# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 13:36:05 2022
#   Inital geometry file: a 113 line input string
#   Ligand name: 4-(dibenzo[1,2-a:2',1'-d][7]annulen-11-ylidene)-1-methyl-piperidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC(CC1)=C2c3ccccc3C=Cc4ccccc24
#
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
 C7H  C7H  4-(dibenzo[1,2-a:2',1'-d][7]annulen-11-ylidene)-1-methyl-piperidine  ligand  43  22  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C7H
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
 C7H  N    N  NT    0  -0.412  -4.0247   0.0177  -0.4232
 C7H  C17  C  CH2   0  -0.503  -1.9454   1.2438  -0.8879
 C7H  C18  C  CH2   0  -0.271  -3.2666   1.2154  -0.1216
 C7H  C21  C  CH3   0  -0.516  -5.3076   0.0233   0.2415
 C7H  C19  C  CH2   0  -0.271  -3.2779  -1.1876  -0.1236
 C7H  C20  C  CH2   0  -0.503  -1.9573  -1.2274  -0.8900
 C7H  C16  C  C     0   0.128  -1.1566   0.0041  -0.5849
 C7H  C5   C  C     0  -0.099   0.0831  -0.0025  -0.0775
 C7H  C13  C  CR6   0   0.020   0.8396   1.2341   0.2236
 C7H  C4   C  CR16  0  -0.291   0.4111   2.1057   1.2242
 C7H  C3   C  CR16  0  -0.255   1.0770   3.2954   1.4717
 C7H  C2   C  CR16  0  -0.253   2.1903   3.6332   0.7100
 C7H  C1   C  CR16  0  -0.305   2.6349   2.7685  -0.2738
 C7H  C12  C  CR6   0   0.095   1.9909   1.5489  -0.5143
 C7H  C11  C  C1    0  -0.308   2.5534   0.6586  -1.5237
 C7H  C10  C  C1    0  -0.308   2.5468  -0.6841  -1.5256
 C7H  C15  C  CR6   0   0.095   1.9757  -1.5716  -0.5186
 C7H  C14  C  CR6   0   0.020   0.8275  -1.2472   0.2202
 C7H  C6   C  CR16  0  -0.291   0.3903  -2.1171   1.2185
 C7H  C7   C  CR16  0  -0.255   1.0439  -3.3143   1.4626
 C7H  C8   C  CR16  0  -0.253   2.1537  -3.6613   0.7000
 C7H  C9   C  CR16  0  -0.305   2.6072  -2.7983  -0.2814
 C7H  H2   H  HCH2  0   0.242  -2.1666   1.2687  -1.9605
 C7H  H3   H  HCH2  0   0.251  -1.4079   2.1594  -0.6492
 C7H  H4   H  HCH2  0   0.237  -3.8657   2.0864  -0.3983
 C7H  H5   H  HCH2  0   0.190  -3.0553   1.3052   0.9595
 C7H  H6   H  HCH3  0   0.191  -5.2267   0.0239   1.3399
 C7H  H7   H  HCH3  0   0.232  -5.8770   0.9071  -0.0505
 C7H  H8   H  HCH3  0   0.232  -5.8839  -0.8566  -0.0491
 C7H  H9   H  HCH2  0   0.190  -3.0674  -1.2810   0.9575
 C7H  H10  H  HCH2  0   0.237  -3.8857  -2.0524  -0.4010
 C7H  H11  H  HCH2  0   0.251  -1.4287  -2.1486  -0.6530
 C7H  H12  H  HCH2  0   0.242  -2.1791  -1.2479  -1.9625
 C7H  H13  H  HCR6  0   0.252  -0.4704   1.8500   1.7997
 C7H  H14  H  HCR6  0   0.257   0.7202   3.9629   2.2453
 C7H  H15  H  HCR6  0   0.257   2.7083   4.5672   0.8848
 C7H  H16  H  HCR6  0   0.254   3.5067   3.0293  -0.8624
 C7H  H17  H  H     0   0.256   3.1215   1.1466  -2.3088
 C7H  H18  H  H     0   0.256   3.1106  -1.1756  -2.3117
 C7H  H19  H  HCR6  0   0.252  -0.4886  -1.8538   1.7945
 C7H  H20  H  HCR6  0   0.257   0.6804  -3.9800   2.2343
 C7H  H21  H  HCR6  0   0.257   2.6621  -4.6010   0.8720
 C7H  H22  H  HCR6  0   0.254   3.4763  -3.0665  -0.8706

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
 C7H  C7   C6   aromatic  1.386  0.020  1.386
 C7H  C7   C8   aromatic  1.391  0.020  1.391
 C7H  C6   C14  aromatic  1.394  0.020  1.394
 C7H  C3   C4   aromatic  1.386  0.020  1.386
 C7H  C3   C2   aromatic  1.391  0.020  1.391
 C7H  C4   C13  aromatic  1.394  0.020  1.394
 C7H  C8   C9   aromatic  1.383  0.020  1.383
 C7H  C14  C5   single    1.481  0.020  1.481
 C7H  C14  C15  aromatic  1.403  0.020  1.403
 C7H  C2   C1   aromatic  1.383  0.020  1.383
 C7H  C13  C5   single    1.481  0.020  1.481
 C7H  C13  C12  aromatic  1.403  0.020  1.403
 C7H  C5   C16  double    1.340  0.020  1.340
 C7H  C16  C20  single    1.500  0.020  1.500
 C7H  C16  C17  single    1.500  0.020  1.500
 C7H  C20  C19  single    1.527  0.020  1.527
 C7H  C17  C18  single    1.528  0.020  1.528
 C7H  C9   C15  aromatic  1.400  0.020  1.400
 C7H  N    C19  single    1.449  0.020  1.449
 C7H  N    C18  single    1.449  0.020  1.449
 C7H  N    C21  single    1.445  0.020  1.445
 C7H  C15  C10  single    1.459  0.020  1.459
 C7H  C1   C12  aromatic  1.400  0.020  1.400
 C7H  C12  C11  single    1.459  0.020  1.459
 C7H  C10  C11  double    1.343  0.020  1.343
 C7H  C17  H2   single    0.970  0.020  1.090
 C7H  C17  H3   single    0.970  0.020  1.090
 C7H  C18  H4   single    0.970  0.020  1.090
 C7H  C18  H5   single    0.970  0.020  1.090
 C7H  C21  H6   single    0.970  0.020  1.090
 C7H  C21  H7   single    0.970  0.020  1.090
 C7H  C21  H8   single    0.970  0.020  1.090
 C7H  C19  H9   single    0.970  0.020  1.090
 C7H  C19  H10  single    0.970  0.020  1.090
 C7H  C20  H11  single    0.970  0.020  1.090
 C7H  C20  H12  single    0.970  0.020  1.090
 C7H  C4   H13  single    0.930  0.020  1.080
 C7H  C3   H14  single    0.930  0.020  1.080
 C7H  C2   H15  single    0.930  0.020  1.080
 C7H  C1   H16  single    0.930  0.020  1.080
 C7H  C11  H17  single    0.930  0.020  1.080
 C7H  C10  H18  single    0.930  0.020  1.080
 C7H  C6   H19  single    0.930  0.020  1.080
 C7H  C7   H20  single    0.930  0.020  1.080
 C7H  C8   H21  single    0.930  0.020  1.080
 C7H  C9   H22  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
 C7H  C19  N    C21  111.45  3.000
 C7H  C21  N    C18  111.44  3.000
 C7H  C19  N    C18  112.01  3.000
 C7H  H3   C17  H2   107.18  3.000
 C7H  H3   C17  C16  113.03  3.000
 C7H  H2   C17  C16  108.82  3.000
 C7H  H3   C17  C18  109.44  3.000
 C7H  H2   C17  C18  108.48  3.000
 C7H  C16  C17  C18  109.76  3.000
 C7H  H5   C18  H4   106.72  3.000
 C7H  H5   C18  C17  108.90  3.000
 C7H  H4   C18  C17  109.41  3.000
 C7H  H5   C18  N    111.76  3.000
 C7H  H4   C18  N    108.61  3.000
 C7H  C17  C18  N    111.31  3.000
 C7H  H8   C21  H7   107.83  3.000
 C7H  H8   C21  H6   107.74  3.000
 C7H  H7   C21  H6   107.75  3.000
 C7H  H8   C21  N    110.08  3.000
 C7H  H7   C21  N    110.08  3.000
 C7H  H6   C21  N    113.18  3.000
 C7H  H10  C19  H9   106.70  3.000
 C7H  H10  C19  C20  109.44  3.000
 C7H  H9   C19  C20  108.90  3.000
 C7H  H10  C19  N    108.60  3.000
 C7H  H9   C19  N    111.76  3.000
 C7H  C20  C19  N    111.31  3.000
 C7H  H12  C20  H11  107.20  3.000
 C7H  H12  C20  C16  108.82  3.000
 C7H  H11  C20  C16  113.04  3.000
 C7H  H12  C20  C19  108.47  3.000
 C7H  H11  C20  C19  109.44  3.000
 C7H  C16  C20  C19  109.76  3.000
 C7H  C5   C16  C20  124.54  3.000
 C7H  C20  C16  C17  110.89  3.000
 C7H  C5   C16  C17  124.55  3.000
 C7H  C14  C5   C13  113.85  3.000
 C7H  C13  C5   C16  123.08  3.000
 C7H  C14  C5   C16  123.07  3.000
 C7H  C12  C13  C4   119.29  3.000
 C7H  C12  C13  C5   119.97  3.000
 C7H  C4   C13  C5   120.73  3.000
 C7H  H13  C4   C3   119.92  3.000
 C7H  H13  C4   C13  118.92  3.000
 C7H  C3   C4   C13  121.14  3.000
 C7H  H14  C3   C2   120.37  3.000
 C7H  H14  C3   C4   119.92  3.000
 C7H  C2   C3   C4   119.70  3.000
 C7H  H15  C2   C1   120.03  3.000
 C7H  H15  C2   C3   120.29  3.000
 C7H  C1   C2   C3   119.67  3.000
 C7H  H16  C1   C12  119.10  3.000
 C7H  H16  C1   C2   119.63  3.000
 C7H  C12  C1   C2   121.26  3.000
 C7H  C11  C12  C1   118.25  3.000
 C7H  C11  C12  C13  122.91  3.000
 C7H  C1   C12  C13  118.84  3.000
 C7H  H17  C11  C10  116.83  3.000
 C7H  H17  C11  C12  115.34  3.000
 C7H  C10  C11  C12  127.55  3.000
 C7H  H18  C10  C15  115.34  3.000
 C7H  H18  C10  C11  116.83  3.000
 C7H  C15  C10  C11  127.54  3.000
 C7H  C9   C15  C14  118.84  3.000
 C7H  C9   C15  C10  118.26  3.000
 C7H  C14  C15  C10  122.90  3.000
 C7H  C6   C14  C15  119.29  3.000
 C7H  C15  C14  C5   119.99  3.000
 C7H  C6   C14  C5   120.72  3.000
 C7H  H19  C6   C7   119.93  3.000
 C7H  H19  C6   C14  118.91  3.000
 C7H  C7   C6   C14  121.15  3.000
 C7H  H20  C7   C8   120.38  3.000
 C7H  H20  C7   C6   119.92  3.000
 C7H  C8   C7   C6   119.70  3.000
 C7H  H21  C8   C9   120.03  3.000
 C7H  H21  C8   C7   120.30  3.000
 C7H  C9   C8   C7   119.67  3.000
 C7H  H22  C9   C8   119.62  3.000
 C7H  H22  C9   C15  119.11  3.000
 C7H  C8   C9   C15  121.26  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
 C7H  CONST_01  C2   C3   C4   C13     0.00   0.0  0
 C7H  CONST_02  C2   C1   C12  C13     0.00   0.0  0
 C7H  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 C7H  CONST_04  C1   C12  C13  C4      0.00   0.0  0
 C7H  CONST_05  C12  C13  C4   C3      0.00   0.0  0
 C7H  CONST_06  C12  C1   C2   C3      0.00   0.0  0
 C7H  CONST_07  C7   C6   C14  C15     0.00   0.0  0
 C7H  CONST_08  C7   C8   C9   C15     0.00   0.0  0
 C7H  CONST_09  C8   C7   C6   C14     0.00   0.0  0
 C7H  CONST_10  C8   C9   C15  C14     0.00   0.0  0
 C7H  CONST_11  C9   C8   C7   C6      0.00   0.0  0
 C7H  CONST_12  C9   C15  C14  C6      0.00   0.0  0
 C7H  CONST_13  H19  C6   C14  C5      0.00   0.0  0
 C7H  CONST_14  H13  C4   C13  C5      0.00   0.0  0
 C7H  CONST_15  H14  C3   C4   C13   180.00   0.0  0
 C7H  CONST_16  H16  C1   C12  C13   180.00   0.0  0
 C7H  CONST_17  H15  C2   C3   C4    180.00   0.0  0
 C7H  CONST_18  H22  C9   C15  C10     0.00   0.0  0
 C7H  CONST_19  H21  C8   C9   C15   180.00   0.0  0
 C7H  CONST_20  H20  C7   C6   C14   180.00   0.0  0
 C7H  Var_01    C14  C5   C16  C17   179.44   0.0  2
 C7H  Var_02    C16  C20  C19  N      56.14  30.0  1
 C7H  Var_03    C16  C17  C18  N     -56.13  30.0  1
 C7H  Var_04    C19  C20  C16  C17   -55.71  30.0  1
 C7H  Var_05    C19  N    C18  C17    57.61  30.0  1
 C7H  Var_06    C5   C16  C17  C18  -122.68  30.0  1
 C7H  Var_07    C20  C19  N    C18   -57.62  30.0  1
 C7H  Var_08    C6   C14  C5   C16   -65.86  30.0  1
 C7H  Var_09    C4   C13  C5   C16    65.86  30.0  1
 C7H  Var_10    C10  C11  C12  C13   -32.92  30.0  1
 C7H  Var_11    C15  C10  C11  C12    -0.00  30.0  1
 C7H  Var_12    C14  C15  C10  C11    32.92  30.0  1
 C7H  Var_13    H6   C21  N    C18   -62.86  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
 C7H  plan-1  C17  0.020
 C7H  plan-1  C20  0.020
 C7H  plan-1  C16  0.020
 C7H  plan-1  C5   0.020
 C7H  plan-1  C13  0.020
 C7H  plan-1  C14  0.020
 C7H  plan-2  C5   0.020
 C7H  plan-2  C13  0.020
 C7H  plan-2  C4   0.020
 C7H  plan-2  C3   0.020
 C7H  plan-2  C2   0.020
 C7H  plan-2  C1   0.020
 C7H  plan-2  C12  0.020
 C7H  plan-2  C11  0.020
 C7H  plan-2  H13  0.020
 C7H  plan-2  H14  0.020
 C7H  plan-2  H15  0.020
 C7H  plan-2  H16  0.020
 C7H  plan-3  C5   0.020
 C7H  plan-3  C10  0.020
 C7H  plan-3  C15  0.020
 C7H  plan-3  C14  0.020
 C7H  plan-3  C6   0.020
 C7H  plan-3  C7   0.020
 C7H  plan-3  C8   0.020
 C7H  plan-3  C9   0.020
 C7H  plan-3  H19  0.020
 C7H  plan-3  H20  0.020
 C7H  plan-3  H21  0.020
 C7H  plan-3  H22  0.020

