# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 13:30:59 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: ~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NCc1ccc(cc1)N(C)C
#
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
 GWV  GWV  ~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline  ligand  34  14  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GWV
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
 GWV  N1   N  NT    0  -0.504  -3.7266   0.0065   0.2450
 GWV  C4   C  CR6   0   0.059   0.3926   0.0262  -0.6537
 GWV  C5   C  CR16  0  -0.295  -0.3927  -1.0995  -0.8720
 GWV  C6   C  CR16  0  -0.350  -1.7475  -1.1211  -0.5779
 GWV  C7   C  CR6   0   0.379  -2.3889   0.0104  -0.0418
 GWV  C8   C  CR16  0  -0.349  -1.5907   1.1500   0.1833
 GWV  C10  C  CH3   0  -0.535  -4.3342   1.1585   0.8650
 GWV  C11  C  CH3   0  -0.534  -4.4892  -1.2071   0.0867
 GWV  C9   C  CR16  0  -0.275  -0.2396   1.1435  -0.1139
 GWV  N    N  NH1   0  -0.586   2.6281  -0.0796   0.3019
 GWV  C1   C  CH1   0  -0.070   4.0646  -0.2480   0.1100
 GWV  C2   C  CH3   0  -0.657   4.6958   1.0375  -0.4109
 GWV  C    C  CH3   0  -0.669   4.6938  -0.6510   1.4361
 GWV  H1   H  HCR6  0   0.240   0.0607  -1.9944  -1.2842
 GWV  H2   H  HCR6  0   0.261  -2.3018  -2.0290  -0.7726
 GWV  H3   H  HCR6  0   0.261  -2.0212   2.0520   0.5948
 GWV  H4   H  HCH3  0   0.254  -5.3894   0.9617   1.0328
 GWV  H5   H  HCH3  0   0.227  -3.8844   1.4025   1.8329
 GWV  H6   H  HCH3  0   0.232  -4.2651   2.0486   0.2331
 GWV  H7   H  HCH3  0   0.227  -4.1135  -2.0242   0.7118
 GWV  H8   H  HCH3  0   0.254  -5.5222  -1.0238   0.3697
 GWV  H9   H  HCH3  0   0.232  -4.4917  -1.5571  -0.9493
 GWV  H10  H  HCR6  0   0.239   0.3373   2.0412   0.0796
 GWV  H11  H  HCH2  0   0.200   2.1038  -0.7860  -1.6411
 GWV  H12  H  HCH2  0   0.227   2.1422   0.9572  -1.4374
 GWV  H13  H  HNH1  0   0.337   2.2782  -0.8859   0.8069
 GWV  H15  H  HCH1  0   0.187   4.2711  -1.0468  -0.6238
 GWV  H16  H  HCH3  0   0.229   4.2936   1.3339  -1.3799
 GWV  H17  H  HCH3  0   0.215   4.5274   1.8565   0.2916
 GWV  H18  H  HCH3  0   0.225   5.7722   0.9114  -0.5331
 GWV  H19  H  HCH3  0   0.227   4.2500  -1.5699   1.8251
 GWV  H20  H  HCH3  0   0.227   5.7639  -0.8245   1.3211
 GWV  H21  H  HCH3  0   0.219   4.5567   0.1333   2.1833
 GWV  C3   C  CH2   0  -0.334   1.8679   0.0264  -0.9350

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
 GWV  C10  N1   single    1.442  0.020  1.442
 GWV  N1   C11  single    1.442  0.020  1.442
 GWV  N1   C7   single    1.368  0.020  1.368
 GWV  C6   C7   aromatic  1.407  0.020  1.407
 GWV  C6   C5   aromatic  1.387  0.020  1.387
 GWV  C2   C1   single    1.524  0.020  1.524
 GWV  C7   C8   aromatic  1.409  0.020  1.409
 GWV  C5   C4   aromatic  1.390  0.020  1.390
 GWV  C    C1   single    1.522  0.020  1.522
 GWV  C1   N    single    1.459  0.020  1.459
 GWV  C8   C9   aromatic  1.383  0.020  1.383
 GWV  C4   C9   aromatic  1.393  0.020  1.393
 GWV  C4   C3   single    1.502  0.020  1.502
 GWV  N    C3   single    1.456  0.020  1.456
 GWV  C5   H1   single    0.930  0.020  1.080
 GWV  C6   H2   single    0.930  0.020  1.080
 GWV  C8   H3   single    0.930  0.020  1.080
 GWV  C10  H4   single    0.970  0.020  1.090
 GWV  C10  H5   single    0.970  0.020  1.090
 GWV  C10  H6   single    0.970  0.020  1.090
 GWV  C11  H7   single    0.970  0.020  1.090
 GWV  C11  H8   single    0.970  0.020  1.090
 GWV  C11  H9   single    0.970  0.020  1.090
 GWV  C9   H10  single    0.930  0.020  1.080
 GWV  C3   H11  single    0.970  0.020  1.090
 GWV  C3   H12  single    0.970  0.020  1.090
 GWV  N    H13  single    0.890  0.020  1.040
 GWV  C1   H15  single    0.970  0.020  1.090
 GWV  C2   H16  single    0.970  0.020  1.090
 GWV  C2   H17  single    0.970  0.020  1.090
 GWV  C2   H18  single    0.970  0.020  1.090
 GWV  C    H19  single    0.970  0.020  1.090
 GWV  C    H20  single    0.970  0.020  1.090
 GWV  C    H21  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
 GWV  C11  N1   C10  119.77  3.000
 GWV  C11  N1   C7   119.77  3.000
 GWV  C10  N1   C7   119.98  3.000
 GWV  C3   C4   C9   121.23  3.000
 GWV  C3   C4   C5   121.72  3.000
 GWV  C9   C4   C5   117.01  3.000
 GWV  H1   C5   C6   118.44  3.000
 GWV  H1   C5   C4   119.46  3.000
 GWV  C6   C5   C4   122.10  3.000
 GWV  H2   C6   C7   120.68  3.000
 GWV  H2   C6   C5   118.41  3.000
 GWV  C7   C6   C5   120.91  3.000
 GWV  C8   C7   C6   116.94  3.000
 GWV  C8   C7   N1   121.51  3.000
 GWV  C6   C7   N1   121.56  3.000
 GWV  H3   C8   C9   118.33  3.000
 GWV  H3   C8   C7   120.67  3.000
 GWV  C9   C8   C7   121.00  3.000
 GWV  H6   C10  H5   107.66  3.000
 GWV  H6   C10  H4   107.33  3.000
 GWV  H5   C10  H4   107.63  3.000
 GWV  H6   C10  N1   112.03  3.000
 GWV  H5   C10  N1   112.64  3.000
 GWV  H4   C10  N1   109.32  3.000
 GWV  H9   C11  H8   107.37  3.000
 GWV  H9   C11  H7   107.62  3.000
 GWV  H8   C11  H7   107.66  3.000
 GWV  H9   C11  N1   112.00  3.000
 GWV  H8   C11  N1   109.40  3.000
 GWV  H7   C11  N1   112.57  3.000
 GWV  H10  C9   C8   118.51  3.000
 GWV  H10  C9   C4   119.45  3.000
 GWV  C8   C9   C4   122.03  3.000
 GWV  H13  N    C1   108.27  3.000
 GWV  H13  N    C3   107.52  3.000
 GWV  C1   N    C3   114.25  3.000
 GWV  H15  C1   C    108.07  3.000
 GWV  H15  C1   C2   107.80  3.000
 GWV  C    C1   C2   110.48  3.000
 GWV  H15  C1   N    110.79  3.000
 GWV  C    C1   N    108.84  3.000
 GWV  C2   C1   N    110.82  3.000
 GWV  H18  C2   H17  108.12  3.000
 GWV  H18  C2   H16  107.21  3.000
 GWV  H17  C2   H16  108.12  3.000
 GWV  H18  C2   C1   110.46  3.000
 GWV  H17  C2   C1   110.42  3.000
 GWV  H16  C2   C1   112.36  3.000
 GWV  H21  C    H20  108.05  3.000
 GWV  H21  C    H19  108.03  3.000
 GWV  H20  C    H19  107.61  3.000
 GWV  H21  C    C1   110.74  3.000
 GWV  H20  C    C1   110.85  3.000
 GWV  H19  C    C1   111.42  3.000
 GWV  H12  C3   H11  106.24  3.000
 GWV  H12  C3   N    108.76  3.000
 GWV  H11  C3   N    112.27  3.000
 GWV  H12  C3   C4   109.43  3.000
 GWV  H11  C3   C4   109.28  3.000
 GWV  N    C3   C4   110.72  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
 GWV  CONST_01  C7   C6   C5  C4     0.00   0.0  0
 GWV  CONST_02  C7   C8   C9  C4     0.00   0.0  0
 GWV  CONST_03  C8   C7   C6  C5     0.00   0.0  0
 GWV  CONST_04  C8   C9   C4  C5     0.00   0.0  0
 GWV  CONST_05  C9   C8   C7  C6     0.00   0.0  0
 GWV  CONST_06  C9   C4   C5  C6     0.00   0.0  0
 GWV  CONST_07  C5   C6   C7  N1   180.00   0.0  0
 GWV  CONST_08  C9   C8   C7  N1   180.00   0.0  0
 GWV  CONST_09  C3   C4   C5  C6   180.00   0.0  0
 GWV  CONST_10  C3   C4   C9  C8   180.00   0.0  0
 GWV  CONST_11  H2   C6   C5  C4   180.00   0.0  0
 GWV  CONST_12  H3   C8   C9  C4   180.00   0.0  0
 GWV  CONST_13  H10  C9   C4  C5   180.00   0.0  0
 GWV  CONST_14  H1   C5   C6  C7   180.00   0.0  0
 GWV  CONST_15  C10  N1   C7  C6   180.00   0.0  0
 GWV  CONST_16  C11  N1   C7  C6     0.00   0.0  0
 GWV  CONST_17  C10  N1   C7  C8     0.00   0.0  0
 GWV  CONST_18  C11  N1   C7  C8   180.00   0.0  0
 GWV  Var_01    N    C3   C4  C5  -103.33  30.0  2
 GWV  Var_02    C1   N    C3  C4   173.01  30.0  1
 GWV  Var_03    H4   C10  N1  C7  -178.80  30.0  3
 GWV  Var_04    H7   C11  N1  C7    59.72  30.0  3
 GWV  Var_05    C2   C1   N   C3    70.71  30.0  1
 GWV  Var_06    H16  C2   C1  N    -61.48  30.0  3
 GWV  Var_07    H19  C    C1  N     57.93  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
 GWV  plan-1  N1   0.020
 GWV  plan-1  C4   0.020
 GWV  plan-1  C5   0.020
 GWV  plan-1  C6   0.020
 GWV  plan-1  C7   0.020
 GWV  plan-1  C8   0.020
 GWV  plan-1  C9   0.020
 GWV  plan-1  H1   0.020
 GWV  plan-1  H2   0.020
 GWV  plan-1  H3   0.020
 GWV  plan-1  H10  0.020
 GWV  plan-1  C3   0.020
 GWV  plan-2  N1   0.020
 GWV  plan-2  C7   0.020
 GWV  plan-2  C10  0.020
 GWV  plan-2  C11  0.020

