# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 11:51:36 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc(cc1)C(=O)NCCCCCCC(=O)NO
#
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
 B3N  B3N  4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide  ligand  47  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B3N
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
 B3N  O23   O  O     0  -0.509    2.0680  -2.5704  -0.2294
 B3N  C13   C  C     0   0.536    2.1615  -1.3498  -0.1243
 B3N  C14   C  CR6   0  -0.082    3.4846  -0.6790  -0.0586
 B3N  C15   C  CR16  0  -0.256    4.6136  -1.4543   0.2090
 B3N  C16   C  CR16  0  -0.347    5.8768  -0.9061   0.2738
 B3N  C17   C  CR6   0   0.400    6.0839   0.4723   0.0523
 B3N  N20   N  NT    0  -0.501    7.3254   1.0213   0.1016
 B3N  C22   C  CH3   0  -0.538    8.4731   0.1925   0.3893
 B3N  C21   C  CH3   0  -0.537    7.5118   2.4229  -0.1963
 B3N  C18   C  CR16  0  -0.345    4.9423   1.2521  -0.2302
 B3N  C19   C  CR16  0  -0.281    3.6850   0.6843  -0.2808
 B3N  N12   N  NH1   0  -0.669    1.0707  -0.5656  -0.0645
 B3N  C10   C  CH2   0  -0.231   -0.2707  -1.1091  -0.1045
 B3N  C9    C  CH2   0  -0.474   -1.3090  -0.0003  -0.1250
 B3N  C8    C  CH2   0  -0.417   -2.7247  -0.5603  -0.1720
 B3N  C7    C  CH2   0  -0.416   -3.7964   0.5209  -0.1764
 B3N  C6    C  CH2   0  -0.417   -5.2061  -0.0540  -0.2233
 B3N  C5    C  CH2   0  -0.586   -6.2697   1.0377  -0.2223
 B3N  C1    C  C     0   0.529   -7.6721   0.4834  -0.3077
 B3N  O2    O  O     0  -0.480   -8.0011  -0.3894  -1.0921
 B3N  N3    N  NH1   0  -0.378   -8.5209   1.0327   0.5843
 B3N  O4    O  OH1   0  -0.546   -9.8591   0.7917   0.4854
 B3N  H15   H  HCR6  0   0.250    4.5016  -2.5181   0.3732
 B3N  H16   H  HCR6  0   0.268    6.7093  -1.5613   0.4887
 B3N  H221  H  HCH3  0   0.235    8.6304  -0.5781  -0.3710
 B3N  H222  H  HCH3  0   0.259    9.3646   0.8122   0.4214
 B3N  H223  H  HCH3  0   0.238    8.3850  -0.3045   1.3585
 B3N  H211  H  HCH3  0   0.236    7.0165   3.0704   0.5328
 B3N  H212  H  HCH3  0   0.259    8.5724   2.6557  -0.1772
 B3N  H213  H  HCH3  0   0.237    7.1336   2.6835  -1.1882
 B3N  H18   H  HCR6  0   0.271    5.0317   2.3121  -0.4194
 B3N  H19   H  HCR6  0   0.247    2.8563   1.3390  -0.5235
 B3N  H12   H  HNH1  0   0.403    1.1701   0.4090   0.1639
 B3N  H101  H  HCH2  0   0.230   -0.3820  -1.7351  -0.9932
 B3N  H102  H  HCH2  0   0.225   -0.4426  -1.7601   0.7592
 B3N  H91   H  HCH2  0   0.227   -1.1946   0.6296   0.7638
 B3N  H92   H  HCH2  0   0.229   -1.1395   0.6473  -0.9911
 B3N  H81   H  HCH2  0   0.217   -2.8372  -1.1879  -1.0623
 B3N  H82   H  HCH2  0   0.217   -2.8800  -1.2222   0.6865
 B3N  H71   H  HCH2  0   0.215   -3.6863   1.1479   0.7149
 B3N  H72   H  HCH2  0   0.216   -3.6458   1.1845  -1.0347
 B3N  H61   H  HCH2  0   0.227   -5.3179  -0.6761  -1.1145
 B3N  H62   H  HCH2  0   0.227   -5.3573  -0.7141   0.6366
 B3N  H51   H  HCH2  0   0.251   -6.1529   1.6724   0.6600
 B3N  H52   H  HCH2  0   0.269   -6.1281   1.6921  -1.0886
 B3N  H24   H  HNH1  0   0.414   -8.2830   1.8679   1.1001
 B3N  H25   H  HOH1  0   0.477  -10.0564   0.1091   1.1391

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
 B3N  O23  C13   double    1.229  0.020  1.229
 B3N  C13  C14   single    1.485  0.020  1.485
 B3N  C13  N12   single    1.345  0.020  1.345
 B3N  C14  C15   aromatic  1.395  0.020  1.395
 B3N  C14  C19   aromatic  1.396  0.020  1.396
 B3N  C15  C16   aromatic  1.379  0.020  1.379
 B3N  C15  H15   single    0.930  0.020  1.080
 B3N  C16  C17   aromatic  1.411  0.020  1.411
 B3N  C16  H16   single    0.930  0.020  1.080
 B3N  C17  N20   single    1.358  0.020  1.358
 B3N  C17  C18   aromatic  1.411  0.020  1.411
 B3N  N20  C22   single    1.445  0.020  1.445
 B3N  N20  C21   single    1.445  0.020  1.445
 B3N  C22  H221  single    0.970  0.020  1.090
 B3N  C22  H222  single    0.970  0.020  1.090
 B3N  C22  H223  single    0.970  0.020  1.090
 B3N  C21  H211  single    0.970  0.020  1.090
 B3N  C21  H212  single    0.970  0.020  1.090
 B3N  C21  H213  single    0.970  0.020  1.090
 B3N  C18  C19   aromatic  1.381  0.020  1.381
 B3N  C18  H18   single    0.930  0.020  1.080
 B3N  C19  H19   single    0.930  0.020  1.080
 B3N  N12  C10   single    1.448  0.020  1.448
 B3N  N12  H12   single    0.860  0.020  1.020
 B3N  C10  C9    single    1.519  0.020  1.519
 B3N  C10  H101  single    0.970  0.020  1.090
 B3N  C10  H102  single    0.970  0.020  1.090
 B3N  C9   C8    single    1.523  0.020  1.523
 B3N  C9   H91   single    0.970  0.020  1.090
 B3N  C9   H92   single    0.970  0.020  1.090
 B3N  C8   C7    single    1.522  0.020  1.522
 B3N  C8   H81   single    0.970  0.020  1.090
 B3N  C8   H82   single    0.970  0.020  1.090
 B3N  C7   C6    single    1.523  0.020  1.523
 B3N  C7   H71   single    0.970  0.020  1.090
 B3N  C7   H72   single    0.970  0.020  1.090
 B3N  C6   C5    single    1.524  0.020  1.524
 B3N  C6   H61   single    0.970  0.020  1.090
 B3N  C6   H62   single    0.970  0.020  1.090
 B3N  C5   C1    single    1.510  0.020  1.510
 B3N  C5   H51   single    0.970  0.020  1.090
 B3N  C5   H52   single    0.970  0.020  1.090
 B3N  C1   O2    double    1.219  0.020  1.219
 B3N  C1   N3    single    1.348  0.020  1.348
 B3N  N3   O4    single    1.363  0.020  1.363
 B3N  N3   H24   single    0.890  0.020  1.040
 B3N  O4   H25   single    0.850  0.020  0.980

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
 B3N  N12   C13  C14   117.22  3.000
 B3N  N12   C13  O23   121.43  3.000
 B3N  C14   C13  O23   121.35  3.000
 B3N  C19   C14  C15   117.20  3.000
 B3N  C19   C14  C13   124.20  3.000
 B3N  C15   C14  C13   118.58  3.000
 B3N  H15   C15  C16   118.59  3.000
 B3N  H15   C15  C14   119.44  3.000
 B3N  C16   C15  C14   121.97  3.000
 B3N  H16   C16  C17   120.67  3.000
 B3N  H16   C16  C15   118.30  3.000
 B3N  C17   C16  C15   121.03  3.000
 B3N  C18   C17  N20   121.56  3.000
 B3N  C18   C17  C16   116.90  3.000
 B3N  N20   C17  C16   121.54  3.000
 B3N  C21   N20  C22   119.68  3.000
 B3N  C21   N20  C17   120.16  3.000
 B3N  C22   N20  C17   120.10  3.000
 B3N  H223  C22  H222  107.43  3.000
 B3N  H223  C22  H221  107.92  3.000
 B3N  H222  C22  H221  107.72  3.000
 B3N  H223  C22  N20   111.93  3.000
 B3N  H222  C22  N20   109.30  3.000
 B3N  H221  C22  N20   112.34  3.000
 B3N  H213  C21  H212  107.62  3.000
 B3N  H213  C21  H211  107.88  3.000
 B3N  H212  C21  H211  107.68  3.000
 B3N  H213  C21  N20   111.94  3.000
 B3N  H212  C21  N20   109.29  3.000
 B3N  H211  C21  N20   112.24  3.000
 B3N  H18   C18  C19   118.19  3.000
 B3N  H18   C18  C17   120.69  3.000
 B3N  C19   C18  C17   121.12  3.000
 B3N  H19   C19  C18   117.14  3.000
 B3N  H19   C19  C14   121.06  3.000
 B3N  C18   C19  C14   121.79  3.000
 B3N  H12   N12  C10   117.49  3.000
 B3N  H12   N12  C13   119.67  3.000
 B3N  C10   N12  C13   122.10  3.000
 B3N  H102  C10  H101  106.55  3.000
 B3N  H102  C10  C9    109.70  3.000
 B3N  H101  C10  C9    109.73  3.000
 B3N  H102  C10  N12   110.29  3.000
 B3N  H101  C10  N12   109.39  3.000
 B3N  C9    C10  N12   111.08  3.000
 B3N  H92   C9   H91   106.60  3.000
 B3N  H92   C9   C8    109.69  3.000
 B3N  H91   C9   C8    109.48  3.000
 B3N  H92   C9   C10   109.67  3.000
 B3N  H91   C9   C10   109.72  3.000
 B3N  C8    C9   C10   111.55  3.000
 B3N  H82   C8   H81   106.04  3.000
 B3N  H82   C8   C7    109.37  3.000
 B3N  H81   C8   C7    109.41  3.000
 B3N  H82   C8   C9    109.26  3.000
 B3N  H81   C8   C9    109.35  3.000
 B3N  C7    C8   C9    113.16  3.000
 B3N  H72   C7   H71   106.08  3.000
 B3N  H72   C7   C6    109.38  3.000
 B3N  H71   C7   C6    109.52  3.000
 B3N  H72   C7   C8    109.62  3.000
 B3N  H71   C7   C8    109.48  3.000
 B3N  C6    C7   C8    112.56  3.000
 B3N  H62   C6   H61   106.46  3.000
 B3N  H62   C6   C5    109.58  3.000
 B3N  H61   C6   C5    109.69  3.000
 B3N  H62   C6   C7    109.34  3.000
 B3N  H61   C6   C7    109.55  3.000
 B3N  C5    C6   C7    112.05  3.000
 B3N  H52   C5   H51   106.13  3.000
 B3N  H52   C5   C1    107.13  3.000
 B3N  H51   C5   C1    110.97  3.000
 B3N  H52   C5   C6    109.72  3.000
 B3N  H51   C5   C6    109.99  3.000
 B3N  C1    C5   C6    112.64  3.000
 B3N  N3    C1   O2    123.21  3.000
 B3N  N3    C1   C5    113.42  3.000
 B3N  O2    C1   C5    123.36  3.000
 B3N  H24   N3   O4    114.48  3.000
 B3N  H24   N3   C1    121.77  3.000
 B3N  O4    N3   C1    119.86  3.000
 B3N  H25   O4   N3    106.05  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
 B3N  CONST_01  C17   C16  C15  C14     0.00   0.0  0
 B3N  CONST_02  C17   C18  C19  C14     0.00   0.0  0
 B3N  CONST_03  C18   C19  C14  C15     0.00   0.0  0
 B3N  CONST_04  C18   C17  C16  C15     0.00   0.0  0
 B3N  CONST_05  C19   C14  C15  C16     0.00   0.0  0
 B3N  CONST_06  C19   C18  C17  C16     0.00   0.0  0
 B3N  CONST_07  C16   C15  C14  C13   180.00   0.0  0
 B3N  CONST_08  C18   C19  C14  C13   180.00   0.0  0
 B3N  CONST_09  N20   C17  C16  C15   180.00   0.0  0
 B3N  CONST_10  C19   C18  C17  N20   180.00   0.0  0
 B3N  CONST_11  H16   C16  C15  C14   180.00   0.0  0
 B3N  CONST_12  H18   C18  C19  C14   180.00   0.0  0
 B3N  CONST_13  H19   C19  C14  C15   180.00   0.0  0
 B3N  CONST_14  H15   C15  C16  C17   180.00   0.0  0
 B3N  CONST_15  C22   N20  C17  C16     0.00   0.0  0
 B3N  CONST_16  C21   N20  C17  C16   180.00   0.0  0
 B3N  CONST_17  C18   C17  N20  C22   180.00   0.0  0
 B3N  CONST_18  C18   C17  N20  C21     0.00   0.0  0
 B3N  CONST_19  C10   N12  C13  C14   180.00   0.0  0
 B3N  CONST_20  H12   N12  C13  C14     0.00   0.0  0
 B3N  CONST_21  C10   N12  C13  O23     0.00   0.0  0
 B3N  CONST_22  O4    N3   C1   C5    180.00   0.0  0
 B3N  CONST_23  O4    N3   C1   O2      0.00   0.0  0
 B3N  CONST_24  H24   N3   C1   C5      0.00   0.0  0
 B3N  Var_01    C15   C14  C13  O23   -15.41  30.0  2
 B3N  Var_02    H221  C22  N20  C17    62.54  30.0  3
 B3N  Var_03    H211  C21  N20  C17    64.81  30.0  3
 B3N  Var_04    C9    C10  N12  C13  -175.78  30.0  3
 B3N  Var_05    C8    C9   C10  N12   179.80  30.0  3
 B3N  Var_06    C7    C8   C9   C10   179.29  30.0  3
 B3N  Var_07    C6    C7   C8   C9   -179.99  30.0  3
 B3N  Var_08    C5    C6   C7   C8    179.80  30.0  3
 B3N  Var_09    C1    C5   C6   C7    178.39  30.0  3
 B3N  Var_10    O2    C1   C5   C6    -45.87  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
 B3N  plan-1  C13  0.020
 B3N  plan-1  C14  0.020
 B3N  plan-1  C15  0.020
 B3N  plan-1  C16  0.020
 B3N  plan-1  C17  0.020
 B3N  plan-1  N20  0.020
 B3N  plan-1  C18  0.020
 B3N  plan-1  C19  0.020
 B3N  plan-1  H15  0.020
 B3N  plan-1  H16  0.020
 B3N  plan-1  H18  0.020
 B3N  plan-1  H19  0.020
 B3N  plan-2  O23  0.020
 B3N  plan-2  C13  0.020
 B3N  plan-2  C14  0.020
 B3N  plan-2  N12  0.020
 B3N  plan-2  C10  0.020
 B3N  plan-2  H12  0.020
 B3N  plan-3  C5   0.020
 B3N  plan-3  C1   0.020
 B3N  plan-3  O2   0.020
 B3N  plan-3  N3   0.020
 B3N  plan-3  O4   0.020
 B3N  plan-3  H24  0.020
 B3N  plan-4  C17  0.020
 B3N  plan-4  N20  0.020
 B3N  plan-4  C22  0.020
 B3N  plan-4  C21  0.020

