15     0.00   0.0  0
 17I  CONST_40  H18  N13  C14  N18   180.00   0.0  0
 17I  Var_01    C09  C08  C07  C10   -84.29  30.0  1
 17I  Var_02    C01  C02  C03  C10   169.25  30.0  2
 17I  Var_03    C04  C03  C02  C01   -10.44  30.0  2
 17I  Var_04    C09  C08  C07  C06    93.69  30.0  1
 17I  Var_05    H12  C08  C07  C10   154.97  30.0  1
 17I  Var_06    H13  C08  C07  C10    38.36  30.0  1
 17I  Var_07    H7   C02  C03  C10   -67.91  30.0  2
 17I  Var_08    H8   C02  C03  C10    46.26  30.0  2
 17I  Var_09    H7   C02  C03  C04   112.39  30.0  2
 17I  Var_10    H8   C02  C03  C04  -133.43  30.0  2
 17I  Var_11    H12  C08  C07  C06   -27.04  30.0  1
 17I  Var_12    H13  C08  C07  C06  -143.66  30.0  1
 17I  Var_13    H4   C01  C02  C03  -176.36  30.0  3
 17I  Var_14    H5   C01  C02  C03   -56.99  30.0  3
 17I  Var_15    H6   C01  C02  C03    64.46  30.0  3
 17I  Var_16    H14  C09  C08  C07  -178.52  30.0  3
 17I  Var_17    H15  C09  C08  C07   -58.65  30.0  3
 17I  Var_18    H16  C09  C08  C07    61.48  30.0  3
 17I  Var_19    H1   C16  N15  C14   179.14  30.0  3
 17I  Var_20    H2   C16  N15  C14   -60.51  30.0  3
 17I  Var_21    H3   C16  N15  C14    60.71  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
 17I  plan-1  C10  0.020
 17I  plan-1  C02  0.020
 17I  plan-1  C03  0.020
 17I  plan-1  C04  0.020
 17I  plan-1  C05  0.020
 17I  plan-1  C06  0.020
 17I  plan-1  C07  0.020
 17I  plan-1  C08  0.020
 17I  plan-1  N11  0.020
 17I  plan-1  H9   0.020
 17I  plan-1  H10  0.020
 17I  plan-1  H11  0.020
 17I  plan-2  C10  0.020
 17I  plan-2  C12  0.020
 17I  plan-2  C14  0.020
 17I  plan-2  C16  0.020
 17I  plan-2  N11  0.020
 17I  plan-2  N13  0.020
 17I  plan-2  N15  0.020
 17I  plan-2  N18  0.020
 17I  plan-2  O19  0.020
 17I  plan-2  H17  0.020
 17I  plan-2  H18  0.020
 17I  plan-2  H19  0.020
 17I  plan-2  H20  0.020

