# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 06:28:56 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(cc1)C(=O)Nc2ccc3CCNCCc3c2
#
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
 NF5  NF5  4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide  ligand  38  21  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NF5
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
 NF5  BR1   BR  BR    0  -0.018  -6.2817   0.6511  -0.2838
 NF5  C2    C   CR6   0  -0.107  -4.4334   0.3223  -0.1501
 NF5  C3    C   CR16  0  -0.194  -3.9331  -0.9256  -0.4957
 NF5  C4    C   CR16  0  -0.238  -2.5737  -1.1621  -0.3893
 NF5  C5    C   CR6   0  -0.035  -1.7065  -0.1599   0.0361
 NF5  C6    C   CR16  0  -0.261  -2.2300   1.0809   0.3870
 NF5  C7    C   CR16  0  -0.190  -3.5911   1.3277   0.2990
 NF5  C8    C   C     0   0.534  -0.2528  -0.4843   0.1432
 NF5  O9    O   O     0  -0.449   0.1229  -1.6150   0.3908
 NF5  N10   N   NH1   0  -0.754   0.5764   0.5694  -0.0691
 NF5  C11   C   CR6   0   0.392   1.9734   0.6274   0.0029
 NF5  C12   C   CR16  0  -0.337   2.5781   1.8151  -0.4006
 NF5  C13   C   CR16  0  -0.292   3.9538   1.9476  -0.3440
 NF5  C14   C   CR6   0   0.082   4.7711   0.9190   0.1092
 NF5  C15   C   CH2   0  -0.507   6.2640   1.0943   0.1391
 NF5  C16   C   CH2   0  -0.276   7.0361   0.1113  -0.7415
 NF5  N17   N   NH1   0  -0.563   7.1884  -1.1892  -0.1253
 NF5  C20   C   CH2   0  -0.278   5.9811  -1.9817  -0.0248
 NF5  C21   C   CH2   0  -0.512   4.9918  -1.4319   1.0035
 NF5  C22   C   CR6   0   0.135   4.1643  -0.2734   0.5158
 NF5  C23   C   CR16  0  -0.372   2.7811  -0.4116   0.4611
 NF5  H3    H   HCR6  0   0.263  -4.5870  -1.7135  -0.8426
 NF5  H4    H   HCR6  0   0.257  -2.1881  -2.1373  -0.6527
 NF5  H6    H   HCR6  0   0.241  -1.5979   1.8732   0.7674
 NF5  H7    H   HCR6  0   0.265  -3.9766   2.2954   0.5870
 NF5  HN10  H   HNH1  0   0.393   0.1412   1.4128  -0.4066
 NF5  H12   H   HCR6  0   0.230   1.9794   2.6438  -0.7599
 NF5  H13   H   HCR6  0   0.227   4.3979   2.8820  -0.6654
 NF5  H15   H   HCH2  0   0.231   6.5022   2.1083  -0.1886
 NF5  H15A  H   HCH2  0   0.240   6.6437   1.0016   1.1618
 NF5  H16   H   HCH2  0   0.188   6.5555   0.0689  -1.7328
 NF5  H16A  H   HCH2  0   0.222   8.0396   0.5126  -0.8972
 NF5  HN17  H   HNH1  0   0.330   7.8872  -1.7142  -0.6315
 NF5  H20   H   HCH2  0   0.191   5.4591  -2.1038  -0.9880
 NF5  H20A  H   HCH2  0   0.222   6.2795  -2.9811   0.2986
 NF5  H21   H   HCH2  0   0.236   4.3219  -2.2404   1.3018
 NF5  H21A  H   HCH2  0   0.242   5.5537  -1.1493   1.8993
 NF5  H23   H   HCR6  0   0.264   2.3397  -1.3410   0.7823

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
 NF5  BR1  C2    single    1.882  0.020  1.882
 NF5  C2   C3    aromatic  1.388  0.020  1.388
 NF5  C2   C7    aromatic  1.386  0.020  1.386
 NF5  C3   C4    aromatic  1.384  0.020  1.384
 NF5  C4   C5    aromatic  1.392  0.020  1.392
 NF5  C5   C6    aromatic  1.392  0.020  1.392
 NF5  C5   C8    single    1.493  0.020  1.493
 NF5  C6   C7    aromatic  1.386  0.020  1.386
 NF5  C8   O9    double    1.217  0.020  1.217
 NF5  C8   N10   single    1.358  0.020  1.358
 NF5  N10  C11   single    1.400  0.020  1.400
 NF5  C11  C12   aromatic  1.393  0.020  1.393
 NF5  C11  C23   aromatic  1.393  0.020  1.393
 NF5  C12  C13   aromatic  1.383  0.020  1.383
 NF5  C13  C14   aromatic  1.390  0.020  1.390
 NF5  C14  C15   single    1.503  0.020  1.503
 NF5  C14  C22   aromatic  1.398  0.020  1.398
 NF5  C15  C16   single    1.529  0.020  1.529
 NF5  C16  N17   single    1.447  0.020  1.447
 NF5  N17  C20   single    1.448  0.020  1.448
 NF5  C20  C21   single    1.529  0.020  1.529
 NF5  C21  C22   single    1.505  0.020  1.505
 NF5  C22  C23   aromatic  1.391  0.020  1.391
 NF5  C3   H3    single    0.930  0.020  1.080
 NF5  C4   H4    single    0.930  0.020  1.080
 NF5  C6   H6    single    0.930  0.020  1.080
 NF5  C7   H7    single    0.930  0.020  1.080
 NF5  N10  HN10  single    0.860  0.020  1.020
 NF5  C12  H12   single    0.930  0.020  1.080
 NF5  C13  H13   single    0.930  0.020  1.080
 NF5  C15  H15   single    0.970  0.020  1.090
 NF5  C15  H15A  single    0.970  0.020  1.090
 NF5  C16  H16   single    0.970  0.020  1.090
 NF5  C16  H16A  single    0.970  0.020  1.090
 NF5  N17  HN17  single    0.890  0.020  1.040
 NF5  C20  H20   single    0.970  0.020  1.090
 NF5  C20  H20A  single    0.970  0.020  1.090
 NF5  C21  H21   single    0.970  0.020  1.090
 NF5  C21  H21A  single    0.970  0.020  1.090
 NF5  C23  H23   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
 NF5  C7    C2   C3   120.90  3.000
 NF5  C7    C2   BR1  119.53  3.000
 NF5  C3    C2   BR1  119.56  3.000
 NF5  H3    C3   C4   119.62  3.000
 NF5  H3    C3   C2   121.13  3.000
 NF5  C4    C3   C2   119.24  3.000
 NF5  H4    C4   C5   120.11  3.000
 NF5  H4    C4   C3   119.06  3.000
 NF5  C5    C4   C3   120.82  3.000
 NF5  C8    C5   C6   122.80  3.000
 NF5  C8    C5   C4   118.16  3.000
 NF5  C6    C5   C4   118.99  3.000
 NF5  H6    C6   C7   117.73  3.000
 NF5  H6    C6   C5   121.44  3.000
 NF5  C7    C6   C5   120.80  3.000
 NF5  H7    C7   C6   119.53  3.000
 NF5  H7    C7   C2   121.26  3.000
 NF5  C6    C7   C2   119.21  3.000
 NF5  N10   C8   O9   124.36  3.000
 NF5  N10   C8   C5   114.51  3.000
 NF5  O9    C8   C5   121.13  3.000
 NF5  HN10  N10  C11  114.43  3.000
 NF5  HN10  N10  C8   116.00  3.000
 NF5  C11   N10  C8   129.32  3.000
 NF5  C23   C11  C12  118.65  3.000
 NF5  C23   C11  N10  124.36  3.000
 NF5  C12   C11  N10  116.98  3.000
 NF5  H12   C12  C13  119.32  3.000
 NF5  H12   C12  C11  120.56  3.000
 NF5  C13   C12  C11  120.12  3.000
 NF5  H13   C13  C14  119.61  3.000
 NF5  H13   C13  C12  118.57  3.000
 NF5  C14   C13  C12  121.82  3.000
 NF5  C22   C14  C15  121.64  3.000
 NF5  C22   C14  C13  118.08  3.000
 NF5  C15   C14  C13  120.27  3.000
 NF5  H15A  C15  H15  106.46  3.000
 NF5  H15A  C15  C16  107.97  3.000
 NF5  H15   C15  C16  108.30  3.000
 NF5  H15A  C15  C14  110.68  3.000
 NF5  H15   C15  C14  108.59  3.000
 NF5  C16   C15  C14  114.52  3.000
 NF5  H16A  C16  H16  106.65  3.000
 NF5  H16A  C16  N17  107.11  3.000
 NF5  H16   C16  N17  113.22  3.000
 NF5  H16A  C16  C15  108.06  3.000
 NF5  H16   C16  C15  108.81  3.000
 NF5  N17   C16  C15  112.69  3.000
 NF5  HN17  N17  C20  109.10  3.000
 NF5  HN17  N17  C16  109.06  3.000
 NF5  C20   N17  C16  115.71  3.000
 NF5  H20A  C20  H20  106.67  3.000
 NF5  H20A  C20  C21  107.86  3.000
 NF5  H20   C20  C21  108.72  3.000
 NF5  H20A  C20  N17  107.08  3.000
 NF5  H20   C20  N17  113.26  3.000
 NF5  C21   C20  N17  112.92  3.000
 NF5  H21A  C21  H21  106.42  3.000
 NF5  H21A  C21  C22  110.41  3.000
 NF5  H21   C21  C22  108.74  3.000
 NF5  H21A  C21  C20  108.12  3.000
 NF5  H21   C21  C20  108.33  3.000
 NF5  C22   C21  C20  114.49  3.000
 NF5  C23   C22  C21  118.88  3.000
 NF5  C23   C22  C14  120.31  3.000
 NF5  C21   C22  C14  120.80  3.000
 NF5  H23   C23  C22  118.76  3.000
 NF5  H23   C23  C11  120.23  3.000
 NF5  C22   C23  C11  121.01  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
 NF5  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 NF5  CONST_02  C5    C6   C7   C2      0.00   0.0  0
 NF5  CONST_03  C6    C7   C2   C3      0.00   0.0  0
 NF5  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 NF5  CONST_05  C7    C2   C3   C4      0.00   0.0  0
 NF5  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 NF5  CONST_07  C14   C13  C12  C11     0.00   0.0  0
 NF5  CONST_08  C14   C22  C23  C11     0.00   0.0  0
 NF5  CONST_09  C22   C23  C11  C12     0.00   0.0  0
 NF5  CONST_10  C22   C14  C13  C12     0.00   0.0  0
 NF5  CONST_11  C23   C11  C12  C13     0.00   0.0  0
 NF5  CONST_12  C23   C22  C14  C13     0.00   0.0  0
 NF5  CONST_13  C4    C3   C2   BR1   180.00   0.0  0
 NF5  CONST_14  C6    C7   C2   BR1   180.00   0.0  0
 NF5  CONST_15  C8    C5   C4   C3    180.00   0.0  0
 NF5  CONST_16  C8    C5   C6   C7    180.00   0.0  0
 NF5  CONST_17  C13   C12  C11  N10   180.00   0.0  0
 NF5  CONST_18  C22   C23  C11  N10   180.00   0.0  0
 NF5  CONST_19  H4    C4   C3   C2    180.00   0.0  0
 NF5  CONST_20  H6    C6   C7   C2    180.00   0.0  0
 NF5  CONST_21  H7    C7   C2   C3    180.00   0.0  0
 NF5  CONST_22  H3    C3   C4   C5    180.00   0.0  0
 NF5  CONST_23  H13   C13  C12  C11   180.00   0.0  0
 NF5  CONST_24  H23   C23  C11  C12   180.00   0.0  0
 NF5  CONST_25  H12   C12  C13  C14   180.00   0.0  0
 NF5  CONST_26  C11   N10  C8   C5    180.00   0.0  0
 NF5  CONST_27  C12   C11  N10  C8    180.00   0.0  0
 NF5  CONST_28  C23   C11  N10  C8      0.00   0.0  0
 NF5  CONST_29  HN10  N10  C11  C12     0.00   0.0  0
 NF5  CONST_30  C11   N10  C8   O9      0.00   0.0  0
 NF5  Var_01    C16   C15  C14  C13  -118.57  30.0  1
 NF5  Var_02    N17   C16  C15  C14   -79.58  30.0  1
 NF5  Var_03    C20   C21  C22  C14   -60.74  30.0  1
 NF5  Var_04    C20   N17  C16  C15    70.58  30.0  1
 NF5  Var_05    C21   C20  N17  C16   -70.74  30.0  1
 NF5  Var_06    C22   C21  C20  N17    79.91  30.0  1
 NF5  Var_07    O9    C8   C5   C4    -29.23  30.0  2

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
 NF5  plan-1  BR1   0.020
 NF5  plan-1  C2    0.020
 NF5  plan-1  C3    0.020
 NF5  plan-1  C4    0.020
 NF5  plan-1  C5    0.020
 NF5  plan-1  C6    0.020
 NF5  plan-1  C7    0.020
 NF5  plan-1  C8    0.020
 NF5  plan-1  H3    0.020
 NF5  plan-1  H4    0.020
 NF5  plan-1  H6    0.020
 NF5  plan-1  H7    0.020
 NF5  plan-2  N10   0.020
 NF5  plan-2  C11   0.020
 NF5  plan-2  C12   0.020
 NF5  plan-2  C13   0.020
 NF5  plan-2  C14   0.020
 NF5  plan-2  C15   0.020
 NF5  plan-2  C21   0.020
 NF5  plan-2  C22   0.020
 NF5  plan-2  C23   0.020
 NF5  plan-2  H12   0.020
 NF5  plan-2  H13   0.020
 NF5  plan-2  H23   0.020
 NF5  plan-3  C5    0.020
 NF5  plan-3  C8    0.020
 NF5  plan-3  O9    0.020
 NF5  plan-3  N10   0.020
 NF5  plan-3  C11   0.020
 NF5  plan-3  HN10  0.020

