# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 20:38:23 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 2-aminoethyl diphenylborinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCOB(c1ccccc1)c2ccccc2
#
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
 FZ4  FZ4  '2-aminoethyl diphenylborinate'  ligand  33  17  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FZ4
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
 FZ4  B01  B  B     0   0.597  -0.0845   0.2260  -0.0711
 FZ4  C02  C  CR6   0  -0.103   1.4835   0.1825  -0.0932
 FZ4  C03  C  CR16  0  -0.318   2.2428   1.3004   0.2740
 FZ4  C04  C  CR16  0  -0.238   3.6293   1.2665   0.2612
 FZ4  C05  C  CR16  0  -0.270   4.2920   0.1104  -0.1355
 FZ4  C06  C  CR16  0  -0.235   3.5611  -1.0075  -0.5149
 FZ4  C07  C  CR16  0  -0.323   2.1733  -0.9694  -0.4852
 FZ4  C08  C  CR6   0  -0.136  -0.9296  -1.0983  -0.0098
 FZ4  C09  C  CR16  0  -0.323  -0.6220  -2.0862   0.9314
 FZ4  C10  C  CR16  0  -0.236  -1.3486  -3.2674   1.0035
 FZ4  C11  C  CR16  0  -0.271  -2.3870  -3.4983   0.1108
 FZ4  C12  C  CR16  0  -0.241  -2.7006  -2.5383  -0.8430
 FZ4  C13  C  CR16  0  -0.313  -1.9859  -1.3494  -0.8918
 FZ4  C15  C  CH2   0  -0.169  -2.0166   1.7467   0.0576
 FZ4  C16  C  CH2   0  -0.303  -2.1958   3.1633   0.5569
 FZ4  N17  N  NH2   0  -0.795  -1.7143   4.1410  -0.4034
 FZ4  O14  O  O2    0  -0.415  -0.6368   1.4561  -0.0982
 FZ4  H1   H  HCR6  0   0.250   1.7429   2.2105   0.5825
 FZ4  H2   H  HCR6  0   0.253   4.1955   2.1395   0.5602
 FZ4  H3   H  HCR6  0   0.258   5.3742   0.0825  -0.1499
 FZ4  H4   H  HCR6  0   0.253   4.0715  -1.9086  -0.8305
 FZ4  H5   H  HCR6  0   0.251   1.6196  -1.8516  -0.7838
 FZ4  H6   H  HCR6  0   0.253   0.1959  -1.9322   1.6257
 FZ4  H7   H  HCR6  0   0.254  -1.0989  -4.0122   1.7485
 FZ4  H8   H  HCR6  0   0.257  -2.9475  -4.4234   0.1552
 FZ4  H9   H  HCR6  0   0.254  -3.5045  -2.7131  -1.5467
 FZ4  H10  H  HCR6  0   0.249  -2.2505  -0.6155  -1.6436
 FZ4  H11  H  HCH2  0   0.224  -2.4835   1.0544   0.7634
 FZ4  H12  H  HCH2  0   0.220  -2.5282   1.6270  -0.9029
 FZ4  H13  H  HCH2  0   0.203  -3.2590   3.2757   0.8131
 FZ4  H14  H  HCH2  0   0.226  -1.6403   3.2861   1.4901
 FZ4  H15  H  HNH2  0   0.339  -2.3367   4.1641  -1.2021
 FZ4  H16  H  HNH2  0   0.349  -1.7636   5.0646   0.0063

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
 FZ4  C15  C16  single    1.513  0.020  1.513
 FZ4  C15  O14  single    1.419  0.020  1.419
 FZ4  C16  N17  single    1.453  0.020  1.453
 FZ4  C06  C07  aromatic  1.389  0.020  1.389
 FZ4  C06  C05  aromatic  1.388  0.020  1.388
 FZ4  O14  B01  single    1.349  0.020  1.349
 FZ4  C07  C02  aromatic  1.399  0.020  1.399
 FZ4  C05  C04  aromatic  1.390  0.020  1.390
 FZ4  C02  B01  single    1.569  0.020  1.569
 FZ4  C02  C03  aromatic  1.400  0.020  1.400
 FZ4  C04  C03  aromatic  1.387  0.020  1.387
 FZ4  B01  C08  single    1.572  0.020  1.572
 FZ4  C08  C13  aromatic  1.399  0.020  1.399
 FZ4  C08  C09  aromatic  1.399  0.020  1.399
 FZ4  C13  C12  aromatic  1.388  0.020  1.388
 FZ4  C09  C10  aromatic  1.389  0.020  1.389
 FZ4  C12  C11  aromatic  1.389  0.020  1.389
 FZ4  C10  C11  aromatic  1.389  0.020  1.389
 FZ4  C03  H1   single    0.930  0.020  1.080
 FZ4  C04  H2   single    0.930  0.020  1.080
 FZ4  C05  H3   single    0.930  0.020  1.080
 FZ4  C06  H4   single    0.930  0.020  1.080
 FZ4  C07  H5   single    0.930  0.020  1.080
 FZ4  C09  H6   single    0.930  0.020  1.080
 FZ4  C10  H7   single    0.930  0.020  1.080
 FZ4  C11  H8   single    0.930  0.020  1.080
 FZ4  C12  H9   single    0.930  0.020  1.080
 FZ4  C13  H10  single    0.930  0.020  1.080
 FZ4  C15  H11  single    0.970  0.020  1.090
 FZ4  C15  H12  single    0.970  0.020  1.090
 FZ4  C16  H13  single    0.970  0.020  1.090
 FZ4  C16  H14  single    0.970  0.020  1.090
 FZ4  N17  H15  single    0.890  0.020  1.040
 FZ4  N17  H16  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
 FZ4  O14  B01  C08  123.29  3.000
 FZ4  C08  B01  C02  120.96  3.000
 FZ4  O14  B01  C02  115.74  3.000
 FZ4  C07  C02  C03  117.61  3.000
 FZ4  C03  C02  B01  121.07  3.000
 FZ4  C07  C02  B01  121.31  3.000
 FZ4  H1   C03  C04  118.98  3.000
 FZ4  H1   C03  C02  119.68  3.000
 FZ4  C04  C03  C02  121.34  3.000
 FZ4  H2   C04  C05  120.01  3.000
 FZ4  H2   C04  C03  120.03  3.000
 FZ4  C05  C04  C03  119.96  3.000
 FZ4  H3   C05  C06  120.12  3.000
 FZ4  H3   C05  C04  120.10  3.000
 FZ4  C06  C05  C04  119.77  3.000
 FZ4  H4   C06  C07  120.02  3.000
 FZ4  H4   C06  C05  120.11  3.000
 FZ4  C07  C06  C05  119.87  3.000
 FZ4  H5   C07  C06  118.84  3.000
 FZ4  H5   C07  C02  119.72  3.000
 FZ4  C06  C07  C02  121.43  3.000
 FZ4  C13  C08  C09  117.61  3.000
 FZ4  C09  C08  B01  120.20  3.000
 FZ4  C13  C08  B01  122.18  3.000
 FZ4  H6   C09  C10  118.85  3.000
 FZ4  H6   C09  C08  119.77  3.000
 FZ4  C10  C09  C08  121.38  3.000
 FZ4  H7   C10  C11  120.03  3.000
 FZ4  H7   C10  C09  120.01  3.000
 FZ4  C11  C10  C09  119.95  3.000
 FZ4  H8   C11  C12  120.12  3.000
 FZ4  H8   C11  C10  120.19  3.000
 FZ4  C12  C11  C10  119.69  3.000
 FZ4  H9   C12  C13  119.86  3.000
 FZ4  H9   C12  C11  120.16  3.000
 FZ4  C13  C12  C11  119.99  3.000
 FZ4  H10  C13  C12  118.61  3.000
 FZ4  H10  C13  C08  120.02  3.000
 FZ4  C12  C13  C08  121.36  3.000
 FZ4  H12  C15  H11  107.31  3.000
 FZ4  H12  C15  O14  109.62  3.000
 FZ4  H11  C15  O14  110.89  3.000
 FZ4  H12  C15  C16  109.67  3.000
 FZ4  H11  C15  C16  109.22  3.000
 FZ4  O14  C15  C16  110.08  3.000
 FZ4  H14  C16  H13  106.32  3.000
 FZ4  H14  C16  N17  108.69  3.000
 FZ4  H13  C16  N17  113.94  3.000
 FZ4  H14  C16  C15  109.08  3.000
 FZ4  H13  C16  C15  106.69  3.000
 FZ4  N17  C16  C15  111.89  3.000
 FZ4  H16  N17  H15  105.58  3.000
 FZ4  H16  N17  C16  109.31  3.000
 FZ4  H15  N17  C16  109.45  3.000
 FZ4  C15  O14  B01  125.66  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
 FZ4  CONST_01  C05  C06  C07  C02     0.00   0.0  0
 FZ4  CONST_02  C05  C04  C03  C02     0.00   0.0  0
 FZ4  CONST_03  C06  C07  C02  C03     0.00   0.0  0
 FZ4  CONST_04  C06  C05  C04  C03     0.00   0.0  0
 FZ4  CONST_05  C07  C06  C05  C04     0.00   0.0  0
 FZ4  CONST_06  C07  C02  C03  C04     0.00   0.0  0
 FZ4  CONST_07  C11  C12  C13  C08     0.00   0.0  0
 FZ4  CONST_08  C11  C10  C09  C08     0.00   0.0  0
 FZ4  CONST_09  C12  C13  C08  C09     0.00   0.0  0
 FZ4  CONST_10  C12  C11  C10  C09     0.00   0.0  0
 FZ4  CONST_11  C13  C08  C09  C10     0.00   0.0  0
 FZ4  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 FZ4  CONST_13  C06  C07  C02  B01   180.00   0.0  0
 FZ4  CONST_14  C04  C03  C02  B01   180.00   0.0  0
 FZ4  CONST_15  C12  C13  C08  B01   180.00   0.0  0
 FZ4  CONST_16  C10  C09  C08  B01   180.00   0.0  0
 FZ4  CONST_17  H4   C06  C07  C02   180.00   0.0  0
 FZ4  CONST_18  H2   C04  C03  C02   180.00   0.0  0
 FZ4  CONST_19  H5   C07  C02  C03   180.00   0.0  0
 FZ4  CONST_20  H3   C05  C04  C03   180.00   0.0  0
 FZ4  CONST_21  H1   C03  C04  C05   180.00   0.0  0
 FZ4  CONST_22  H9   C12  C13  C08   180.00   0.0  0
 FZ4  CONST_23  H7   C10  C09  C08   180.00   0.0  0
 FZ4  CONST_24  H10  C13  C08  C09   180.00   0.0  0
 FZ4  CONST_25  H8   C11  C10  C09   180.00   0.0  0
 FZ4  CONST_26  H6   C09  C10  C11   180.00   0.0  0
 FZ4  Var_01    C13  C08  B01  C02  -130.04  30.0  2
 FZ4  Var_02    C08  B01  C02  C03  -159.54  30.0  2
 FZ4  Var_03    C16  C15  O14  B01   155.77  30.0  2
 FZ4  Var_04    O14  C15  C16  N17    63.78  30.0  1
 FZ4  Var_05    H15  N17  C16  C15    70.62  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
 FZ4  plan-1  B01  0.020
 FZ4  plan-1  C02  0.020
 FZ4  plan-1  C03  0.020
 FZ4  plan-1  C04  0.020
 FZ4  plan-1  C05  0.020
 FZ4  plan-1  C06  0.020
 FZ4  plan-1  C07  0.020
 FZ4  plan-1  H1   0.020
 FZ4  plan-1  H2   0.020
 FZ4  plan-1  H3   0.020
 FZ4  plan-1  H4   0.020
 FZ4  plan-1  H5   0.020
 FZ4  plan-2  B01  0.020
 FZ4  plan-2  C08  0.020
 FZ4  plan-2  C09  0.020
 FZ4  plan-2  C10  0.020
 FZ4  plan-2  C11  0.020
 FZ4  plan-2  C12  0.020
 FZ4  plan-2  C13  0.020
 FZ4  plan-2  H6   0.020
 FZ4  plan-2  H7   0.020
 FZ4  plan-2  H8   0.020
 FZ4  plan-2  H9   0.020
 FZ4  plan-2  H10  0.020

