# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 21:52:26 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: {[(2,7-dibromo-9H-fluoren-9-ylidene)amino]oxy}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CON=C1c2cc(Br)ccc2c3ccc(Br)cc13
#
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
 L32  L32  '{[(2,7-dibromo-9H-fluoren-9-ylidene)amino]oxy}acetic acid'  ligand  29  21  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_L32
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
 L32  BR2  BR  BR     0  -0.037  -4.6609   1.7312   0.0071
 L32  C12  C   CR6    0  -0.118  -2.7725   1.7182   0.0085
 L32  C11  C   CR16   0  -0.217  -2.0921   2.9296   0.0090
 L32  C10  C   CR16   0  -0.339  -0.7022   2.9388   0.0099
 L32  C09  C   CR56   0   0.096  -0.0227   1.7348   0.0102
 L32  C02  C   CR5    0   0.120   1.4126   1.4558   0.0109
 L32  C13  C   CR16   0  -0.271  -2.1132   0.4930   0.0084
 L32  C08  C   CR56   0   0.035  -0.7254   0.5165   0.0095
 L32  C07  C   CR5    0   0.103   0.2678  -0.5706   0.0091
 L32  N14  N   N      0  -0.076   0.1354  -1.8399   0.0075
 L32  O15  O   O2     0  -0.373  -1.1440  -2.2261   0.0059
 L32  C16  C   CH2    0  -0.276  -1.2868  -3.6401   0.0038
 L32  C17  C   C      0   0.371  -2.7815  -3.9988  -0.0207
 L32  O19  O   OC    -1  -0.618  -3.0029  -5.2238  -0.0303
 L32  O18  O   O      0  -0.582  -3.6050  -3.0705  -0.0278
 L32  C03  C   CR5    0   0.032   1.5905   0.0674   0.0104
 L32  C04  C   C1     0  -0.265   2.8510  -0.5009   0.0108
 L32  C05  C   C      0  -0.123   3.9394   0.3627   0.0117
 L32  BR1  BR  BR     0  -0.036   5.6815  -0.3634   0.0122
 L32  C06  C   C1     0  -0.222   3.7845   1.7457   0.0125
 L32  C01  C   C1     0  -0.342   2.5099   2.2997   0.0121
 L32  H1   H   HCR6   0   0.287  -2.6322   3.8668   0.0088
 L32  H2   H   HCR6   0   0.264  -0.1751   3.8840   0.0099
 L32  H3   H   HCR6   0   0.294  -2.6657  -0.4367   0.0068
 L32  H4   H   HCH2   0   0.232  -0.7874  -4.0681  -0.8716
 L32  H5   H   HCH2   0   0.232  -0.8170  -4.0679   0.8958
 L32  H7   H   H      0   0.278   2.9777  -1.5755   0.0099
 L32  H8   H   H      0   0.286   4.6479   2.3968   0.0138
 L32  H9   H   H      0   0.264   2.3972   3.3762   0.0128

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
 L32  O18  C17  deloc     1.241  0.020  1.241
 L32  O19  C17  deloc     1.245  0.020  1.245
 L32  C17  C16  single    1.537  0.020  1.537
 L32  C16  O15  single    1.421  0.020  1.421
 L32  O15  N14  single    1.336  0.020  1.336
 L32  N14  C07  double    1.276  0.020  1.276
 L32  C07  C03  single    1.469  0.020  1.469
 L32  C07  C08  single    1.472  0.020  1.472
 L32  C04  C03  aromatic  1.383  0.020  1.383
 L32  C04  C05  aromatic  1.389  0.020  1.389
 L32  C13  C08  aromatic  1.388  0.020  1.388
 L32  C13  C12  aromatic  1.391  0.020  1.391
 L32  C03  C02  aromatic  1.400  0.020  1.400
 L32  C08  C09  aromatic  1.406  0.020  1.406
 L32  BR1  C05  single    1.887  0.020  1.887
 L32  C05  C06  aromatic  1.392  0.020  1.392
 L32  BR2  C12  single    1.888  0.020  1.888
 L32  C12  C11  aromatic  1.389  0.020  1.389
 L32  C02  C09  aromatic  1.462  0.020  1.462
 L32  C02  C01  aromatic  1.384  0.020  1.384
 L32  C09  C10  aromatic  1.383  0.020  1.383
 L32  C06  C01  aromatic  1.390  0.020  1.390
 L32  C11  C10  aromatic  1.390  0.020  1.390
 L32  C11  H1   single    0.930  0.020  1.080
 L32  C10  H2   single    0.930  0.020  1.080
 L32  C13  H3   single    0.930  0.020  1.080
 L32  C16  H4   single    0.970  0.020  1.090
 L32  C16  H5   single    0.970  0.020  1.090
 L32  C04  H7   single    0.930  0.020  1.080
 L32  C06  H8   single    0.930  0.020  1.080
 L32  C01  H9   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
 L32  C13  C12  C11  122.39  3.000
 L32  C11  C12  BR2  118.93  3.000
 L32  C13  C12  BR2  118.68  3.000
 L32  H1   C11  C10  119.58  3.000
 L32  H1   C11  C12  120.72  3.000
 L32  C10  C11  C12  119.70  3.000
 L32  H2   C10  C09  121.42  3.000
 L32  H2   C10  C11  119.52  3.000
 L32  C09  C10  C11  119.06  3.000
 L32  C08  C09  C02  108.97  3.000
 L32  C02  C09  C10  130.44  3.000
 L32  C08  C09  C10  120.59  3.000
 L32  C01  C02  C03  120.26  3.000
 L32  C01  C02  C09  131.43  3.000
 L32  C03  C02  C09  108.30  3.000
 L32  H3   C13  C08  121.69  3.000
 L32  H3   C13  C12  120.99  3.000
 L32  C08  C13  C12  117.32  3.000
 L32  C07  C08  C13  131.45  3.000
 L32  C13  C08  C09  120.94  3.000
 L32  C07  C08  C09  107.61  3.000
 L32  C03  C07  N14  121.70  3.000
 L32  C03  C07  C08  106.67  3.000
 L32  N14  C07  C08  131.63  3.000
 L32  O15  N14  C07  112.75  3.000
 L32  C16  O15  N14  112.56  3.000
 L32  H5   C16  H4   107.63  3.000
 L32  H5   C16  C17  109.81  3.000
 L32  H4   C16  C17  109.85  3.000
 L32  H5   C16  O15  110.14  3.000
 L32  H4   C16  O15  110.14  3.000
 L32  C17  C16  O15  109.26  3.000
 L32  O18  C17  O19  128.18  3.000
 L32  O19  C17  C16  113.74  3.000
 L32  O18  C17  C16  118.08  3.000
 L32  C04  C03  C07  129.98  3.000
 L32  C04  C03  C02  121.57  3.000
 L32  C07  C03  C02  108.44  3.000
 L32  H7   C04  C05  121.70  3.000
 L32  H7   C04  C03  121.00  3.000
 L32  C05  C04  C03  117.30  3.000
 L32  C06  C05  BR1  119.02  3.000
 L32  C06  C05  C04  122.04  3.000
 L32  BR1  C05  C04  118.94  3.000
 L32  H8   C06  C01  119.49  3.000
 L32  H8   C06  C05  120.63  3.000
 L32  C01  C06  C05  119.88  3.000
 L32  H9   C01  C06  119.47  3.000
 L32  H9   C01  C02  121.59  3.000
 L32  C06  C01  C02  118.95  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
 L32  CONST_01  C09  C08  C13  C12     0.00   0.0  0
 L32  CONST_02  C09  C10  C11  C12     0.00   0.0  0
 L32  CONST_03  C08  C13  C12  C11     0.00   0.0  0
 L32  CONST_04  C08  C09  C10  C11     0.00   0.0  0
 L32  CONST_05  C02  C09  C10  C11   180.00   0.0  0
 L32  CONST_06  C13  C08  C09  C10     0.00   0.0  0
 L32  CONST_07  C03  C02  C09  C10   180.00   0.0  0
 L32  CONST_08  C01  C02  C09  C10     0.00   0.0  0
 L32  CONST_09  C13  C12  C11  C10     0.00   0.0  0
 L32  CONST_10  C04  C03  C02  C09   180.00   0.0  0
 L32  CONST_11  C06  C01  C02  C09   180.00   0.0  0
 L32  CONST_12  C05  C04  C03  C02     0.00   0.0  0
 L32  CONST_13  C13  C08  C09  C02   180.00   0.0  0
 L32  CONST_14  C05  C06  C01  C02     0.00   0.0  0
 L32  CONST_15  C03  C02  C09  C08     0.00   0.0  0
 L32  CONST_16  C01  C02  C09  C08   180.00   0.0  0
 L32  CONST_17  C06  C05  C04  C03     0.00   0.0  0
 L32  CONST_18  C06  C01  C02  C03     0.00   0.0  0
 L32  CONST_19  C01  C02  C03  C04     0.00   0.0  0
 L32  CONST_20  C01  C06  C05  C04     0.00   0.0  0
 L32  CONST_21  C08  C13  C12  BR2   180.00   0.0  0
 L32  CONST_22  C10  C11  C12  BR2   180.00   0.0  0
 L32  CONST_23  BR1  C05  C04  C03   180.00   0.0  0
 L32  CONST_24  C01  C06  C05  BR1   180.00   0.0  0
 L32  CONST_25  H2   C10  C11  C12   180.00   0.0  0
 L32  CONST_26  H3   C13  C12  C11   180.00   0.0  0
 L32  CONST_27  H9   C01  C02  C09     0.00   0.0  0
 L32  CONST_28  H1   C11  C10  C09   180.00   0.0  0
 L32  CONST_29  H7   C04  C03  C02   180.00   0.0  0
 L32  CONST_30  H8   C06  C01  C02   180.00   0.0  0
 L32  Var_01    N14  C07  C08  C09  -179.94  30.0  1
 L32  Var_02    C03  C07  N14  O15  -179.98  30.0  2
 L32  Var_03    C17  C16  O15  N14  -179.10  30.0  1
 L32  Var_04    O18  C17  C16  O15    -0.34  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
 L32  plan-1  C16  0.020
 L32  plan-1  C17  0.020
 L32  plan-1  O19  0.020
 L32  plan-1  O18  0.020
 L32  plan-2  BR2  0.020
 L32  plan-2  C12  0.020
 L32  plan-2  C11  0.020
 L32  plan-2  C10  0.020
 L32  plan-2  C09  0.020
 L32  plan-2  C02  0.020
 L32  plan-2  C13  0.020
 L32  plan-2  C08  0.020
 L32  plan-2  C07  0.020
 L32  plan-2  C03  0.020
 L32  plan-2  C04  0.020
 L32  plan-2  C05  0.020
 L32  plan-2  BR1  0.020
 L32  plan-2  C06  0.020
 L32  plan-2  C01  0.020
 L32  plan-2  H1   0.020
 L32  plan-2  H2   0.020
 L32  plan-2  H3   0.020
 L32  plan-2  H7   0.020
 L32  plan-2  H8   0.020
 L32  plan-2  H9   0.020

