# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 13:18:12 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: (1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N=C1CC=CC=CC1=NC(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
 46T  46T  (1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine  ligand  35  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_46T
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
 46T  C4   C  C1    0  -0.305   1.3726   1.5919  -0.3328
 46T  C5   C  C1    0  -0.236   0.7015   2.6581  -0.8113
 46T  C6   C  C1    0  -0.243  -0.7251   2.9301  -0.8507
 46T  C7   C  C1    0  -0.215  -1.6231   2.4225  -0.0001
 46T  C8   C  CH2   0  -0.618  -1.2502   1.4417   1.0675
 46T  C9   C  C     0   0.186  -0.6435   0.2243   0.4108
 46T  C10  C  CH1   0  -0.136  -2.6597  -1.0097   0.1894
 46T  C11  C  CH3   0  -0.644  -3.2495  -1.4164  -1.1559
 46T  C12  C  CH3   0  -0.646  -2.8734  -2.0942   1.2401
 46T  C3   C  C     0   0.183   0.8358   0.3233   0.1744
 46T  N    N  N     0  -0.354   1.5141  -0.7234   0.4261
 46T  C1   C  CH1   0  -0.146   2.9467  -0.7963   0.2163
 46T  C2   C  CH3   0  -0.642   3.5255  -1.8018   1.2029
 46T  C    C  CH3   0  -0.649   3.2229  -1.2190  -1.2250
 46T  H1   H  H     0   0.271   2.4509   1.6615  -0.3923
 46T  H2   H  H     0   0.270   1.3169   3.4442  -1.2362
 46T  H3   H  H     0   0.263  -1.0506   3.6595  -1.5830
 46T  H4   H  H     0   0.269  -2.6627   2.7153  -0.0837
 46T  H5   H  HCH2  0   0.288  -0.5011   1.8895   1.7306
 46T  H6   H  HCH2  0   0.288  -2.1095   1.1908   1.6850
 46T  H7   H  HCH1  0   0.212  -3.1770  -0.1015   0.5222
 46T  H8   H  HCH3  0   0.220  -2.7809  -2.3310  -1.5230
 46T  H9   H  HCH3  0   0.225  -4.3214  -1.5947  -1.0648
 46T  H10  H  HCH3  0   0.230  -3.1018  -0.6347  -1.9020
 46T  H11  H  HCH3  0   0.231  -2.4636  -1.7937   2.2053
 46T  H12  H  HCH3  0   0.228  -3.9373  -2.2922   1.3731
 46T  H13  H  HCH3  0   0.223  -2.3888  -3.0248   0.9393
 46T  H14  H  HCH1  0   0.223   3.4444   0.1647   0.3926
 46T  H15  H  HCH3  0   0.222   4.6094  -1.8615   1.0956
 46T  H16  H  HCH3  0   0.229   3.3063  -1.5149   2.2319
 46T  H17  H  HCH3  0   0.218   3.1114  -2.7974   1.0334
 46T  H18  H  HCH3  0   0.232   2.8714  -0.4693  -1.9350
 46T  H19  H  HCH3  0   0.231   4.2935  -1.3565  -1.3800
 46T  H20  H  HCH3  0   0.225   2.7231  -2.1617  -1.4540
 46T  N1   N  N     0  -0.333  -1.2339  -0.8192   0.0165

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
 46T  C6   C5   single  1.453  0.020  1.453
 46T  C6   C7   double  1.337  0.020  1.337
 46T  C5   C4   double  1.348  0.020  1.348
 46T  C7   C8   single  1.497  0.020  1.497
 46T  C4   C3   single  1.468  0.020  1.468
 46T  C    C1   single  1.527  0.020  1.527
 46T  C8   C9   single  1.510  0.020  1.510
 46T  C3   C9   single  1.501  0.020  1.501
 46T  C3   N    double  1.272  0.020  1.272
 46T  C9   N1   double  1.262  0.020  1.262
 46T  C1   N    single  1.450  0.020  1.450
 46T  C1   C2   single  1.523  0.020  1.523
 46T  N1   C10  single  1.449  0.020  1.449
 46T  C10  C11  single  1.524  0.020  1.524
 46T  C10  C12  single  1.525  0.020  1.525
 46T  C4   H1   single  0.930  0.020  1.080
 46T  C5   H2   single  0.930  0.020  1.080
 46T  C6   H3   single  0.930  0.020  1.080
 46T  C7   H4   single  0.930  0.020  1.080
 46T  C8   H5   single  0.970  0.020  1.090
 46T  C8   H6   single  0.970  0.020  1.090
 46T  C10  H7   single  0.970  0.020  1.090
 46T  C11  H8   single  0.970  0.020  1.090
 46T  C11  H9   single  0.970  0.020  1.090
 46T  C11  H10  single  0.970  0.020  1.090
 46T  C12  H11  single  0.970  0.020  1.090
 46T  C12  H12  single  0.970  0.020  1.090
 46T  C12  H13  single  0.970  0.020  1.090
 46T  C1   H14  single  0.970  0.020  1.090
 46T  C2   H15  single  0.970  0.020  1.090
 46T  C2   H16  single  0.970  0.020  1.090
 46T  C2   H17  single  0.970  0.020  1.090
 46T  C    H18  single  0.970  0.020  1.090
 46T  C    H19  single  0.970  0.020  1.090
 46T  C    H20  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
 46T  H1   C4   C3   116.04  3.000
 46T  H1   C4   C5   115.20  3.000
 46T  C3   C4   C5   128.63  3.000
 46T  H2   C5   C6   114.25  3.000
 46T  H2   C5   C4   115.46  3.000
 46T  C6   C5   C4   130.29  3.000
 46T  H3   C6   C7   118.94  3.000
 46T  H3   C6   C5   116.05  3.000
 46T  C7   C6   C5   124.83  3.000
 46T  H4   C7   C8   118.11  3.000
 46T  H4   C7   C6   119.53  3.000
 46T  C8   C7   C6   122.35  3.000
 46T  H6   C8   H5   106.90  3.000
 46T  H6   C8   C9   112.23  3.000
 46T  H5   C8   C9   108.53  3.000
 46T  H6   C8   C7   111.05  3.000
 46T  H5   C8   C7   109.51  3.000
 46T  C9   C8   C7   108.55  3.000
 46T  C3   C9   C8   114.28  3.000
 46T  C3   C9   N1   117.79  3.000
 46T  C8   C9   N1   127.90  3.000
 46T  H7   C10  C12  108.28  3.000
 46T  H7   C10  C11  107.84  3.000
 46T  C12  C10  C11  111.35  3.000
 46T  H7   C10  N1   113.04  3.000
 46T  C12  C10  N1   108.28  3.000
 46T  C11  C10  N1   108.09  3.000
 46T  H10  C11  H9   107.91  3.000
 46T  H10  C11  H8   108.20  3.000
 46T  H9   C11  H8   108.25  3.000
 46T  H10  C11  C10  111.11  3.000
 46T  H9   C11  C10  110.50  3.000
 46T  H8   C11  C10  110.76  3.000
 46T  H13  C12  H12  108.18  3.000
 46T  H13  C12  H11  108.18  3.000
 46T  H12  C12  H11  107.97  3.000
 46T  H13  C12  C10  110.75  3.000
 46T  H12  C12  C10  110.48  3.000
 46T  H11  C12  C10  111.17  3.000
 46T  N    C3   C9   116.09  3.000
 46T  N    C3   C4   125.76  3.000
 46T  C9   C3   C4   118.15  3.000
 46T  C1   N    C3   122.65  3.000
 46T  H14  C1   C    108.19  3.000
 46T  H14  C1   C2   107.58  3.000
 46T  C    C1   C2   111.09  3.000
 46T  H14  C1   N    112.41  3.000
 46T  C2   C1   N    108.36  3.000
 46T  C    C1   N    109.22  3.000
 46T  H17  C2   H16  108.07  3.000
 46T  H17  C2   H15  108.17  3.000
 46T  H16  C2   H15  107.88  3.000
 46T  H17  C2   C1   110.94  3.000
 46T  H16  C2   C1   111.17  3.000
 46T  H15  C2   C1   110.49  3.000
 46T  H20  C    H19  108.12  3.000
 46T  H20  C    H18  108.03  3.000
 46T  H19  C    H18  108.08  3.000
 46T  H20  C    C1   110.76  3.000
 46T  H19  C    C1   110.28  3.000
 46T  H18  C    C1   111.46  3.000
 46T  C10  N1   C9   122.13  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
 46T  Var_01  C11  C10  N1   C9   129.52  30.0  3
 46T  Var_02  C    C1   N    C3   -87.10  30.0  1
 46T  Var_03  H8   C11  C10  N1    58.64  30.0  3
 46T  Var_04  H11  C12  C10  N1    62.16  30.0  3
 46T  Var_05  H18  C    C1   N     64.44  30.0  3
 46T  Var_06  H15  C2   C1   N   -178.26  30.0  3

