# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 12:33:02 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: [(7~{S})-1-bromanyl-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+][C@H]1CCc2c(Br)ccc(c2CC1(O)O)c3ccccc3
#
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
 7MF  7MF  '[(7~{S})-1-bromanyl-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium'  ligand  40  21  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7MF
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
 7MF  C10  C   CR16  0  -0.259  -5.2268   1.5911   0.0160
 7MF  O2   O   OH1   0  -0.659  -1.0379  -1.8283  -1.3673
 7MF  C11  C   CR16  0  -0.238  -4.5095   1.4695  -1.1655
 7MF  C12  C   CR16  0  -0.299  -3.1246   1.3625  -1.1317
 7MF  C15  C   CH2   0  -0.437   1.5653  -2.3626  -0.0686
 7MF  C13  C   CH2   0  -0.560   1.7706  -1.2266   0.9393
 7MF  C14  C   CH2   0  -0.685  -1.0830  -1.0982   0.9568
 7MF  O1   O   OH1   0  -0.668  -2.0591  -3.1731   0.2197
 7MF  C16  C   CT    0   0.519  -1.0259  -2.2665  -0.0450
 7MF  C17  C   CH1   0  -0.150   0.2510  -3.0979   0.1219
 7MF  C1   C   CR6   0  -0.216   1.8041   1.1657   0.0600
 7MF  C2   C   CR16  0  -0.213   1.1567   2.3168  -0.3662
 7MF  C3   C   CR16  0  -0.301  -0.2226   2.3601  -0.3419
 7MF  C4   C   CR6   0   0.032  -0.9632   1.2698   0.1045
 7MF  C5   C   CR6   0   0.098  -0.3002   0.1154   0.5312
 7MF  C6   C   CR6   0   0.204   1.1029   0.0523   0.5178
 7MF  C7   C   CR6   0   0.002  -2.4442   1.3721   0.0838
 7MF  C8   C   CR16  0  -0.277  -3.1720   1.4996   1.2660
 7MF  C9   C   CR16  0  -0.241  -4.5545   1.6089   1.2320
 7MF  N1   N   NT3   1  -0.793   0.1977  -4.2360  -0.8432
 7MF  H8   H   HCR6  0   0.260  -6.3054   1.6736  -0.0093
 7MF  H19  H   HOH1  0   0.460  -1.7442  -1.1873  -1.5143
 7MF  H9   H   HCR6  0   0.261  -5.0260   1.4574  -2.1165
 7MF  H10  H   HCR6  0   0.261  -2.5681   1.2741  -2.0576
 7MF  H15  H   HCH2  0   0.267   1.6543  -1.9843  -1.0892
 7MF  H16  H   HCH2  0   0.279   2.3695  -3.0885   0.0688
 7MF  H12  H   HCH2  0   0.272   1.3995  -1.5345   1.9210
 7MF  H11  H   HCH2  0   0.283   2.8393  -1.0836   1.0732
 7MF  H14  H   HCH2  0   0.288  -2.1335  -0.8301   1.0841
 7MF  H13  H   HCH2  0   0.291  -0.7619  -1.4552   1.9391
 7MF  H18  H   HOH1  0   0.463  -2.9135  -2.7249   0.2167
 7MF  H17  H   HCH1  0   0.325   0.2340  -3.5539   1.1131
 7MF  H4   H   HCR6  0   0.281   1.7149   3.1737  -0.7178
 7MF  H5   H   HCR6  0   0.264  -0.7312   3.2556  -0.6745
 7MF  H6   H   HCR6  0   0.260  -2.6522   1.5178   2.2164
 7MF  H7   H   HCR6  0   0.261  -5.1084   1.7111   2.1562
 7MF  H3   H   HNT3  0   0.478   0.9929  -4.8622  -0.7165
 7MF  H2   H   HNT3  0   0.473  -0.6461  -4.7991  -0.7253
 7MF  H1   H   HNT3  0   0.467   0.2163  -3.9181  -1.8136
 7MF  BR1  BR  BR    0  -0.051   3.6984   1.1791  -0.0351

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
 7MF  BR1  C1   single    1.897  0.020  1.897
 7MF  N1   C17  single    1.493  0.020  1.493
 7MF  C15  C13  single    1.532  0.020  1.532
 7MF  C15  C17  single    1.518  0.020  1.518
 7MF  C13  C6   single    1.503  0.020  1.503
 7MF  C17  C16  single    1.533  0.020  1.533
 7MF  C1   C6   aromatic  1.393  0.020  1.393
 7MF  C1   C2   aromatic  1.388  0.020  1.388
 7MF  O2   C16  single    1.393  0.020  1.393
 7MF  C6   C5   aromatic  1.405  0.020  1.405
 7MF  C2   C3   aromatic  1.380  0.020  1.380
 7MF  C16  O1   single    1.400  0.020  1.400
 7MF  C16  C14  single    1.540  0.020  1.540
 7MF  C5   C14  single    1.506  0.020  1.506
 7MF  C5   C4   aromatic  1.398  0.020  1.398
 7MF  C3   C4   aromatic  1.392  0.020  1.392
 7MF  C4   C7   single    1.485  0.020  1.485
 7MF  C7   C12  aromatic  1.393  0.020  1.393
 7MF  C7   C8   aromatic  1.394  0.020  1.394
 7MF  C12  C11  aromatic  1.389  0.020  1.389
 7MF  C8   C9   aromatic  1.387  0.020  1.387
 7MF  C11  C10  aromatic  1.388  0.020  1.388
 7MF  C9   C10  aromatic  1.390  0.020  1.390
 7MF  C10  H8   single    0.930  0.020  1.080
 7MF  O2   H19  single    0.850  0.020  0.980
 7MF  C11  H9   single    0.930  0.020  1.080
 7MF  C12  H10  single    0.930  0.020  1.080
 7MF  C15  H15  single    0.970  0.020  1.090
 7MF  C15  H16  single    0.970  0.020  1.090
 7MF  C13  H12  single    0.970  0.020  1.090
 7MF  C13  H11  single    0.970  0.020  1.090
 7MF  C14  H14  single    0.970  0.020  1.090
 7MF  C14  H13  single    0.970  0.020  1.090
 7MF  O1   H18  single    0.850  0.020  0.980
 7MF  C17  H17  single    0.970  0.020  1.090
 7MF  C2   H4   single    0.930  0.020  1.080
 7MF  C3   H5   single    0.930  0.020  1.080
 7MF  C8   H6   single    0.930  0.020  1.080
 7MF  C9   H7   single    0.930  0.020  1.080
 7MF  N1   H3   single    0.890  0.020  1.040
 7MF  N1   H2   single    0.890  0.020  1.040
 7MF  N1   H1   single    0.890  0.020  1.040

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
 7MF  H8   C10  C9   120.12  3.000
 7MF  H8   C10  C11  120.14  3.000
 7MF  C9   C10  C11  119.75  3.000
 7MF  H19  O2   C16  111.09  3.000
 7MF  H9   C11  C12  119.75  3.000
 7MF  H9   C11  C10  120.16  3.000
 7MF  C12  C11  C10  120.09  3.000
 7MF  H10  C12  C7   119.68  3.000
 7MF  H10  C12  C11  119.82  3.000
 7MF  C7   C12  C11  120.50  3.000
 7MF  H16  C15  H15  106.73  3.000
 7MF  H16  C15  C17  107.45  3.000
 7MF  H15  C15  C17  110.83  3.000
 7MF  H16  C15  C13  108.14  3.000
 7MF  H15  C15  C13  110.30  3.000
 7MF  C17  C15  C13  113.11  3.000
 7MF  H11  C13  H12  105.08  3.000
 7MF  H11  C13  C6   111.07  3.000
 7MF  H12  C13  C6   109.91  3.000
 7MF  H11  C13  C15  108.08  3.000
 7MF  H12  C13  C15  109.64  3.000
 7MF  C6   C13  C15  112.76  3.000
 7MF  H13  C14  H14  104.95  3.000
 7MF  H13  C14  C5   111.37  3.000
 7MF  H14  C14  C5   109.59  3.000
 7MF  H13  C14  C16  109.02  3.000
 7MF  H14  C14  C16  107.33  3.000
 7MF  C5   C14  C16  114.10  3.000
 7MF  H18  O1   C16  110.62  3.000
 7MF  C17  C16  O1   104.06  3.000
 7MF  O1   C16  C14  109.94  3.000
 7MF  C17  C16  C14  111.81  3.000
 7MF  C14  C16  O2   112.24  3.000
 7MF  O1   C16  O2   112.14  3.000
 7MF  C17  C16  O2   106.33  3.000
 7MF  H17  C17  N1   105.55  3.000
 7MF  H17  C17  C16  108.22  3.000
 7MF  N1   C17  C16  108.26  3.000
 7MF  H17  C17  C15  109.26  3.000
 7MF  C16  C17  C15  116.41  3.000
 7MF  N1   C17  C15  108.60  3.000
 7MF  BR1  C1   C6   121.65  3.000
 7MF  C6   C1   C2   121.94  3.000
 7MF  BR1  C1   C2   116.40  3.000
 7MF  H4   C2   C3   119.78  3.000
 7MF  H4   C2   C1   121.09  3.000
 7MF  C3   C2   C1   119.13  3.000
 7MF  H5   C3   C4   119.79  3.000
 7MF  H5   C3   C2   119.35  3.000
 7MF  C4   C3   C2   120.86  3.000
 7MF  C7   C4   C5   122.29  3.000
 7MF  C7   C4   C3   118.19  3.000
 7MF  C5   C4   C3   119.51  3.000
 7MF  C6   C5   C4   120.52  3.000
 7MF  C4   C5   C14  120.36  3.000
 7MF  C6   C5   C14  119.07  3.000
 7MF  C5   C6   C1   118.03  3.000
 7MF  C5   C6   C13  118.64  3.000
 7MF  C1   C6   C13  123.27  3.000
 7MF  C8   C7   C4   121.02  3.000
 7MF  C8   C7   C12  119.05  3.000
 7MF  C4   C7   C12  119.93  3.000
 7MF  H6   C8   C9   119.89  3.000
 7MF  H6   C8   C7   119.67  3.000
 7MF  C9   C8   C7   120.44  3.000
 7MF  H7   C9   C8   119.77  3.000
 7MF  H7   C9   C10  120.06  3.000
 7MF  C8   C9   C10  120.17  3.000
 7MF  H1   N1   H2   107.24  3.000
 7MF  H1   N1   H3   107.15  3.000
 7MF  H2   N1   H3   106.94  3.000
 7MF  H1   N1   C17  112.10  3.000
 7MF  H2   N1   C17  112.03  3.000
 7MF  H3   N1   C17  111.08  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
 7MF  CONST_01  C7   C12  C11  C10    0.00  0.0  0
 7MF  CONST_02  C7   C8   C9   C10    0.00  0.0  0
 7MF  CONST_03  C4   C7   C12  C11  180.00  0.0  0
 7MF  CONST_04  C8   C7   C12  C11    0.00  0.0  0
 7MF  CONST_05  C8   C9   C10  C11    0.00  0.0  0
 7MF  CONST_08  C9   C8   C7   C12    0.00  0.0  0
 7MF  CONST_09  C9   C10  C11  C12    0.00  0.0  0
 7MF  CONST_10  C4   C3   C2   C1     0.00  0.0  0
 7MF  CONST_11  C5   C4   C3   C2     0.00  0.0  0
 7MF  CONST_12  C7   C4   C3   C2   180.00  0.0  0
 7MF  CONST_13  C6   C1   C2   C3     0.00  0.0  0
 7MF  CONST_15  C9   C8   C7   C4   180.00  0.0  0
 7MF  CONST_17  BR1  C1   C2   C3   180.00  0.0  0
 7MF  CONST_18  H10  C12  C11  C10  180.00  0.0  0
 7MF  CONST_19  H6   C8   C9   C10  180.00  0.0  0
 7MF  CONST_20  H7   C9   C10  C11  180.00  0.0  0
 7MF  CONST_21  H8   C10  C11  C12  180.00  0.0  0
 7MF  CONST_22  H5   C3   C2   C1   180.00  0.0  0
 7MF  CONST_23  H4   C2   C3   C4   180.00  0.0  0
 7MF  CONST_24  H9   C11  C12  C7   180.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7MF  chir_01  C17  N1  C15  C16  negativ

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
 7MF  plan-1  C10  0.020
 7MF  plan-1  C11  0.020
 7MF  plan-1  C12  0.020
 7MF  plan-1  C4   0.020
 7MF  plan-1  C7   0.020
 7MF  plan-1  C8   0.020
 7MF  plan-1  C9   0.020
 7MF  plan-1  H8   0.020
 7MF  plan-1  H9   0.020
 7MF  plan-1  H10  0.020
 7MF  plan-1  H6   0.020
 7MF  plan-1  H7   0.020
 7MF  plan-2  C13  0.020
 7MF  plan-2  C14  0.020
 7MF  plan-2  C1   0.020
 7MF  plan-2  C2   0.020
 7MF  plan-2  C3   0.020
 7MF  plan-2  C4   0.020
 7MF  plan-2  C5   0.020
 7MF  plan-2  C6   0.020
 7MF  plan-2  C7   0.020
 7MF  plan-2  H4   0.020
 7MF  plan-2  H5   0.020
 7MF  plan-2  BR1  0.020

