# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 14:42:58 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=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
 FD7  FD7  N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea  ligand  41  19  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FD7
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
 FD7  C10  C  CR6   0   0.202   1.8842  -0.0916   0.2705
 FD7  C12  C  C     0   0.722  -0.4716  -0.1301  -0.3461
 FD7  C14  C  C     0   0.605  -2.9491  -0.1569  -0.4717
 FD7  C16  C  CH2   0  -0.293  -5.3069   0.5150  -0.3788
 FD7  C17  C  CH3   0  -0.685  -6.2242   1.3362   0.5071
 FD7  C01  C  CH3   0  -0.656   1.6727   3.1508   0.4917
 FD7  C02  C  CH2   0  -0.504   1.8486   2.2454  -0.7262
 FD7  C03  C  CR6   0   0.135   2.5438   0.9550  -0.3834
 FD7  C04  C  CR16  0  -0.358   3.8987   0.8086  -0.6654
 FD7  C05  C  CR16  0  -0.218   4.5873  -0.3349  -0.2896
 FD7  C06  C  CR16  0  -0.354   3.9229  -1.3523   0.3749
 FD7  C07  C  CR6   0   0.132   2.5632  -1.2509   0.6581
 FD7  C08  C  CH2   0  -0.493   1.8549  -2.3952   1.3319
 FD7  C09  C  CH3   0  -0.659   1.2382  -3.3643   0.3245
 FD7  N11  N  NH1   0  -0.781   0.5080   0.0380   0.5858
 FD7  N13  N  NH1   0  -0.759  -1.7321   0.0575   0.1775
 FD7  N15  N  NH1   0  -0.660  -3.9464   0.5784   0.1114
 FD7  N18  N  N     0  -0.670  -3.0561  -0.9950  -1.4230
 FD7  O19  O  O     0  -0.492  -0.2375  -0.3862  -1.5102
 FD7  H1   H  HCH2  0   0.239  -5.6320  -0.5280  -0.3749
 FD7  H2   H  HCH2  0   0.228  -5.3794   0.8671  -1.4149
 FD7  H3   H  HCH3  0   0.234  -6.2110   0.9713   1.5341
 FD7  H4   H  HCH3  0   0.231  -5.9325   2.3877   0.5140
 FD7  H5   H  HCH3  0   0.242  -7.2481   1.2804   0.1402
 FD7  H6   H  HCH3  0   0.231   1.1783   4.0815   0.2116
 FD7  H7   H  HCH3  0   0.223   1.0669   2.6715   1.2606
 FD7  H8   H  HCH3  0   0.224   2.6373   3.4047   0.9326
 FD7  H9   H  HCH2  0   0.244   0.8794   2.0565  -1.1886
 FD7  H10  H  HCH2  0   0.243   2.4439   2.7711  -1.4756
 FD7  H11  H  HCR6  0   0.247   4.4212   1.6086  -1.1763
 FD7  H12  H  HCR6  0   0.252   5.6431  -0.4293  -0.5092
 FD7  H13  H  HCR6  0   0.247   4.4619  -2.2426   0.6773
 FD7  H14  H  HCH2  0   0.244   2.5681  -2.9343   1.9591
 FD7  H15  H  HCH2  0   0.232   1.0777  -2.0262   2.0024
 FD7  H16  H  HCH3  0   0.229   0.5380  -2.8605  -0.3418
 FD7  H17  H  HCH3  0   0.226   2.0081  -3.8265  -0.2944
 FD7  H18  H  HCH3  0   0.232   0.6986  -4.1617   0.8362
 FD7  H19  H  HNH1  0   0.401   0.2581   0.1200   1.5594
 FD7  H20  H  HNH1  0   0.407  -1.7968   0.4020   1.1232
 FD7  H21  H  HNH1  0   0.388  -3.6696   1.4683   0.4989
 FD7  H22  H  H     0   0.340  -3.9877  -0.9755  -1.8212

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
 FD7  C01  C02  single    1.528  0.020  1.528
 FD7  C02  C03  single    1.505  0.020  1.505
 FD7  N11  C10  single    1.418  0.020  1.418
 FD7  N11  C12  single    1.363  0.020  1.363
 FD7  C03  C10  aromatic  1.399  0.020  1.399
 FD7  C03  C04  aromatic  1.392  0.020  1.392
 FD7  C17  C16  single    1.517  0.020  1.517
 FD7  C10  C07  aromatic  1.398  0.020  1.398
 FD7  C04  C05  aromatic  1.387  0.020  1.387
 FD7  N13  C12  single    1.378  0.020  1.378
 FD7  N13  C14  single    1.396  0.020  1.396
 FD7  N15  C16  single    1.447  0.020  1.447
 FD7  N15  C14  single    1.369  0.020  1.369
 FD7  C07  C08  single    1.505  0.020  1.505
 FD7  C07  C06  aromatic  1.393  0.020  1.393
 FD7  C12  O19  double    1.215  0.020  1.215
 FD7  C05  C06  aromatic  1.385  0.020  1.385
 FD7  C08  C09  single    1.528  0.020  1.528
 FD7  C14  N18  double    1.272  0.020  1.272
 FD7  C16  H1   single    0.970  0.020  1.090
 FD7  C16  H2   single    0.970  0.020  1.090
 FD7  C17  H3   single    0.970  0.020  1.090
 FD7  C17  H4   single    0.970  0.020  1.090
 FD7  C17  H5   single    0.970  0.020  1.090
 FD7  C01  H6   single    0.970  0.020  1.090
 FD7  C01  H7   single    0.970  0.020  1.090
 FD7  C01  H8   single    0.970  0.020  1.090
 FD7  C02  H9   single    0.970  0.020  1.090
 FD7  C02  H10  single    0.970  0.020  1.090
 FD7  C04  H11  single    0.930  0.020  1.080
 FD7  C05  H12  single    0.930  0.020  1.080
 FD7  C06  H13  single    0.930  0.020  1.080
 FD7  C08  H14  single    0.970  0.020  1.090
 FD7  C08  H15  single    0.970  0.020  1.090
 FD7  C09  H16  single    0.970  0.020  1.090
 FD7  C09  H17  single    0.970  0.020  1.090
 FD7  C09  H18  single    0.970  0.020  1.090
 FD7  N11  H19  single    0.860  0.020  1.020
 FD7  N13  H20  single    0.860  0.020  1.020
 FD7  N15  H21  single    0.890  0.020  1.040
 FD7  N18  H22  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
 FD7  N11  C10  C07  119.04  3.000
 FD7  C07  C10  C03  121.39  3.000
 FD7  N11  C10  C03  119.54  3.000
 FD7  O19  C12  N13  124.70  3.000
 FD7  O19  C12  N11  122.88  3.000
 FD7  N13  C12  N11  112.40  3.000
 FD7  N18  C14  N15  127.65  3.000
 FD7  N18  C14  N13  121.48  3.000
 FD7  N15  C14  N13  110.76  3.000
 FD7  H2   C16  H1   106.87  3.000
 FD7  H2   C16  N15  111.60  3.000
 FD7  H1   C16  N15  108.68  3.000
 FD7  H2   C16  C17  109.75  3.000
 FD7  H1   C16  C17  109.56  3.000
 FD7  N15  C16  C17  110.30  3.000
 FD7  H5   C17  H4   107.63  3.000
 FD7  H5   C17  H3   108.16  3.000
 FD7  H4   C17  H3   108.26  3.000
 FD7  H5   C17  C16  110.13  3.000
 FD7  H4   C17  C16  111.33  3.000
 FD7  H3   C17  C16  111.20  3.000
 FD7  H8   C01  H7   107.99  3.000
 FD7  H8   C01  H6   107.83  3.000
 FD7  H7   C01  H6   107.73  3.000
 FD7  H8   C01  C02  111.01  3.000
 FD7  H7   C01  C02  111.46  3.000
 FD7  H6   C01  C02  110.68  3.000
 FD7  H10  C02  H9   106.08  3.000
 FD7  H10  C02  C03  108.49  3.000
 FD7  H9   C02  C03  111.01  3.000
 FD7  H10  C02  C01  108.94  3.000
 FD7  H9   C02  C01  109.78  3.000
 FD7  C03  C02  C01  112.31  3.000
 FD7  C04  C03  C02  119.58  3.000
 FD7  C04  C03  C10  118.35  3.000
 FD7  C02  C03  C10  122.00  3.000
 FD7  H11  C04  C05  119.81  3.000
 FD7  H11  C04  C03  119.16  3.000
 FD7  C05  C04  C03  121.02  3.000
 FD7  H12  C05  C06  120.08  3.000
 FD7  H12  C05  C04  120.08  3.000
 FD7  C06  C05  C04  119.84  3.000
 FD7  H13  C06  C07  119.26  3.000
 FD7  H13  C06  C05  119.91  3.000
 FD7  C07  C06  C05  120.83  3.000
 FD7  C08  C07  C06  119.68  3.000
 FD7  C06  C07  C10  118.56  3.000
 FD7  C08  C07  C10  121.73  3.000
 FD7  H15  C08  H14  106.22  3.000
 FD7  H15  C08  C09  109.41  3.000
 FD7  H14  C08  C09  109.22  3.000
 FD7  H15  C08  C07  110.69  3.000
 FD7  H14  C08  C07  108.97  3.000
 FD7  C09  C08  C07  112.15  3.000
 FD7  H18  C09  H17  107.81  3.000
 FD7  H18  C09  H16  107.88  3.000
 FD7  H17  C09  H16  107.61  3.000
 FD7  H18  C09  C08  110.74  3.000
 FD7  H17  C09  C08  110.98  3.000
 FD7  H16  C09  C08  111.66  3.000
 FD7  H19  N11  C12  119.48  3.000
 FD7  H19  N11  C10  117.56  3.000
 FD7  C12  N11  C10  122.31  3.000
 FD7  H20  N13  C14  115.63  3.000
 FD7  H20  N13  C12  117.49  3.000
 FD7  C14  N13  C12  126.87  3.000
 FD7  H21  N15  C16  115.24  3.000
 FD7  H21  N15  C14  115.92  3.000
 FD7  C16  N15  C14  121.11  3.000
 FD7  H22  N18  C14  111.01  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
 FD7  CONST_01  C05  C04  C03  C10    0.00   0.0  0
 FD7  CONST_02  C05  C06  C07  C10    0.00   0.0  0
 FD7  CONST_03  C06  C07  C10  C03    0.00   0.0  0
 FD7  CONST_04  C06  C05  C04  C03    0.00   0.0  0
 FD7  CONST_05  C07  C10  C03  C04    0.00   0.0  0
 FD7  CONST_06  C07  C06  C05  C04    0.00   0.0  0
 FD7  CONST_07  C07  C10  C03  C02  180.00   0.0  0
 FD7  CONST_08  C05  C04  C03  C02  180.00   0.0  0
 FD7  CONST_09  C08  C07  C10  C03  180.00   0.0  0
 FD7  CONST_10  N11  C10  C03  C04  180.00   0.0  0
 FD7  CONST_11  C08  C07  C06  C05  180.00   0.0  0
 FD7  CONST_12  N11  C10  C07  C06  180.00   0.0  0
 FD7  CONST_13  H11  C04  C03  C10  180.00   0.0  0
 FD7  CONST_14  H13  C06  C07  C10  180.00   0.0  0
 FD7  CONST_15  H12  C05  C04  C03  180.00   0.0  0
 FD7  CONST_19  O19  C12  N11  C10    0.00   0.0  0
 FD7  CONST_20  N13  C12  N11  C10  180.00   0.0  0
 FD7  CONST_21  O19  C12  N13  C14    0.00   0.0  0
 FD7  CONST_24  N11  C12  N13  C14  180.00   0.0  0
 FD7  CONST_25  N13  C14  N15  C16  180.00   0.0  0
 FD7  CONST_26  N18  C14  N15  C16    0.00   0.0  0
 FD7  CONST_27  H20  N13  C12  O19  180.00   0.0  0
 FD7  CONST_29  H22  N18  C14  N13  180.00   0.0  0
 FD7  Var_01    C01  C02  C03  C10   76.39  30.0  3
 FD7  Var_02    C09  C08  C07  C10   86.28  30.0  2
 FD7  Var_03    H6   C01  C02  C03  179.30  30.0  3
 FD7  Var_04    H16  C09  C08  C07  -57.55  30.0  3
 FD7  Var_05    C17  C16  N15  C14  175.59  30.0  3
 FD7  Var_06    H3   C17  C16  N15  -59.69  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
 FD7  plan-1  C10  0.020
 FD7  plan-1  C02  0.020
 FD7  plan-1  C03  0.020
 FD7  plan-1  C04  0.020
 FD7  plan-1  C05  0.020
 FD7  plan-1  C06  0.020
 FD7  plan-1  C07  0.020
 FD7  plan-1  C08  0.020
 FD7  plan-1  N11  0.020
 FD7  plan-1  H11  0.020
 FD7  plan-1  H12  0.020
 FD7  plan-1  H13  0.020
 FD7  plan-2  C10  0.020
 FD7  plan-2  C12  0.020
 FD7  plan-2  C14  0.020
 FD7  plan-2  C16  0.020
 FD7  plan-2  N11  0.020
 FD7  plan-2  N13  0.020
 FD7  plan-2  N15  0.020
 FD7  plan-2  N18  0.020
 FD7  plan-2  O19  0.020
 FD7  plan-2  H19  0.020
 FD7  plan-2  H20  0.020
 FD7  plan-2  H21  0.020
 FD7  plan-2  H22  0.020

