# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 10:06:40 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: [2-(1~{H}-indol-3-yl)ethylamino]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)NCCc1c[nH]c2ccccc12
#
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
 6UU  6UU  '[2-(1~{H}-indol-3-yl)ethylamino]phosphonic acid'  ligand  27  16  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6UU
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
 6UU  C11  C  CR5    0   0.002  -2.0104   0.0942   0.2135
 6UU  C12  C  C1     0  -0.376  -1.5863  -1.2390   0.2719
 6UU  C13  C  C1     0  -0.279  -2.4953  -2.2354  -0.0300
 6UU  C14  C  C1     0  -0.282  -3.8189  -1.9259  -0.3899
 6UU  C15  C  C1     0  -0.313  -4.2625  -0.6180  -0.4525
 6UU  P1   P  P      0   1.184   2.8573  -0.6692   0.3473
 6UU  O2   O  O      0  -0.917   4.2986  -0.5469   0.8501
 6UU  N4   N  NH1    0  -0.799   2.3934   1.0079   0.0590
 6UU  C5   C  CH2    0  -0.266   1.0179   1.1971  -0.3670
 6UU  C7   C  CR5    0  -0.002  -1.3474   1.3417   0.4600
 6UU  C8   C  CR15   0  -0.101  -2.2845   2.3105   0.2406
 6UU  N9   N  NR15   0  -0.690  -3.4808   1.7429  -0.1199
 6UU  C10  C  CR5    0   0.351  -3.3441   0.3867  -0.1469
 6UU  O3   O  OP    -1  -0.917   2.7420  -1.4079  -0.9912
 6UU  O1   O  OP    -1  -0.885   1.8585  -1.1643   1.4014
 6UU  H1   H  H      0   0.262  -0.5616  -1.4675   0.5512
 6UU  H2   H  H      0   0.238  -2.1892  -3.2734   0.0084
 6UU  H3   H  H      0   0.243  -4.5066  -2.7295  -0.6220
 6UU  H4   H  H      0   0.253  -5.2833  -0.3842  -0.7286
 6UU  H5   H  HNH1   0   0.318   3.0173   1.4142  -0.6272
 6UU  H6   H  HCH2   0   0.196   0.9542   2.0355  -1.0680
 6UU  H7   H  HCH2   0   0.185   0.6299   0.3248  -0.9101
 6UU  H8   H  HCH2   0   0.232   0.3511   0.7774   1.6061
 6UU  H9   H  HCH2   0   0.210   0.2927   2.4916   1.2047
 6UU  H11  H  HCR5   0   0.272  -2.1919   3.3831   0.3155
 6UU  H10  H  HNR5   0   0.402  -4.3189   2.2543  -0.3371
 6UU  C6   C  CH2    0  -0.520   0.0923   1.4883   0.8191

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
 6UU  C15  C14  aromatic  1.383  0.020  1.383
 6UU  C15  C10  aromatic  1.395  0.020  1.395
 6UU  C14  C13  aromatic  1.406  0.020  1.406
 6UU  C10  N9   aromatic  1.363  0.020  1.363
 6UU  C10  C11  aromatic  1.412  0.020  1.412
 6UU  C13  C12  aromatic  1.382  0.020  1.382
 6UU  N9   C8   aromatic  1.372  0.020  1.372
 6UU  C11  C12  aromatic  1.400  0.020  1.400
 6UU  C11  C7   aromatic  1.434  0.020  1.434
 6UU  C8   C7   aromatic  1.366  0.020  1.366
 6UU  C7   C6   single    1.491  0.020  1.491
 6UU  C6   C5   single    1.532  0.020  1.532
 6UU  C5   N4   single    1.452  0.020  1.452
 6UU  N4   P1   single    1.764  0.020  1.764
 6UU  O2   P1   deloc     1.531  0.020  1.531
 6UU  P1   O3   deloc     1.533  0.020  1.533
 6UU  P1   O1   deloc     1.534  0.020  1.534
 6UU  C12  H1   single    0.930  0.020  1.080
 6UU  C13  H2   single    0.930  0.020  1.080
 6UU  C14  H3   single    0.930  0.020  1.080
 6UU  C15  H4   single    0.930  0.020  1.080
 6UU  N4   H5   single    0.890  0.020  1.040
 6UU  C5   H6   single    0.970  0.020  1.090
 6UU  C5   H7   single    0.970  0.020  1.090
 6UU  C6   H8   single    0.970  0.020  1.090
 6UU  C6   H9   single    0.970  0.020  1.090
 6UU  C8   H11  single    0.930  0.020  1.080
 6UU  N9   H10  single    0.860  0.020  1.020

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
 6UU  C10  C11  C7   107.47  3.000
 6UU  C7   C11  C12  132.93  3.000
 6UU  C10  C11  C12  119.60  3.000
 6UU  H1   C12  C13  121.66  3.000
 6UU  H1   C12  C11  119.78  3.000
 6UU  C13  C12  C11  118.56  3.000
 6UU  H2   C13  C14  119.09  3.000
 6UU  H2   C13  C12  119.83  3.000
 6UU  C14  C13  C12  121.09  3.000
 6UU  H3   C14  C15  119.25  3.000
 6UU  H3   C14  C13  119.29  3.000
 6UU  C15  C14  C13  121.46  3.000
 6UU  H4   C15  C10  121.39  3.000
 6UU  H4   C15  C14  121.21  3.000
 6UU  C10  C15  C14  117.40  3.000
 6UU  O1   P1   O3   113.29  3.000
 6UU  O1   P1   N4   104.36  3.000
 6UU  O3   P1   N4   107.20  3.000
 6UU  O1   P1   O2   114.38  3.000
 6UU  O3   P1   O2   113.32  3.000
 6UU  N4   P1   O2   103.02  3.000
 6UU  H5   N4   C5   109.42  3.000
 6UU  H5   N4   P1   109.29  3.000
 6UU  C5   N4   P1   114.89  3.000
 6UU  H7   C5   H6   105.73  3.000
 6UU  H7   C5   C6   108.68  3.000
 6UU  H6   C5   C6   108.36  3.000
 6UU  H7   C5   N4   112.10  3.000
 6UU  H6   C5   N4   110.04  3.000
 6UU  C6   C5   N4   111.70  3.000
 6UU  C8   C7   C6   129.16  3.000
 6UU  C6   C7   C11  124.98  3.000
 6UU  C8   C7   C11  105.80  3.000
 6UU  H11  C8   N9   120.27  3.000
 6UU  H11  C8   C7   129.43  3.000
 6UU  N9   C8   C7   110.30  3.000
 6UU  H10  N9   C10  125.82  3.000
 6UU  H10  N9   C8   124.96  3.000
 6UU  C10  N9   C8   109.22  3.000
 6UU  N9   C10  C15  130.90  3.000
 6UU  N9   C10  C11  107.20  3.000
 6UU  C15  C10  C11  121.90  3.000
 6UU  H9   C6   H8   107.45  3.000
 6UU  H9   C6   C7   110.62  3.000
 6UU  H8   C6   C7   109.78  3.000
 6UU  H9   C6   C5   109.68  3.000
 6UU  H8   C6   C5   106.92  3.000
 6UU  C7   C6   C5   112.22  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
 6UU  CONST_01  C14  C15  C10  C11     0.00   0.0  0
 6UU  CONST_02  C8   N9   C10  C11     0.00   0.0  0
 6UU  CONST_03  C14  C13  C12  C11     0.00   0.0  0
 6UU  CONST_04  N9   C8   C7   C11     0.00   0.0  0
 6UU  CONST_05  C15  C14  C13  C12     0.00   0.0  0
 6UU  CONST_06  C15  C10  C11  C12     0.00   0.0  0
 6UU  CONST_07  N9   C10  C11  C12   180.00   0.0  0
 6UU  CONST_08  C8   C7   C11  C12   180.00   0.0  0
 6UU  CONST_09  C10  C15  C14  C13     0.00   0.0  0
 6UU  CONST_10  C10  C11  C12  C13     0.00   0.0  0
 6UU  CONST_11  C7   C11  C12  C13   180.00   0.0  0
 6UU  CONST_12  N9   C10  C15  C14   180.00   0.0  0
 6UU  CONST_13  C8   N9   C10  C15   180.00   0.0  0
 6UU  CONST_14  C7   C11  C10  C15   180.00   0.0  0
 6UU  CONST_15  N9   C10  C11  C7      0.00   0.0  0
 6UU  CONST_16  C10  N9   C8   C7      0.00   0.0  0
 6UU  CONST_17  C10  C11  C7   C8      0.00   0.0  0
 6UU  CONST_18  C6   C7   C11  C12     0.00   0.0  0
 6UU  CONST_19  C10  C11  C7   C6    180.00   0.0  0
 6UU  CONST_20  N9   C8   C7   C6    180.00   0.0  0
 6UU  CONST_21  H4   C15  C10  C11   180.00   0.0  0
 6UU  CONST_22  H10  N9   C10  C11   180.00   0.0  0
 6UU  CONST_23  H2   C13  C12  C11   180.00   0.0  0
 6UU  CONST_24  H11  C8   C7   C11   180.00   0.0  0
 6UU  CONST_25  H3   C14  C13  C12   180.00   0.0  0
 6UU  CONST_26  H1   C12  C13  C14   180.00   0.0  0
 6UU  Var_01    C5   C6   C7   C11    71.88  30.0  2
 6UU  Var_02    C7   C6   C5   N4   -165.44  30.0  1
 6UU  Var_03    C6   C5   N4   P1     93.91  30.0  2
 6UU  Var_04    C5   N4   P1   O2   -176.88  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
 6UU  plan-1  C11  0.020
 6UU  plan-1  C12  0.020
 6UU  plan-1  C13  0.020
 6UU  plan-1  C14  0.020
 6UU  plan-1  C15  0.020
 6UU  plan-1  C7   0.020
 6UU  plan-1  C8   0.020
 6UU  plan-1  N9   0.020
 6UU  plan-1  C10  0.020
 6UU  plan-1  H1   0.020
 6UU  plan-1  H2   0.020
 6UU  plan-1  H3   0.020
 6UU  plan-1  H4   0.020
 6UU  plan-1  H11  0.020
 6UU  plan-1  H10  0.020
 6UU  plan-1  C6   0.020

