# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 15:08:05 2021
#   Inital geometry file: a 65 line input string
#   Ligand name: 3-ethoxybenzene-1-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1cccc(c1)C(N)=N
#
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
 RD4  RD4  3-ethoxybenzene-1-carboximidamide  ligand  24  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RD4
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
 RD4  C4   C  CR16  0  -0.348  29.8033   9.4012  59.2644
 RD4  C5   C  CR6   0   0.409  29.0826   8.6863  60.2228
 RD4  C6   C  CR16  0  -0.435  29.2322   7.3041  60.3040
 RD4  N1   N  N     0  -0.650  30.5298   4.5194  58.4316
 RD4  C7   C  CH2   0  -0.191  27.5055   8.7371  62.0123
 RD4  C8   C  CH3   0  -0.681  26.7100   9.7740  62.7688
 RD4  N    N  NH2   0  -0.821  30.0191   4.6078  60.7314
 RD4  C1   C  CR6   0   0.073  30.0932   6.6384  59.4295
 RD4  O    O  O2    0  -0.472  28.2693   9.4057  61.0175
 RD4  C3   C  CR16  0  -0.227  30.6528   8.7328  58.4011
 RD4  C2   C  CR16  0  -0.310  30.8006   7.3539  58.4717
 RD4  H1   H  HCR6  0   0.264  29.6875  10.4761  59.2017
 RD4  H2   H  HCR6  0   0.280  28.6646   6.7313  61.0243
 RD4  H3   H  H     0   0.323  30.6384   3.5250  58.6147
 RD4  H4   H  HCH2  0   0.225  26.8359   8.0068  61.5456
 RD4  H5   H  HCH2  0   0.224  28.1653   8.1913  62.6950
 RD4  H6   H  HCH3  0   0.238  26.0962   9.2795  63.5211
 RD4  H7   H  HCH3  0   0.235  27.3619  10.4821  63.2802
 RD4  H8   H  HCH3  0   0.235  26.0455  10.3280  62.1060
 RD4  H9   H  HNH2  0   0.394  30.2123   5.1653  61.5475
 RD4  H10  H  HNH2  0   0.391  30.2431   3.6322  60.8496
 RD4  H11  H  HCR6  0   0.260  31.2074   9.2973  57.6629
 RD4  H12  H  HCR6  0   0.251  31.4657   6.8359  57.7949
 RD4  C    C  C     0   0.331  30.2496   5.1575  59.5020

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
 RD4  N1  C    double    1.277  0.020  1.277
 RD4  C3  C2   aromatic  1.389  0.020  1.389
 RD4  C3  C4   aromatic  1.383  0.020  1.383
 RD4  C2  C1   aromatic  1.389  0.020  1.389
 RD4  C4  C5   aromatic  1.396  0.020  1.396
 RD4  C1  C    single    1.491  0.020  1.491
 RD4  C1  C6   aromatic  1.396  0.020  1.396
 RD4  C   N    single    1.366  0.020  1.366
 RD4  C5  C6   aromatic  1.393  0.020  1.393
 RD4  C5  O    single    1.346  0.020  1.346
 RD4  O   C7   single    1.421  0.020  1.421
 RD4  C7  C8   single    1.510  0.020  1.510
 RD4  C4  H1   single    0.930  0.020  1.080
 RD4  C6  H2   single    0.930  0.020  1.080
 RD4  N1  H3   single    0.890  0.020  1.040
 RD4  C7  H4   single    0.970  0.020  1.090
 RD4  C7  H5   single    0.970  0.020  1.090
 RD4  C8  H6   single    0.970  0.020  1.090
 RD4  C8  H7   single    0.970  0.020  1.090
 RD4  C8  H8   single    0.970  0.020  1.090
 RD4  N   H9   single    0.890  0.020  1.040
 RD4  N   H10  single    0.890  0.020  1.040
 RD4  C3  H11  single    0.930  0.020  1.080
 RD4  C2  H12  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
 RD4  H1   C4  C3  120.61  3.000
 RD4  H1   C4  C5  119.52  3.000
 RD4  C3   C4  C5  119.87  3.000
 RD4  O    C5  C6  124.13  3.000
 RD4  O    C5  C4  116.34  3.000
 RD4  C6   C5  C4  119.53  3.000
 RD4  H2   C6  C1  119.23  3.000
 RD4  H2   C6  C5  120.55  3.000
 RD4  C1   C6  C5  120.19  3.000
 RD4  H3   N1  C   111.17  3.000
 RD4  H5   C7  H4  107.56  3.000
 RD4  H5   C7  O   110.30  3.000
 RD4  H4   C7  O   110.12  3.000
 RD4  H5   C7  C8  110.33  3.000
 RD4  H4   C7  C8  110.45  3.000
 RD4  O    C7  C8  108.10  3.000
 RD4  H8   C8  H7  108.65  3.000
 RD4  H8   C8  H6  107.89  3.000
 RD4  H7   C8  H6  107.93  3.000
 RD4  H8   C8  C7  111.44  3.000
 RD4  H7   C8  C7  111.48  3.000
 RD4  H6   C8  C7  109.33  3.000
 RD4  H10  N   H9  113.47  3.000
 RD4  H10  N   C   117.23  3.000
 RD4  H9   N   C   118.30  3.000
 RD4  C2   C1  C   119.45  3.000
 RD4  C    C1  C6  120.52  3.000
 RD4  C2   C1  C6  120.02  3.000
 RD4  C7   O   C5  119.12  3.000
 RD4  H11  C3  C2  119.88  3.000
 RD4  H11  C3  C4  119.24  3.000
 RD4  C2   C3  C4  120.89  3.000
 RD4  H12  C2  C3  120.62  3.000
 RD4  H12  C2  C1  119.88  3.000
 RD4  C3   C2  C1  119.49  3.000
 RD4  C1   C   N   115.20  3.000
 RD4  N    C   N1  126.16  3.000
 RD4  C1   C   N1  118.59  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
 RD4  CONST_01  C1   C2  C3  C4    0.00   0.0  0
 RD4  CONST_02  C1   C6  C5  C4    0.00   0.0  0
 RD4  CONST_03  C2   C3  C4  C5    0.00   0.0  0
 RD4  CONST_04  C2   C1  C6  C5    0.00   0.0  0
 RD4  CONST_05  C3   C2  C1  C6    0.00   0.0  0
 RD4  CONST_06  C3   C4  C5  C6    0.00   0.0  0
 RD4  CONST_07  C    C1  C6  C5  180.00   0.0  0
 RD4  CONST_08  C3   C2  C1  C   180.00   0.0  0
 RD4  CONST_09  O    C5  C6  C1  180.00   0.0  0
 RD4  CONST_10  C3   C4  C5  O   180.00   0.0  0
 RD4  CONST_11  H12  C2  C3  C4  180.00   0.0  0
 RD4  CONST_12  H2   C6  C5  C4  180.00   0.0  0
 RD4  CONST_13  H11  C3  C4  C5  180.00   0.0  0
 RD4  CONST_14  H1   C4  C5  C6  180.00   0.0  0
 RD4  CONST_15  H3   N1  C   C1  180.00   0.0  0
 RD4  CONST_17  H10  N   C   C1  180.00   0.0  0
 RD4  Var_01    N1   C   C1  C6  150.04  30.0  2
 RD4  Var_02    C8   C7  O   C5  178.93  30.0  3
 RD4  Var_03    H6   C8  C7  O   178.54  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
 RD4  plan-1  C4   0.020
 RD4  plan-1  C5   0.020
 RD4  plan-1  C6   0.020
 RD4  plan-1  C1   0.020
 RD4  plan-1  O    0.020
 RD4  plan-1  C3   0.020
 RD4  plan-1  C2   0.020
 RD4  plan-1  H1   0.020
 RD4  plan-1  H2   0.020
 RD4  plan-1  H11  0.020
 RD4  plan-1  H12  0.020
 RD4  plan-1  C    0.020
 RD4  plan-2  N1   0.020
 RD4  plan-2  N    0.020
 RD4  plan-2  C1   0.020
 RD4  plan-2  H3   0.020
 RD4  plan-2  H9   0.020
 RD4  plan-2  H10  0.020
 RD4  plan-2  C    0.020

