# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 07:30:23 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: (1r,3s,5R,7S)-3-bromo-5,7-dimethyltricyclo[3.3.1.1~3,7~]decan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@]12C[C@@]3(C)CC(N)(C1)CC(Br)(C2)C3
#
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
 BR7  BR7  (1r,3s,5R,7S)-3-bromo-5,7-dimethyltricyclo[3.3.1.1~3,7~]decan-1-amine  ligand  34  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BR7
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
 BR7  C01  C   CH3   0  -0.643   1.9056  -1.5267  -2.4751
 BR7  C02  C   CT    0  -0.116   1.4099  -0.7720  -1.2492
 BR7  C03  C   CH2   0  -0.367   1.9141  -1.4352   0.0352
 BR7  C04  C   CT    0  -0.116   1.4128  -0.6925   1.2765
 BR7  C05  C   CH3   0  -0.643   1.9102  -1.3666   2.5477
 BR7  C06  C   CH2   0  -0.385   1.9073   0.7555   1.2122
 BR7  C07  C   CT    0   0.074   1.4121   1.4526  -0.0550
 BR7  N    N   NH2   0  -0.797   1.9526   2.8020  -0.0956
 BR7  C08  C   CH2   0  -0.385   1.9050   0.6774  -1.2766
 BR7  C09  C   CH2   0  -0.388  -0.1315   1.4294  -0.0527
 BR7  C10  C   CT    0  -0.198  -0.6080  -0.0132  -0.0067
 BR7  BR   BR  BR    0  -0.158  -2.6153  -0.0175  -0.0051
 BR7  C11  C   CH2   0  -0.362  -0.1292  -0.7708  -1.2338
 BR7  C    C   CH2   0  -0.363  -0.1262  -0.6905   1.2652
 BR7  H1   H   HCH3  0   0.226   2.9963  -1.5125  -2.5295
 BR7  H2   H   HCH3  0   0.225   1.5881  -2.5713  -2.4503
 BR7  H3   H   HCH3  0   0.225   1.5201  -1.0814  -3.3949
 BR7  H4   H   HCH2  0   0.225   1.5868  -2.4806   0.0701
 BR7  H5   H   HCH2  0   0.226   3.0101  -1.4505   0.0347
 BR7  H6   H   HCH3  0   0.226   3.0011  -1.3507   2.5991
 BR7  H7   H   HCH3  0   0.225   1.5272  -0.8603   3.4365
 BR7  H8   H   HCH3  0   0.225   1.5908  -2.4100   2.5944
 BR7  H9   H   HCH2  0   0.225   1.5576   1.3056   2.0950
 BR7  H10  H   HCH2  0   0.230   3.0018   0.7808   1.2359
 BR7  H12  H   HNH2  0   0.339   1.6076   3.2850  -0.9181
 BR7  H13  H   HNH2  0   0.339   1.6074   3.3308   0.6982
 BR7  H14  H   HCH2  0   0.230   2.9995   0.6995  -1.3044
 BR7  H15  H   HCH2  0   0.225   1.5559   1.1715  -2.1923
 BR7  H16  H   HCH2  0   0.242  -0.5031   1.9839   0.8148
 BR7  H17  H   HCH2  0   0.242  -0.5051   1.9291  -0.9519
 BR7  H18  H   HCH2  0   0.243  -0.5035  -0.2980  -2.1465
 BR7  H19  H   HCH2  0   0.243  -0.4975  -1.8006  -1.2200
 BR7  H20  H   HCH2  0   0.243  -0.4963  -1.7183   1.3227
 BR7  H21  H   HCH2  0   0.243  -0.4963  -0.1577   2.1463

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
 BR7  C01  C02  single  1.523  0.020  1.523
 BR7  C11  C02  single  1.539  0.020  1.539
 BR7  C11  C10  single  1.520  0.020  1.520
 BR7  C02  C08  single  1.532  0.020  1.532
 BR7  C02  C03  single  1.531  0.020  1.531
 BR7  C08  C07  single  1.528  0.020  1.528
 BR7  BR   C10  single  2.007  0.020  2.007
 BR7  C10  C09  single  1.520  0.020  1.520
 BR7  C10  C    single  1.519  0.020  1.519
 BR7  C09  C07  single  1.544  0.020  1.544
 BR7  C07  N    single  1.454  0.020  1.454
 BR7  C07  C06  single  1.529  0.020  1.529
 BR7  C03  C04  single  1.531  0.020  1.531
 BR7  C    C04  single  1.539  0.020  1.539
 BR7  C04  C06  single  1.531  0.020  1.531
 BR7  C04  C05  single  1.522  0.020  1.522
 BR7  C01  H1   single  0.970  0.020  1.090
 BR7  C01  H2   single  0.970  0.020  1.090
 BR7  C01  H3   single  0.970  0.020  1.090
 BR7  C03  H4   single  0.970  0.020  1.090
 BR7  C03  H5   single  0.970  0.020  1.090
 BR7  C05  H6   single  0.970  0.020  1.090
 BR7  C05  H7   single  0.970  0.020  1.090
 BR7  C05  H8   single  0.970  0.020  1.090
 BR7  C06  H9   single  0.970  0.020  1.090
 BR7  C06  H10  single  0.970  0.020  1.090
 BR7  N    H12  single  0.890  0.020  1.040
 BR7  N    H13  single  0.890  0.020  1.040
 BR7  C08  H14  single  0.970  0.020  1.090
 BR7  C08  H15  single  0.970  0.020  1.090
 BR7  C09  H16  single  0.970  0.020  1.090
 BR7  C09  H17  single  0.970  0.020  1.090
 BR7  C11  H18  single  0.970  0.020  1.090
 BR7  C11  H19  single  0.970  0.020  1.090
 BR7  C    H20  single  0.970  0.020  1.090
 BR7  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
 BR7  H3   C01  H2   107.85  3.000
 BR7  H3   C01  H1   107.78  3.000
 BR7  H2   C01  H1   107.69  3.000
 BR7  H3   C01  C02  111.16  3.000
 BR7  H2   C01  C02  111.17  3.000
 BR7  H1   C01  C02  111.03  3.000
 BR7  C11  C02  C08  108.82  3.000
 BR7  C08  C02  C03  108.57  3.000
 BR7  C11  C02  C03  108.74  3.000
 BR7  C03  C02  C01  110.70  3.000
 BR7  C08  C02  C01  110.45  3.000
 BR7  C11  C02  C01  109.51  3.000
 BR7  H5   C03  H4   106.58  3.000
 BR7  H5   C03  C04  109.55  3.000
 BR7  H4   C03  C04  109.83  3.000
 BR7  H5   C03  C02  109.57  3.000
 BR7  H4   C03  C02  109.97  3.000
 BR7  C04  C03  C02  111.23  3.000
 BR7  C    C04  C06  108.74  3.000
 BR7  C06  C04  C05  110.38  3.000
 BR7  C    C04  C05  109.48  3.000
 BR7  C05  C04  C03  110.80  3.000
 BR7  C06  C04  C03  108.60  3.000
 BR7  C    C04  C03  108.79  3.000
 BR7  H8   C05  H7   107.79  3.000
 BR7  H8   C05  H6   107.69  3.000
 BR7  H7   C05  H6   107.77  3.000
 BR7  H8   C05  C04  111.29  3.000
 BR7  H7   C05  C04  111.08  3.000
 BR7  H6   C05  C04  111.05  3.000
 BR7  H10  C06  H9   106.83  3.000
 BR7  H10  C06  C07  109.34  3.000
 BR7  H9   C06  C07  109.58  3.000
 BR7  H10  C06  C04  110.10  3.000
 BR7  H9   C06  C04  109.71  3.000
 BR7  C07  C06  C04  111.18  3.000
 BR7  C09  C07  C08  108.42  3.000
 BR7  C09  C07  N    112.69  3.000
 BR7  C08  C07  N    109.18  3.000
 BR7  N    C07  C06  109.02  3.000
 BR7  C09  C07  C06  108.41  3.000
 BR7  C08  C07  C06  109.07  3.000
 BR7  H13  N    H12  105.69  3.000
 BR7  H13  N    C07  109.60  3.000
 BR7  H12  N    C07  109.76  3.000
 BR7  H15  C08  H14  106.71  3.000
 BR7  H15  C08  C07  109.63  3.000
 BR7  H14  C08  C07  109.41  3.000
 BR7  H15  C08  C02  109.76  3.000
 BR7  H14  C08  C02  110.03  3.000
 BR7  C07  C08  C02  111.18  3.000
 BR7  H17  C09  H16  107.69  3.000
 BR7  H17  C09  C10  110.56  3.000
 BR7  H16  C09  C10  110.51  3.000
 BR7  H17  C09  C07  109.46  3.000
 BR7  H16  C09  C07  109.45  3.000
 BR7  C10  C09  C07  109.13  3.000
 BR7  C    C10  C11  110.72  3.000
 BR7  C    C10  BR   108.39  3.000
 BR7  C11  C10  BR   108.34  3.000
 BR7  C    C10  C09  110.42  3.000
 BR7  BR   C10  C09  108.39  3.000
 BR7  C11  C10  C09  110.49  3.000
 BR7  H19  C11  H18  107.60  3.000
 BR7  H19  C11  C10  110.68  3.000
 BR7  H18  C11  C10  110.51  3.000
 BR7  H19  C11  C02  109.64  3.000
 BR7  H18  C11  C02  109.52  3.000
 BR7  C10  C11  C02  108.88  3.000
 BR7  H21  C    H20  107.50  3.000
 BR7  H21  C    C10  110.48  3.000
 BR7  H20  C    C10  110.82  3.000
 BR7  H21  C    C04  109.45  3.000
 BR7  H20  C    C04  109.68  3.000
 BR7  C10  C    C04  108.90  3.000

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
 BR7  chir_01  C02  C11  C08  C03  negativ
 BR7  chir_02  C04  C03  C06  C05  positiv
 BR7  chir_03  C07  C06  C09  C08  positiv
 BR7  chir_04  C10  C11  C09  C    positiv

