# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 00:44:29 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: ethyl 4-(aminomethyl)benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1ccc(CN)cc1
#
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
 78B  78B  'ethyl 4-(aminomethyl)benzoate'  ligand  26  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_78B
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
 78B  O1   O  O     0  -0.454   2.1857  -1.9022   0.3033
 78B  C1   C  C     0   0.597   1.7226  -0.7952   0.1550
 78B  O2   O  O2    0  -0.459   2.4610   0.2884  -0.0184
 78B  C    C  CH3   0  -0.688   4.4897   1.5085  -0.2512
 78B  C2   C  CH2   0  -0.178   3.8894   0.1414  -0.0328
 78B  C3   C  CR6   0  -0.102   0.2680  -0.5060   0.1474
 78B  C4   C  CR16  0  -0.253  -0.2426   0.7748  -0.0511
 78B  C5   C  CR16  0  -0.283  -1.6123   0.9920  -0.0531
 78B  C6   C  CR6   0   0.082  -2.5021  -0.0602   0.1390
 78B  C7   C  CH2   0  -0.328  -3.9946   0.1474   0.1646
 78B  N1   N  NH2   0  -0.797  -4.3985   1.4166  -0.4058
 78B  C8   C  CR16  0  -0.283  -1.9843  -1.3412   0.3313
 78B  C9   C  CR16  0  -0.244  -0.6204  -1.5640   0.3401
 78B  H1   H  HCH2  0   0.236   4.2230  -0.2853   0.9152
 78B  H2   H  HCH2  0   0.236   4.1798  -0.5444  -0.8311
 78B  H4   H  HCR6  0   0.259   0.4200   1.6152  -0.2062
 78B  H5   H  HCR6  0   0.256  -1.9956   1.9912  -0.2100
 78B  H6   H  HCH2  0   0.221  -4.4690  -0.7253  -0.3046
 78B  H7   H  HCH2  0   0.251  -4.3174   0.1284   1.2101
 78B  H8   H  HNH2  0   0.347  -4.2842   1.3918  -1.4113
 78B  H9   H  HNH2  0   0.359  -5.3868   1.5535  -0.2410
 78B  H11  H  HCR6  0   0.254  -2.6600  -2.1766   0.4732
 78B  H12  H  HCR6  0   0.259  -0.2430  -2.5665   0.4924
 78B  HA   H  HCH3  0   0.236   4.1740   1.9387  -1.2018
 78B  HB   H  HCH3  0   0.237   4.2224   2.1977   0.5498
 78B  HC   H  HCH3  0   0.240   5.5757   1.4221  -0.2687

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
 78B  N1  C7   single    1.449  0.020  1.449
 78B  C5  C4   aromatic  1.387  0.020  1.387
 78B  C5  C6   aromatic  1.391  0.020  1.391
 78B  C4  C3   aromatic  1.393  0.020  1.393
 78B  C7  C6   single    1.507  0.020  1.507
 78B  C6  C8   aromatic  1.395  0.020  1.395
 78B  O1  C1   double    1.209  0.020  1.209
 78B  C3  C1   single    1.483  0.020  1.483
 78B  C3  C9   aromatic  1.395  0.020  1.395
 78B  C1  O2   single    1.323  0.020  1.323
 78B  C8  C9   aromatic  1.382  0.020  1.382
 78B  O2  C2   single    1.436  0.020  1.436
 78B  C2  H1   single    0.970  0.020  1.090
 78B  C2  H2   single    0.970  0.020  1.090
 78B  C2  C    single    1.509  0.020  1.509
 78B  C4  H4   single    0.930  0.020  1.080
 78B  C5  H5   single    0.930  0.020  1.080
 78B  C7  H6   single    0.970  0.020  1.090
 78B  C7  H7   single    0.970  0.020  1.090
 78B  N1  H8   single    0.890  0.020  1.040
 78B  N1  H9   single    0.890  0.020  1.040
 78B  C8  H11  single    0.930  0.020  1.080
 78B  C9  H12  single    0.930  0.020  1.080
 78B  C   HA   single    0.970  0.020  1.090
 78B  C   HB   single    0.970  0.020  1.090
 78B  C   HC   single    0.970  0.020  1.090

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
 78B  C3   C1  O2  112.77  3.000
 78B  O2   C1  O1  123.53  3.000
 78B  C3   C1  O1  123.70  3.000
 78B  C2   O2  C1  118.22  3.000
 78B  HC   C   HB  107.84  3.000
 78B  HC   C   HA  107.82  3.000
 78B  HB   C   HA  108.68  3.000
 78B  HC   C   C2  109.08  3.000
 78B  HB   C   C2  111.64  3.000
 78B  HA   C   C2  111.63  3.000
 78B  H2   C2  H1  107.95  3.000
 78B  H2   C2  C   110.94  3.000
 78B  H1   C2  C   110.99  3.000
 78B  C    C2  O2  107.73  3.000
 78B  H2   C2  O2  109.64  3.000
 78B  H1   C2  O2  109.59  3.000
 78B  C9   C3  C4  118.92  3.000
 78B  C9   C3  C1  118.43  3.000
 78B  C4   C3  C1  122.65  3.000
 78B  H4   C4  C5  118.90  3.000
 78B  H4   C4  C3  120.69  3.000
 78B  C5   C4  C3  120.41  3.000
 78B  H5   C5  C6  119.48  3.000
 78B  H5   C5  C4  119.66  3.000
 78B  C6   C5  C4  120.86  3.000
 78B  C8   C6  C7  119.46  3.000
 78B  C8   C6  C5  118.43  3.000
 78B  C7   C6  C5  122.11  3.000
 78B  H7   C7  H6  105.48  3.000
 78B  H7   C7  N1  108.00  3.000
 78B  H6   C7  N1  114.04  3.000
 78B  H7   C7  C6  107.82  3.000
 78B  H6   C7  C6  108.12  3.000
 78B  N1   C7  C6  112.96  3.000
 78B  H9   N1  H8  106.00  3.000
 78B  H9   N1  C7  109.08  3.000
 78B  H8   N1  C7  109.76  3.000
 78B  H11  C8  C9  119.35  3.000
 78B  H11  C8  C6  119.63  3.000
 78B  C9   C8  C6  121.01  3.000
 78B  H12  C9  C8  119.64  3.000
 78B  H12  C9  C3  120.01  3.000
 78B  C8   C9  C3  120.36  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
 78B  CONST_01  C6   C5  C4  C3     0.00   0.0  0
 78B  CONST_02  C6   C8  C9  C3     0.00   0.0  0
 78B  CONST_03  C8   C6  C5  C4     0.00   0.0  0
 78B  CONST_04  C8   C9  C3  C4     0.00   0.0  0
 78B  CONST_05  C9   C3  C4  C5     0.00   0.0  0
 78B  CONST_06  C9   C8  C6  C5     0.00   0.0  0
 78B  CONST_07  C5   C4  C3  C1   180.00   0.0  0
 78B  CONST_08  C8   C9  C3  C1   180.00   0.0  0
 78B  CONST_09  C7   C6  C5  C4   180.00   0.0  0
 78B  CONST_10  C9   C8  C6  C7   180.00   0.0  0
 78B  CONST_11  H5   C5  C4  C3   180.00   0.0  0
 78B  CONST_12  H11  C8  C9  C3   180.00   0.0  0
 78B  CONST_13  H12  C9  C3  C4   180.00   0.0  0
 78B  CONST_14  H4   C4  C5  C6   180.00   0.0  0
 78B  Var_01    C4   C3  C1  O1  -178.72  30.0  2
 78B  Var_02    N1   C7  C6  C5    17.01  30.0  3
 78B  Var_03    C3   C1  O2  C2  -179.91  30.0  2
 78B  Var_04    H8   N1  C7  C6    72.26  30.0  3
 78B  Var_05    C    C2  O2  C1   179.69  30.0  3
 78B  Var_06    HA   C   C2  O2   -60.81  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
 78B  plan-1  C1   0.020
 78B  plan-1  C3   0.020
 78B  plan-1  C4   0.020
 78B  plan-1  C5   0.020
 78B  plan-1  C6   0.020
 78B  plan-1  C7   0.020
 78B  plan-1  C8   0.020
 78B  plan-1  C9   0.020
 78B  plan-1  H4   0.020
 78B  plan-1  H5   0.020
 78B  plan-1  H11  0.020
 78B  plan-1  H12  0.020
 78B  plan-2  O1   0.020
 78B  plan-2  C1   0.020
 78B  plan-2  O2   0.020
 78B  plan-2  C3   0.020

