# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 10:01:42 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carbamoyl]amino]ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CNC(=O)N(CC1CC1)Cc2ccc(N)cc2
#
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
 F0T  F0T  'ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carbamoyl]amino]ethanoate'  ligand  45  22  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_F0T
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
 F0T  O1   O  O     0  -0.447  -3.8065  -0.3374   1.0412
 F0T  C2   C  C     0   0.568  -3.7971   0.5228   0.1962
 F0T  O    O  O2    0  -0.453  -4.8149   1.3169  -0.0734
 F0T  C1   C  CH2   0  -0.181  -6.0313   1.1425   0.6763
 F0T  C    C  CH3   0  -0.687  -7.0386   2.1371   0.1546
 F0T  C3   C  CH2   0  -0.368  -2.6296   0.8208  -0.7129
 F0T  N    N  NH1   0  -0.703  -1.5003   0.0151  -0.3412
 F0T  C4   C  C     0   0.764  -0.3173   0.1694  -1.0012
 F0T  O2   O  O     0  -0.552  -0.1758   1.0437  -1.8530
 F0T  N1   N  NT    0  -0.483   0.6836  -0.6784  -0.6384
 F0T  C5   C  CH2   0  -0.354   0.6196  -1.5762   0.5014
 F0T  C6   C  CH1   0  -0.242   0.0105  -2.9239   0.1906
 F0T  C7   C  CH2   0  -0.508  -1.3917  -3.2777   0.6010
 F0T  C8   C  CH2   0  -0.486  -0.2206  -3.8956   1.3024
 F0T  C9   C  CH2   0  -0.407   1.9247  -0.6895  -1.3951
 F0T  C10  C  CR6   0   0.102   3.0645  -0.0095  -0.6833
 F0T  C11  C  CR16  0  -0.303   4.1725  -0.7271  -0.2473
 F0T  C12  C  CR16  0  -0.317   5.2232  -0.1123   0.4183
 F0T  C13  C  CR6   0   0.291   5.1964   1.2620   0.6727
 F0T  N2   N  NH2   0  -0.859   6.2581   1.8957   1.2843
 F0T  C14  C  CR16  0  -0.311   4.0794   1.9888   0.2366
 F0T  C15  C  CR16  0  -0.291   3.0405   1.3609  -0.4260
 F0T  H1   H  HCH2  0   0.240  -6.3907   0.1192   0.5536
 F0T  H2   H  HCH2  0   0.240  -5.8317   1.3071   1.7368
 F0T  H3   H  HCH3  0   0.241  -7.9693   2.0230   0.7097
 F0T  H4   H  HCH3  0   0.238  -6.6953   3.1631   0.2857
 F0T  H5   H  HCH3  0   0.237  -7.2565   1.9727  -0.9007
 F0T  H6   H  HCH2  0   0.275  -2.9563   0.6488  -1.7460
 F0T  H7   H  HCH2  0   0.285  -2.3894   1.8834  -0.6379
 F0T  H8   H  HNH1  0   0.407  -1.7152  -0.8735   0.0800
 F0T  H9   H  HCH2  0   0.270   1.6462  -1.7168   0.8485
 F0T  H10  H  HCH2  0   0.255   0.0976  -1.0994   1.3363
 F0T  H11  H  HCH1  0   0.263   0.3469  -3.3543  -0.7479
 F0T  H12  H  HCH2  0   0.241  -1.9736  -2.5579   1.1668
 F0T  H13  H  HCH2  0   0.259  -1.9816  -3.8907  -0.0679
 F0T  H14  H  HCH2  0   0.256  -0.0009  -4.9404   1.1261
 F0T  H15  H  HCH2  0   0.248  -0.0142  -3.5621   2.3127
 F0T  H16  H  HCH2  0   0.258   2.1965  -1.7294  -1.5995
 F0T  H17  H  HCH2  0   0.267   1.7434  -0.2242  -2.3621
 F0T  H18  H  HCR6  0   0.247   4.2225  -1.7952  -0.4294
 F0T  H19  H  HCR6  0   0.252   6.0699  -0.7033   0.7479
 F0T  H20  H  HNH2  0   0.377   6.0407   2.7651   1.7444
 F0T  H21  H  HNH2  0   0.377   6.8445   1.3094   1.8563
 F0T  H22  H  HCR6  0   0.252   4.0324   3.0563   0.4199
 F0T  H23  H  HCR6  0   0.246   2.1930   1.9511  -0.7545

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
 F0T  N2   C13  single    1.379  0.020  1.379
 F0T  C13  C14  aromatic  1.402  0.020  1.402
 F0T  C13  C12  aromatic  1.398  0.020  1.398
 F0T  C14  C15  aromatic  1.383  0.020  1.383
 F0T  C12  C11  aromatic  1.387  0.020  1.387
 F0T  C15  C10  aromatic  1.395  0.020  1.395
 F0T  C11  C10  aromatic  1.390  0.020  1.390
 F0T  C10  C9   single    1.506  0.020  1.506
 F0T  C9   N1   single    1.454  0.020  1.454
 F0T  O2   C4   double    1.229  0.020  1.229
 F0T  N1   C4   single    1.361  0.020  1.361
 F0T  N1   C5   single    1.452  0.020  1.452
 F0T  C4   N    single    1.363  0.020  1.363
 F0T  C1   C    single    1.509  0.020  1.509
 F0T  C1   O    single    1.440  0.020  1.440
 F0T  O1   C2   double    1.206  0.020  1.206
 F0T  O    C2   single    1.319  0.020  1.319
 F0T  C5   C6   single    1.511  0.020  1.511
 F0T  C2   C3   single    1.509  0.020  1.509
 F0T  C6   C8   single    1.495  0.020  1.495
 F0T  C6   C7   single    1.503  0.020  1.503
 F0T  N    C3   single    1.436  0.020  1.436
 F0T  C8   C7   single    1.498  0.020  1.498
 F0T  C1   H1   single    0.970  0.020  1.090
 F0T  C1   H2   single    0.970  0.020  1.090
 F0T  C    H3   single    0.970  0.020  1.090
 F0T  C    H4   single    0.970  0.020  1.090
 F0T  C    H5   single    0.970  0.020  1.090
 F0T  C3   H6   single    0.970  0.020  1.090
 F0T  C3   H7   single    0.970  0.020  1.090
 F0T  N    H8   single    0.890  0.020  1.040
 F0T  C5   H9   single    0.970  0.020  1.090
 F0T  C5   H10  single    0.970  0.020  1.090
 F0T  C6   H11  single    0.970  0.020  1.090
 F0T  C7   H12  single    0.970  0.020  1.090
 F0T  C7   H13  single    0.970  0.020  1.090
 F0T  C8   H14  single    0.970  0.020  1.090
 F0T  C8   H15  single    0.970  0.020  1.090
 F0T  C9   H16  single    0.970  0.020  1.090
 F0T  C9   H17  single    0.970  0.020  1.090
 F0T  C11  H18  single    0.930  0.020  1.080
 F0T  C12  H19  single    0.930  0.020  1.080
 F0T  N2   H20  single    0.890  0.020  1.040
 F0T  N2   H21  single    0.890  0.020  1.040
 F0T  C14  H22  single    0.930  0.020  1.080
 F0T  C15  H23  single    0.930  0.020  1.080

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
 F0T  C3   C2   O    110.79  3.000
 F0T  C3   C2   O1   124.67  3.000
 F0T  O    C2   O1   124.53  3.000
 F0T  C1   O    C2   118.21  3.000
 F0T  H2   C1   H1   108.11  3.000
 F0T  H2   C1   C    111.02  3.000
 F0T  H1   C1   C    111.06  3.000
 F0T  H2   C1   O    109.46  3.000
 F0T  H1   C1   O    109.47  3.000
 F0T  C    C1   O    107.71  3.000
 F0T  H5   C    H4   108.75  3.000
 F0T  H5   C    H3   107.86  3.000
 F0T  H4   C    H3   107.84  3.000
 F0T  H5   C    C1   111.64  3.000
 F0T  H4   C    C1   111.64  3.000
 F0T  H3   C    C1   108.97  3.000
 F0T  H7   C3   H6   106.43  3.000
 F0T  H7   C3   N    110.80  3.000
 F0T  H6   C3   N    112.95  3.000
 F0T  H7   C3   C2   108.72  3.000
 F0T  H6   C3   C2   107.81  3.000
 F0T  N    C3   C2   109.97  3.000
 F0T  H8   N    C4   119.19  3.000
 F0T  H8   N    C3   115.83  3.000
 F0T  C4   N    C3   119.57  3.000
 F0T  N1   C4   O2   122.92  3.000
 F0T  N1   C4   N    116.01  3.000
 F0T  O2   C4   N    121.06  3.000
 F0T  C9   N1   C5   116.19  3.000
 F0T  C5   N1   C4   124.19  3.000
 F0T  C9   N1   C4   119.60  3.000
 F0T  H10  C5   H9   105.18  3.000
 F0T  H10  C5   C6   110.69  3.000
 F0T  H9   C5   C6   109.22  3.000
 F0T  H10  C5   N1   110.51  3.000
 F0T  H9   C5   N1   106.70  3.000
 F0T  C6   C5   N1   114.06  3.000
 F0T  H11  C6   C8   115.67  3.000
 F0T  H11  C6   C7   115.57  3.000
 F0T  C8   C6   C7    59.98  3.000
 F0T  H11  C6   C5   113.97  3.000
 F0T  C7   C6   C5   121.99  3.000
 F0T  C8   C6   C5   119.29  3.000
 F0T  H13  C7   H12  113.95  3.000
 F0T  H13  C7   C8   118.80  3.000
 F0T  H12  C7   C8   116.66  3.000
 F0T  H13  C7   C6   118.23  3.000
 F0T  H12  C7   C6   119.11  3.000
 F0T  C8   C7   C6    59.72  3.000
 F0T  H15  C8   H14  114.23  3.000
 F0T  H15  C8   C7   117.28  3.000
 F0T  H14  C8   C7   118.72  3.000
 F0T  H15  C8   C6   117.64  3.000
 F0T  H14  C8   C6   118.37  3.000
 F0T  C7   C8   C6    60.30  3.000
 F0T  H17  C9   H16  106.37  3.000
 F0T  H17  C9   C10  110.67  3.000
 F0T  H16  C9   C10  109.23  3.000
 F0T  H17  C9   N1   108.48  3.000
 F0T  H16  C9   N1   108.46  3.000
 F0T  C10  C9   N1   113.37  3.000
 F0T  C15  C10  C11  117.59  3.000
 F0T  C11  C10  C9   121.22  3.000
 F0T  C15  C10  C9   121.19  3.000
 F0T  H18  C11  C12  118.82  3.000
 F0T  H18  C11  C10  119.50  3.000
 F0T  C12  C11  C10  121.69  3.000
 F0T  H19  C12  C13  119.72  3.000
 F0T  H19  C12  C11  119.72  3.000
 F0T  C13  C12  C11  120.56  3.000
 F0T  C14  C13  N2   120.86  3.000
 F0T  C14  C13  C12  117.92  3.000
 F0T  N2   C13  C12  121.17  3.000
 F0T  H21  N2   H20  111.62  3.000
 F0T  H21  N2   C13  115.63  3.000
 F0T  H20  N2   C13  115.65  3.000
 F0T  H22  C14  C15  119.70  3.000
 F0T  H22  C14  C13  119.49  3.000
 F0T  C15  C14  C13  120.80  3.000
 F0T  H23  C15  C14  119.04  3.000
 F0T  H23  C15  C10  119.52  3.000
 F0T  C14  C15  C10  121.44  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
 F0T  CONST_01  C13  C14  C15  C10     0.00   0.0  0
 F0T  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 F0T  CONST_03  C14  C13  C12  C11     0.00   0.0  0
 F0T  CONST_04  C14  C15  C10  C11     0.00   0.0  0
 F0T  CONST_05  C15  C14  C13  C12     0.00   0.0  0
 F0T  CONST_06  C15  C10  C11  C12     0.00   0.0  0
 F0T  CONST_07  C14  C15  C10  C9    180.00   0.0  0
 F0T  CONST_08  C12  C11  C10  C9    180.00   0.0  0
 F0T  CONST_09  N2   C13  C12  C11   180.00   0.0  0
 F0T  CONST_10  C15  C14  C13  N2    180.00   0.0  0
 F0T  CONST_11  H22  C14  C15  C10   180.00   0.0  0
 F0T  CONST_12  H19  C12  C11  C10   180.00   0.0  0
 F0T  CONST_13  H23  C15  C10  C11   180.00   0.0  0
 F0T  CONST_14  H18  C11  C12  C13   180.00   0.0  0
 F0T  CONST_17  O2   C4   N    C3      0.00   0.0  0
 F0T  CONST_18  C9   N1   C4   O2      0.00   0.0  0
 F0T  CONST_19  C5   N1   C4   O2    180.00   0.0  0
 F0T  CONST_20  N1   C4   N    C3    180.00   0.0  0
 F0T  CONST_21  C9   N1   C4   N     180.00   0.0  0
 F0T  CONST_22  C5   N1   C4   N       0.00   0.0  0
 F0T  Var_01    C7   C8   C6   C5    112.17  30.0  1
 F0T  Var_02    H12  C7   C8   C6   -109.71  30.0  1
 F0T  Var_03    C15  C10  C9   N1    -65.66  30.0  3
 F0T  Var_04    C8   C6   C5   N1   -174.78  30.0  3
 F0T  Var_05    C10  C9   N1   C4    104.91  30.0  1
 F0T  Var_06    C6   C5   N1   C4     88.12  30.0  3
 F0T  Var_07    N    C3   C2   O1     -5.20  30.0  3
 F0T  Var_08    C    C1   O    C2   -178.48  30.0  1
 F0T  Var_09    C4   N    C3   C2   -177.20  30.0  1
 F0T  Var_10    C3   C2   O    C1    178.20  30.0  3
 F0T  Var_11    H3   C    C1   O    -179.97  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
 F0T  chir_01  C6  C5  C8  C7  both

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
 F0T  plan-1  C9   0.020
 F0T  plan-1  C10  0.020
 F0T  plan-1  C11  0.020
 F0T  plan-1  C12  0.020
 F0T  plan-1  C13  0.020
 F0T  plan-1  N2   0.020
 F0T  plan-1  C14  0.020
 F0T  plan-1  C15  0.020
 F0T  plan-1  H18  0.020
 F0T  plan-1  H19  0.020
 F0T  plan-1  H22  0.020
 F0T  plan-1  H23  0.020
 F0T  plan-2  C3   0.020
 F0T  plan-2  N    0.020
 F0T  plan-2  C4   0.020
 F0T  plan-2  O2   0.020
 F0T  plan-2  N1   0.020
 F0T  plan-2  C5   0.020
 F0T  plan-2  C9   0.020
 F0T  plan-2  H8   0.020
 F0T  plan-3  C13  0.020
 F0T  plan-3  N2   0.020
 F0T  plan-3  H20  0.020
 F0T  plan-3  H21  0.020
 F0T  plan-4  O1   0.020
 F0T  plan-4  C2   0.020
 F0T  plan-4  O    0.020
 F0T  plan-4  C3   0.020

