# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 08:55:18 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(1Z,2E)-but-2-en-1-ylidene]butane-1,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C\C=NCCCCN=C\C=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
 298  298  N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(1Z,2E)-but-2-en-1-ylidene]butane-1,4-diamine  ligand  34  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_298
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
 298  C1    C  CH3   0  -0.713   4.9951   2.9528  -0.0018
 298  C2    C  C1    0  -0.197   5.0018   1.4760  -0.1763
 298  C3    C  C1    0  -0.283   4.0011   0.6545   0.1561
 298  C4    C  C1    0  -0.076   4.1182  -0.7846  -0.0619
 298  N5    N  N     0  -0.363   3.3006  -1.7175   0.2084
 298  C6    C  CH2   0  -0.316   2.0231  -1.4304   0.8217
 298  C7    C  CH2   0  -0.437   0.9114  -1.4288  -0.2237
 298  C8    C  CH2   0  -0.434  -0.4659  -1.2653   0.4050
 298  C9    C  CH2   0  -0.293  -1.5771  -1.2653  -0.6393
 298  N10   N  N     0  -0.363  -2.8706  -1.1897  -0.0075
 298  C11   C  C1    0  -0.041  -3.5879  -0.1702  -0.2419
 298  C12   C  C1    0  -0.283  -4.8969  -0.0148   0.3754
 298  C13   C  C1    0  -0.202  -5.7241   1.0216   0.1960
 298  C14   C  CH3   0  -0.718  -5.5162   2.2290  -0.6539
 298  H1    H  HCH3  0   0.250   5.1819   3.4549  -0.9534
 298  H1A   H  HCH3  0   0.244   4.0509   3.3153   0.4019
 298  H1B   H  HCH3  0   0.251   5.7985   3.2626   0.6705
 298  H2    H  H     0   0.254   5.9040   1.0480  -0.6073
 298  H3    H  H     0   0.257   3.0936   1.0646   0.5842
 298  H4    H  H     0   0.238   5.0546  -1.0913  -0.5332
 298  H6    H  HCH2  0   0.233   1.8212  -2.2246   1.5462
 298  H6A   H  HCH2  0   0.208   1.9971  -0.4874   1.3795
 298  H7    H  HCH2  0   0.224   1.0916  -0.6199  -0.9392
 298  H7A   H  HCH2  0   0.224   0.9518  -2.3625  -0.7931
 298  H8    H  HCH2  0   0.224  -0.6433  -2.0730   1.1212
 298  H8A   H  HCH2  0   0.222  -0.5069  -0.3296   0.9718
 298  H9    H  HCH2  0   0.198  -1.4099  -0.4479  -1.3557
 298  H9A   H  HCH2  0   0.228  -1.5276  -2.2019  -1.2045
 298  H11   H  H     0   0.220  -3.2455   0.6229  -0.9158
 298  H12   H  H     0   0.249  -5.2026  -0.8215   1.0327
 298  H13   H  H     0   0.253  -6.6690   0.9954   0.7291
 298  H14   H  HCH3  0   0.251  -5.5739   3.1334  -0.0446
 298  H14A  H  HCH3  0   0.240  -4.5644   2.2397  -1.1800
 298  H14B  H  HCH3  0   0.251  -6.3126   2.3079  -1.3967

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
 298  C1   C2    single  1.487  0.020  1.487
 298  C2   C3    double  1.337  0.020  1.337
 298  C3   C4    single  1.460  0.020  1.460
 298  C4   N5    double  1.270  0.020  1.270
 298  N5   C6    single  1.446  0.020  1.446
 298  C6   C7    single  1.526  0.020  1.526
 298  C7   C8    single  1.523  0.020  1.523
 298  C8   C9    single  1.525  0.020  1.525
 298  C9   N10   single  1.442  0.020  1.442
 298  N10  C11   double  1.268  0.020  1.268
 298  C11  C12   single  1.456  0.020  1.456
 298  C12  C13   double  1.338  0.020  1.338
 298  C13  C14   single  1.491  0.020  1.491
 298  C1   H1    single  0.970  0.020  1.090
 298  C1   H1A   single  0.970  0.020  1.090
 298  C1   H1B   single  0.970  0.020  1.090
 298  C2   H2    single  0.930  0.020  1.080
 298  C3   H3    single  0.930  0.020  1.080
 298  C4   H4    single  0.930  0.020  1.080
 298  C6   H6    single  0.970  0.020  1.090
 298  C6   H6A   single  0.970  0.020  1.090
 298  C7   H7    single  0.970  0.020  1.090
 298  C7   H7A   single  0.970  0.020  1.090
 298  C8   H8    single  0.970  0.020  1.090
 298  C8   H8A   single  0.970  0.020  1.090
 298  C9   H9    single  0.970  0.020  1.090
 298  C9   H9A   single  0.970  0.020  1.090
 298  C11  H11   single  0.930  0.020  1.080
 298  C12  H12   single  0.930  0.020  1.080
 298  C13  H13   single  0.930  0.020  1.080
 298  C14  H14   single  0.970  0.020  1.090
 298  C14  H14A  single  0.970  0.020  1.090
 298  C14  H14B  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
 298  H1B   C1   H1A   108.37  3.000
 298  H1B   C1   H1    106.27  3.000
 298  H1A   C1   H1    108.56  3.000
 298  H1B   C1   C2    110.52  3.000
 298  H1A   C1   C2    112.21  3.000
 298  H1    C1   C2    110.70  3.000
 298  H2    C2   C3    118.54  3.000
 298  H2    C2   C1    116.17  3.000
 298  C3    C2   C1    125.29  3.000
 298  H3    C3   C4    119.93  3.000
 298  H3    C3   C2    119.51  3.000
 298  C4    C3   C2    120.57  3.000
 298  H4    C4   N5    115.95  3.000
 298  H4    C4   C3    114.20  3.000
 298  N5    C4   C3    129.85  3.000
 298  C6    N5   C4    120.89  3.000
 298  H6A   C6   H6    106.45  3.000
 298  H6A   C6   C7    109.30  3.000
 298  H6    C6   C7    108.67  3.000
 298  H6A   C6   N5    114.06  3.000
 298  H6    C6   N5    107.45  3.000
 298  C7    C6   N5    110.69  3.000
 298  H7A   C7   H7    106.52  3.000
 298  H7A   C7   C8    109.86  3.000
 298  H7    C7   C8    109.83  3.000
 298  H7A   C7   C6    109.18  3.000
 298  H7    C7   C6    109.18  3.000
 298  C8    C7   C6    112.10  3.000
 298  H8A   C8   H8    106.62  3.000
 298  H8A   C8   C9    109.10  3.000
 298  H8    C8   C9    109.28  3.000
 298  H8A   C8   C7    109.84  3.000
 298  H8    C8   C7    109.74  3.000
 298  C9    C8   C7    112.11  3.000
 298  H9A   C9   H9    107.01  3.000
 298  H9A   C9   N10   108.16  3.000
 298  H9    C9   N10   112.52  3.000
 298  H9A   C9   C8    108.69  3.000
 298  H9    C9   C8    109.59  3.000
 298  N10   C9   C8    110.72  3.000
 298  C11   N10  C9    117.94  3.000
 298  H11   C11  C12   117.68  3.000
 298  H11   C11  N10   121.25  3.000
 298  C12   C11  N10   121.06  3.000
 298  H12   C12  C13   118.89  3.000
 298  H12   C12  C11   115.53  3.000
 298  C13   C12  C11   125.57  3.000
 298  H13   C13  C14   114.89  3.000
 298  H13   C13  C12   116.98  3.000
 298  C14   C13  C12   128.13  3.000
 298  H14B  C14  H14A  107.97  3.000
 298  H14B  C14  H14   106.33  3.000
 298  H14A  C14  H14   107.95  3.000
 298  H14B  C14  C13   110.15  3.000
 298  H14A  C14  C13   113.93  3.000
 298  H14   C14  C13   110.20  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
 298  Var_01  C4   C3   C2   C1    179.98   0.0  2
 298  Var_02  C12  C11  N10  C9   -179.09   0.0  2
 298  Var_03  C14  C13  C12  C11     0.15   0.0  2
 298  Var_04  N5   C4   C3   C2    178.43  30.0  2
 298  Var_05  C7   C6   N5   C4    100.13  30.0  3
 298  Var_06  C8   C7   C6   N5    174.40  30.0  3
 298  Var_07  C9   C8   C7   C6   -179.93  30.0  3
 298  Var_08  N10  C9   C8   C7    176.56  30.0  3
 298  Var_09  C13  C12  C11  N10   179.77  30.0  2
 298  Var_10  H1   C1   C2   C3   -123.65  30.0  3
 298  Var_11  H14  C14  C13  C12  -121.54  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
 298  plan-1  C1   0.020
 298  plan-1  C2   0.020
 298  plan-1  C3   0.020
 298  plan-1  C4   0.020
 298  plan-1  H2   0.020
 298  plan-1  H3   0.020
 298  plan-2  C3   0.020
 298  plan-2  C4   0.020
 298  plan-2  N5   0.020
 298  plan-2  C6   0.020
 298  plan-2  H4   0.020
 298  plan-3  C9   0.020
 298  plan-3  N10  0.020
 298  plan-3  C11  0.020
 298  plan-3  C12  0.020
 298  plan-3  H11  0.020
 298  plan-4  C11  0.020
 298  plan-4  C12  0.020
 298  plan-4  C13  0.020
 298  plan-4  C14  0.020
 298  plan-4  H12  0.020
 298  plan-4  H13  0.020

