# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 02:03:38 2022
#   Inital geometry file: a 108 line input string
#   Ligand name: N-(2,6-diethylphenyl)-N'-(N-propylcarbamimidoyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCNC(=N)NC(=O)Nc1c(CC)cccc1CC
#
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
 10I  10I  "N-(2,6-diethylphenyl)-N'-(N-propylcarbamimidoyl)urea"  ligand  44  20  .  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_10I
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
 10I  C01  C  CH3   0  -0.664   2.9172  30.4253  12.0268
 10I  C02  C  CH2   0  -0.454   4.2793  30.2865  12.6907
 10I  C03  C  CH2   0  -0.230   5.3069  29.6932  11.7397
 10I  C05  C  C     0   0.617   7.6076  28.8886  11.7637
 10I  C08  C  C     0   0.739  10.0349  28.5248  12.0928
 10I  C10  C  CR6   0   0.191  12.3721  28.4144  12.7497
 10I  C11  C  CR6   0   0.136  13.2767  29.4133  12.3792
 10I  C12  C  CH2   0  -0.495  12.8457  30.8374  12.1545
 10I  C13  C  CH3   0  -0.657  12.4006  31.0804  10.7130
 10I  C14  C  CR16  0  -0.350  14.6080  29.0606  12.1702
 10I  C15  C  CR16  0  -0.215  15.0253  27.7483  12.3141
 10I  C16  C  CR16  0  -0.357  14.1140  26.7708  12.6842
 10I  C17  C  CR6   0   0.139  12.7788  27.0859  12.9167
 10I  C18  C  CH2   0  -0.504  11.8334  26.0146  13.3887
 10I  C19  C  CH3   0  -0.655  11.5717  26.0873  14.8921
 10I  N04  N  NH1   0  -0.672   6.5941  29.5655  12.3865
 10I  N06  N  N     0  -0.694   7.4144  28.2610  10.6737
 10I  N07  N  NH1   0  -0.767   8.7954  28.9596  12.5038
 10I  N09  N  NH1   0  -0.776  11.0189  28.7631  12.9975
 10I  O20  O  O     0  -0.503  10.2393  27.9659  11.0272
 10I  H1   H  HCH3  0   0.232   2.1844  30.8485  12.7133
 10I  H2   H  HCH3  0   0.221   2.9665  31.0773  11.1531
 10I  H3   H  HCH3  0   0.221   2.5387  29.4573  11.6947
 10I  H4   H  HCH2  0   0.225   4.2012  29.6528  13.5776
 10I  H5   H  HCH2  0   0.222   4.6200  31.2673  13.0369
 10I  H6   H  HCH2  0   0.209   5.3694  30.3080  10.8325
 10I  H7   H  HCH2  0   0.228   4.9803  28.7031  11.4190
 10I  H8   H  HCH2  0   0.244  13.6821  31.4998  12.3865
 10I  H9   H  HCH2  0   0.235  12.0394  31.1151  12.8346
 10I  H10  H  HCH3  0   0.231  12.0874  32.1157  10.5744
 10I  H11  H  HCH3  0   0.226  13.2147  30.8819  10.0148
 10I  H12  H  HCH3  0   0.228  11.5640  30.4391  10.4364
 10I  H13  H  HCR6  0   0.246  15.3190  29.8272  11.8853
 10I  H14  H  HCR6  0   0.250  16.0617  27.4864  12.1428
 10I  H15  H  HCR6  0   0.246  14.4445  25.7456  12.8035
 10I  H16  H  HCH2  0   0.243  10.8872  26.0604  12.8484
 10I  H17  H  HCH2  0   0.243  12.2665  25.0410  13.1499
 10I  H18  H  HCH3  0   0.230  10.9044  25.2839  15.2059
 10I  H19  H  HCH3  0   0.224  12.5003  25.9897  15.4554
 10I  H20  H  HCH3  0   0.225  11.1078  27.0328  15.1729
 10I  H21  H  HNH1  0   0.382   6.8630  30.3613  12.9463
 10I  H22  H  H     0   0.343   8.2398  27.7482  10.3970
 10I  H23  H  HNH1  0   0.411   8.7208  29.3379  13.4371
 10I  H24  H  HNH1  0   0.406  10.8257  29.3411  13.8018

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
 10I  C13  C12  single    1.528  0.020  1.528
 10I  N06  C05  double    1.272  0.020  1.272
 10I  O20  C08  double    1.220  0.020  1.220
 10I  C12  C11  single    1.505  0.020  1.505
 10I  C05  N04  single    1.369  0.020  1.369
 10I  C05  N07  single    1.401  0.020  1.401
 10I  C03  N04  single    1.446  0.020  1.446
 10I  C03  C02  single    1.521  0.020  1.521
 10I  C14  C11  aromatic  1.393  0.020  1.393
 10I  C14  C15  aromatic  1.385  0.020  1.385
 10I  C08  N07  single    1.376  0.020  1.376
 10I  C08  N09  single    1.358  0.020  1.358
 10I  C11  C10  aromatic  1.398  0.020  1.398
 10I  C15  C16  aromatic  1.387  0.020  1.387
 10I  C01  C02  single    1.522  0.020  1.522
 10I  C10  N09  single    1.419  0.020  1.419
 10I  C10  C17  aromatic  1.399  0.020  1.399
 10I  C16  C17  aromatic  1.391  0.020  1.391
 10I  C17  C18  single    1.505  0.020  1.505
 10I  C18  C19  single    1.528  0.020  1.528
 10I  C01  H1   single    0.970  0.020  1.090
 10I  C01  H2   single    0.970  0.020  1.090
 10I  C01  H3   single    0.970  0.020  1.090
 10I  C02  H4   single    0.970  0.020  1.090
 10I  C02  H5   single    0.970  0.020  1.090
 10I  C03  H6   single    0.970  0.020  1.090
 10I  C03  H7   single    0.970  0.020  1.090
 10I  C12  H8   single    0.970  0.020  1.090
 10I  C12  H9   single    0.970  0.020  1.090
 10I  C13  H10  single    0.970  0.020  1.090
 10I  C13  H11  single    0.970  0.020  1.090
 10I  C13  H12  single    0.970  0.020  1.090
 10I  C14  H13  single    0.930  0.020  1.080
 10I  C15  H14  single    0.930  0.020  1.080
 10I  C16  H15  single    0.930  0.020  1.080
 10I  C18  H16  single    0.970  0.020  1.090
 10I  C18  H17  single    0.970  0.020  1.090
 10I  C19  H18  single    0.970  0.020  1.090
 10I  C19  H19  single    0.970  0.020  1.090
 10I  C19  H20  single    0.970  0.020  1.090
 10I  N04  H21  single    0.890  0.020  1.040
 10I  N06  H22  single    0.890  0.020  1.040
 10I  N07  H23  single    0.860  0.020  1.020
 10I  N09  H24  single    0.860  0.020  1.020

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
 10I  H3   C01  H2   107.58  3.000
 10I  H3   C01  H1   107.64  3.000
 10I  H2   C01  H1   107.62  3.000
 10I  H3   C01  C02  111.25  3.000
 10I  H2   C01  C02  111.31  3.000
 10I  H1   C01  C02  111.26  3.000
 10I  H5   C02  H4   106.57  3.000
 10I  H5   C02  C03  109.70  3.000
 10I  H4   C02  C03  109.25  3.000
 10I  H5   C02  C01  109.57  3.000
 10I  H4   C02  C01  110.06  3.000
 10I  C03  C02  C01  111.57  3.000
 10I  H7   C03  H6   106.41  3.000
 10I  H7   C03  N04  108.53  3.000
 10I  H6   C03  N04  111.61  3.000
 10I  H7   C03  C02  109.62  3.000
 10I  H6   C03  C02  109.69  3.000
 10I  N04  C03  C02  110.87  3.000
 10I  N07  C05  N06  127.31  3.000
 10I  N07  C05  N04  111.24  3.000
 10I  N06  C05  N04  121.42  3.000
 10I  O20  C08  N09  122.74  3.000
 10I  N09  C08  N07  113.47  3.000
 10I  O20  C08  N07  123.79  3.000
 10I  N09  C10  C17  119.31  3.000
 10I  C17  C10  C11  121.47  3.000
 10I  N09  C10  C11  119.19  3.000
 10I  C14  C11  C12  119.40  3.000
 10I  C14  C11  C10  118.51  3.000
 10I  C12  C11  C10  122.05  3.000
 10I  H9   C12  H8   106.22  3.000
 10I  H9   C12  C13  109.42  3.000
 10I  H8   C12  C13  109.09  3.000
 10I  H9   C12  C11  111.07  3.000
 10I  H8   C12  C11  108.84  3.000
 10I  C13  C12  C11  112.01  3.000
 10I  H12  C13  H11  107.66  3.000
 10I  H12  C13  H10  107.81  3.000
 10I  H11  C13  H10  107.81  3.000
 10I  H12  C13  C12  111.68  3.000
 10I  H11  C13  C12  110.95  3.000
 10I  H10  C13  C12  110.77  3.000
 10I  H13  C14  C15  120.00  3.000
 10I  H13  C14  C11  119.17  3.000
 10I  C15  C14  C11  120.83  3.000
 10I  H14  C15  C16  120.05  3.000
 10I  H14  C15  C14  120.10  3.000
 10I  C16  C15  C14  119.85  3.000
 10I  H15  C16  C17  119.23  3.000
 10I  H15  C16  C15  119.73  3.000
 10I  C17  C16  C15  121.04  3.000
 10I  C18  C17  C16  119.61  3.000
 10I  C18  C17  C10  122.05  3.000
 10I  C16  C17  C10  118.29  3.000
 10I  H17  C18  H16  105.86  3.000
 10I  H17  C18  C19  108.99  3.000
 10I  H16  C18  C19  109.69  3.000
 10I  H17  C18  C17  108.48  3.000
 10I  H16  C18  C17  111.09  3.000
 10I  C19  C18  C17  112.48  3.000
 10I  H20  C19  H19  107.87  3.000
 10I  H20  C19  H18  107.72  3.000
 10I  H19  C19  H18  107.85  3.000
 10I  H20  C19  C18  111.57  3.000
 10I  H19  C19  C18  111.00  3.000
 10I  H18  C19  C18  110.67  3.000
 10I  H21  N04  C05  116.43  3.000
 10I  H21  N04  C03  114.54  3.000
 10I  C05  N04  C03  119.95  3.000
 10I  H22  N06  C05  111.15  3.000
 10I  H23  N07  C08  117.44  3.000
 10I  H23  N07  C05  116.40  3.000
 10I  C08  N07  C05  126.13  3.000
 10I  H24  N09  C10  117.55  3.000
 10I  H24  N09  C08  119.53  3.000
 10I  C10  N09  C08  122.11  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
 10I  CONST_01  C15  C14  C11  C10     0.00   0.0  0
 10I  CONST_02  C15  C16  C17  C10     0.00   0.0  0
 10I  CONST_03  C16  C15  C14  C11     0.00   0.0  0
 10I  CONST_04  C16  C17  C10  C11     0.00   0.0  0
 10I  CONST_05  C17  C10  C11  C14     0.00   0.0  0
 10I  CONST_06  C17  C16  C15  C14     0.00   0.0  0
 10I  CONST_07  C18  C17  C10  C11   180.00   0.0  0
 10I  CONST_08  C15  C14  C11  C12   180.00   0.0  0
 10I  CONST_09  C17  C10  C11  C12   180.00   0.0  0
 10I  CONST_10  N09  C10  C11  C14   180.00   0.0  0
 10I  CONST_11  C18  C17  C16  C15   180.00   0.0  0
 10I  CONST_12  N09  C10  C17  C16   180.00   0.0  0
 10I  CONST_13  H13  C14  C11  C10   180.00   0.0  0
 10I  CONST_14  H15  C16  C17  C10   180.00   0.0  0
 10I  CONST_15  H14  C15  C14  C11   180.00   0.0  0
 10I  CONST_16  H15  C16  C15  C14   180.00   0.0  0
 10I  CONST_17  H13  C14  C15  C16   180.00   0.0  0
 10I  CONST_18  H14  C15  C16  C17   180.00   0.0  0
 10I  CONST_23  O20  C08  N09  C10     0.00   0.0  0
 10I  CONST_24  N07  C08  N09  C10   180.00   0.0  0
 10I  CONST_25  O20  C08  N07  C05     0.00   0.0  0
 10I  CONST_26  N06  C05  N04  C03     0.00   0.0  0
 10I  CONST_27  N07  C05  N04  C03   180.00   0.0  0
 10I  CONST_28  N09  C08  N07  C05   180.00   0.0  0
 10I  CONST_29  N06  C05  N07  C08     0.00   0.0  0
 10I  CONST_30  N04  C05  N07  C08   180.00   0.0  0
 10I  CONST_31  H23  N07  C08  O20   180.00   0.0  0
 10I  CONST_32  H24  N09  C08  O20   180.00   0.0  0
 10I  CONST_33  H22  N06  C05  N04   180.00   0.0  0
 10I  CONST_34  H23  N07  C05  N04     0.00   0.0  0
 10I  CONST_36  H23  N07  C05  N06   180.00   0.0  0
 10I  CONST_37  H22  N06  C05  N07     0.00   0.0  0
 10I  CONST_39  H24  N09  C08  N07     0.00   0.0  0
 10I  CONST_40  H23  N07  C08  N09     0.00   0.0  0
 10I  Var_01    C13  C12  C11  C10   -88.27  30.0  1
 10I  Var_02    C19  C18  C17  C10   -76.68  30.0  2
 10I  Var_03    C14  C11  C12  C13    89.50  30.0  2
 10I  Var_04    C19  C18  C17  C16   100.80  30.0  2
 10I  Var_05    H8   C12  C11  C10   151.02  30.0  1
 10I  Var_06    H9   C12  C11  C10    34.42  30.0  1
 10I  Var_07    H16  C18  C17  C10    46.72  30.0  2
 10I  Var_08    H17  C18  C17  C10   162.68  30.0  2
 10I  Var_09    H8   C12  C11  C14   -31.21  30.0  1
 10I  Var_10    H9   C12  C11  C14  -147.81  30.0  1
 10I  Var_11    H16  C18  C17  C16  -135.80  30.0  2
 10I  Var_12    H17  C18  C17  C16   -19.84  30.0  2
 10I  Var_13    H10  C13  C12  C11   179.66  30.0  3
 10I  Var_14    H11  C13  C12  C11   -60.64  30.0  3
 10I  Var_15    H12  C13  C12  C11    59.48  30.0  3
 10I  Var_16    H18  C19  C18  C17  -178.56  30.0  3
 10I  Var_17    H19  C19  C18  C17   -58.84  30.0  3
 10I  Var_18    H20  C19  C18  C17    61.51  30.0  3
 10I  Var_19    N04  C03  C02  C01  -179.88  30.0  1
 10I  Var_20    C05  N04  C03  C02   171.20  30.0  3
 10I  Var_21    H6   C03  C02  C01    56.40  30.0  1
 10I  Var_22    H7   C03  C02  C01   -60.09  30.0  1
 10I  Var_23    H21  N04  C03  C02   -42.92  30.0  3
 10I  Var_24    H1   C01  C02  C03   179.86  30.0  3
 10I  Var_25    H2   C01  C02  C03   -60.11  30.0  3
 10I  Var_26    H3   C01  C02  C03    59.85  30.0  3
 10I  Var_27    H6   C03  N04  C05   -66.19  30.0  2
 10I  Var_28    H7   C03  N04  C05    50.76  30.0  2
 10I  Var_29    H4   C02  C03  N04   -57.96  30.0  3
 10I  Var_30    H5   C02  C03  N04    58.52  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
 10I  plan-1  C10  0.020
 10I  plan-1  C11  0.020
 10I  plan-1  C12  0.020
 10I  plan-1  C14  0.020
 10I  plan-1  C15  0.020
 10I  plan-1  C16  0.020
 10I  plan-1  C17  0.020
 10I  plan-1  C18  0.020
 10I  plan-1  N09  0.020
 10I  plan-1  H13  0.020
 10I  plan-1  H14  0.020
 10I  plan-1  H15  0.020
 10I  plan-2  C03  0.020
 10I  plan-2  C05  0.020
 10I  plan-2  C08  0.020
 10I  plan-2  C10  0.020
 10I  plan-2  N04  0.020
 10I  plan-2  N06  0.020
 10I  plan-2  N07  0.020
 10I  plan-2  N09  0.020
 10I  plan-2  O20  0.020
 10I  plan-2  H21  0.020
 10I  plan-2  H22  0.020
 10I  plan-2  H23  0.020
 10I  plan-2  H24  0.020

