# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 23:50:01 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: N-[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]-L-leucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NCc1c(O)ccc2C(=CC(=O)Oc12)C)C(O)=O
#
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
 2ET  2ET  N-[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]-L-leucine  ligand  43  23  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2ET
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
 2ET  C10  C  CH2    0  -0.318   0.5108  -0.2932  -1.2597
 2ET  C15  C  CR16   0  -0.332  -2.8740   2.2062  -0.2846
 2ET  C17  C  CR66   0   0.373  -1.8014   0.0679  -0.2865
 2ET  C21  C  CR16   0  -0.561  -3.9360  -1.0978   1.0233
 2ET  C22  C  CR6    0   0.267  -4.0143   0.2206   0.7348
 2ET  C02  C  C      0   0.398   2.9628  -2.1408  -0.9493
 2ET  O03  O  O      0  -0.605   2.1098  -2.9473  -0.5271
 2ET  C04  C  CH1    0  -0.205   2.8026  -0.6577  -0.5377
 2ET  C05  C  CH2    0  -0.420   3.7759  -0.3636   0.6085
 2ET  C06  C  CH1    0  -0.205   3.7162   1.0578   1.1704
 2ET  C07  C  CH3    0  -0.653   4.7732   1.2312   2.2571
 2ET  C08  C  CH3    0  -0.674   3.8708   2.1150   0.0835
 2ET  N09  N  NH1    0  -0.569   1.4619  -0.2549  -0.1616
 2ET  C11  C  CR6    0  -0.088  -0.6846   0.5679  -0.9474
 2ET  C12  C  CR6    0   0.340  -0.6893   1.9315  -1.2498
 2ET  O13  O  OH1    0  -0.612   0.3878   2.4331  -1.8685
 2ET  C14  C  CR16   0  -0.376  -1.7834   2.7430  -0.9271
 2ET  C16  C  CR66   0  -0.046  -2.9101   0.8508   0.0543
 2ET  O18  O  O      0  -0.468  -1.7741  -1.2488   0.0295
 2ET  C19  C  CR6    0   0.548  -2.7849  -1.8895   0.6720
 2ET  O20  O  O      0  -0.444  -2.6348  -3.0670   0.8954
 2ET  H1   H  HCH2   0   0.234   1.0048   0.1058  -2.1468
 2ET  H2   H  HCH2   0   0.218   0.1911  -1.3063  -1.5228
 2ET  H3   H  HCR6   0   0.272  -3.7077   2.8496  -0.0381
 2ET  H4   H  HCR6   0   0.277  -4.7407  -1.6109   1.5322
 2ET  H6   H  HCH1   0   0.209   3.0948  -0.0406  -1.3953
 2ET  H7   H  HCH2   0   0.208   3.5884  -1.0724   1.4254
 2ET  H8   H  HCH2   0   0.210   4.7926  -0.5714   0.2579
 2ET  H9   H  HCH1   0   0.208   2.7311   1.1963   1.6250
 2ET  H10  H  HCH3   0   0.219   4.7117   2.2178   2.7207
 2ET  H11  H  HCH3   0   0.218   4.6585   0.4867   3.0477
 2ET  H12  H  HCH3   0   0.208   5.7805   1.1236   1.8463
 2ET  H13  H  HCH3   0   0.239   3.0314   2.0902  -0.6108
 2ET  H14  H  HCH3   0   0.217   3.9107   3.1170   0.5163
 2ET  H15  H  HCH3   0   0.204   4.7910   1.9681  -0.4888
 2ET  H16  H  HNH1   0   0.325   1.1344  -0.8789   0.5677
 2ET  H18  H  HOH1   0   0.481   0.2642   3.3700  -2.0596
 2ET  H19  H  HCR6   0   0.278  -1.7692   3.7965  -1.1805
 2ET  H20  H  HCH3   0   0.268  -5.9512   0.4126   1.6258
 2ET  H21  H  HCH3   0   0.263  -4.9458   1.8575   1.7528
 2ET  H22  H  HCH3   0   0.264  -5.6911   1.4453   0.2182
 2ET  C23  C  CH3    0  -0.749  -5.2166   1.0225   1.1052
 2ET  O01  O  OC    -1  -0.623   3.9643  -2.4142  -1.6443

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
 2ET  C07  C06  single    1.526  0.020  1.526
 2ET  O03  C02  deloc     1.247  0.020  1.247
 2ET  C05  C06  single    1.530  0.020  1.530
 2ET  C05  C04  single    1.532  0.020  1.532
 2ET  O01  C02  deloc     1.249  0.020  1.249
 2ET  C02  C04  single    1.547  0.020  1.547
 2ET  C06  C08  single    1.524  0.020  1.524
 2ET  C04  N09  single    1.450  0.020  1.450
 2ET  N09  C10  single    1.453  0.020  1.453
 2ET  C10  C11  single    1.506  0.020  1.506
 2ET  O13  C12  single    1.340  0.020  1.340
 2ET  C11  C12  aromatic  1.397  0.020  1.397
 2ET  C11  C17  aromatic  1.391  0.020  1.391
 2ET  O18  C17  single    1.354  0.020  1.354
 2ET  O18  C19  single    1.358  0.020  1.358
 2ET  C12  C14  aromatic  1.400  0.020  1.400
 2ET  C17  C16  aromatic  1.399  0.020  1.399
 2ET  O20  C19  double    1.208  0.020  1.208
 2ET  C19  C21  single    1.441  0.020  1.441
 2ET  C14  C15  aromatic  1.375  0.020  1.375
 2ET  C16  C15  aromatic  1.398  0.020  1.398
 2ET  C16  C22  single    1.442  0.020  1.442
 2ET  C21  C22  double    1.352  0.020  1.352
 2ET  C22  C23  single    1.492  0.020  1.492
 2ET  C10  H1   single    0.970  0.020  1.090
 2ET  C10  H2   single    0.970  0.020  1.090
 2ET  C15  H3   single    0.930  0.020  1.080
 2ET  C21  H4   single    0.930  0.020  1.080
 2ET  C04  H6   single    0.970  0.020  1.090
 2ET  C05  H7   single    0.970  0.020  1.090
 2ET  C05  H8   single    0.970  0.020  1.090
 2ET  C06  H9   single    0.970  0.020  1.090
 2ET  C07  H10  single    0.970  0.020  1.090
 2ET  C07  H11  single    0.970  0.020  1.090
 2ET  C07  H12  single    0.970  0.020  1.090
 2ET  C08  H13  single    0.970  0.020  1.090
 2ET  C08  H14  single    0.970  0.020  1.090
 2ET  C08  H15  single    0.970  0.020  1.090
 2ET  N09  H16  single    0.890  0.020  1.040
 2ET  O13  H18  single    0.850  0.020  0.980
 2ET  C14  H19  single    0.930  0.020  1.080
 2ET  C23  H20  single    0.970  0.020  1.090
 2ET  C23  H21  single    0.970  0.020  1.090
 2ET  C23  H22  single    0.970  0.020  1.090

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
 2ET  H2   C10  H1   105.98  3.000
 2ET  H2   C10  C11  110.32  3.000
 2ET  H1   C10  C11  108.59  3.000
 2ET  H2   C10  N09  113.41  3.000
 2ET  H1   C10  N09  107.96  3.000
 2ET  C11  C10  N09  110.35  3.000
 2ET  H3   C15  C16  120.12  3.000
 2ET  H3   C15  C14  119.06  3.000
 2ET  C16  C15  C14  120.83  3.000
 2ET  O18  C17  C16  120.21  3.000
 2ET  C16  C17  C11  123.42  3.000
 2ET  O18  C17  C11  116.37  3.000
 2ET  H4   C21  C19  116.65  3.000
 2ET  H4   C21  C22  121.34  3.000
 2ET  C19  C21  C22  122.02  3.000
 2ET  C23  C22  C16  119.96  3.000
 2ET  C23  C22  C21  121.19  3.000
 2ET  C16  C22  C21  118.86  3.000
 2ET  C04  C02  O03  117.31  3.000
 2ET  C04  C02  O01  116.15  3.000
 2ET  O03  C02  O01  126.50  3.000
 2ET  H6   C04  N09  107.05  3.000
 2ET  H6   C04  C05  107.93  3.000
 2ET  N09  C04  C05  109.88  3.000
 2ET  H6   C04  C02  107.69  3.000
 2ET  N09  C04  C02  115.54  3.000
 2ET  C05  C04  C02  108.49  3.000
 2ET  H8   C05  H7   105.92  3.000
 2ET  H8   C05  C06  109.28  3.000
 2ET  H7   C05  C06  108.66  3.000
 2ET  H8   C05  C04  108.29  3.000
 2ET  H7   C05  C04  108.92  3.000
 2ET  C06  C05  C04  115.36  3.000
 2ET  H9   C06  C08  107.45  3.000
 2ET  H9   C06  C07  108.27  3.000
 2ET  C08  C06  C07  111.03  3.000
 2ET  H9   C06  C05  107.79  3.000
 2ET  C08  C06  C05  112.25  3.000
 2ET  C07  C06  C05  109.89  3.000
 2ET  H12  C07  H11  107.56  3.000
 2ET  H12  C07  H10  107.48  3.000
 2ET  H11  C07  H10  107.62  3.000
 2ET  H12  C07  C06  111.07  3.000
 2ET  H11  C07  C06  111.43  3.000
 2ET  H10  C07  C06  111.48  3.000
 2ET  H15  C08  H14  107.45  3.000
 2ET  H15  C08  H13  108.16  3.000
 2ET  H14  C08  H13  107.55  3.000
 2ET  H15  C08  C06  111.43  3.000
 2ET  H14  C08  C06  110.95  3.000
 2ET  H13  C08  C06  111.13  3.000
 2ET  H16  N09  C04  108.32  3.000
 2ET  H16  N09  C10  108.41  3.000
 2ET  C04  N09  C10  113.70  3.000
 2ET  C12  C11  C17  116.82  3.000
 2ET  C17  C11  C10  122.03  3.000
 2ET  C12  C11  C10  121.07  3.000
 2ET  C14  C12  O13  121.19  3.000
 2ET  C14  C12  C11  121.24  3.000
 2ET  O13  C12  C11  117.57  3.000
 2ET  H18  O13  C12  110.63  3.000
 2ET  H19  C14  C12  119.96  3.000
 2ET  H19  C14  C15  119.95  3.000
 2ET  C12  C14  C15  120.09  3.000
 2ET  C22  C16  C17  118.49  3.000
 2ET  C22  C16  C15  123.92  3.000
 2ET  C17  C16  C15  117.59  3.000
 2ET  C19  O18  C17  123.63  3.000
 2ET  O20  C19  O18  117.05  3.000
 2ET  O20  C19  C21  126.15  3.000
 2ET  O18  C19  C21  116.80  3.000
 2ET  H22  C23  H21  107.09  3.000
 2ET  H22  C23  H20  108.23  3.000
 2ET  H21  C23  H20  108.23  3.000
 2ET  H22  C23  C22  110.91  3.000
 2ET  H21  C23  C22  111.02  3.000
 2ET  H20  C23  C22  111.21  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
 2ET  CONST_01  C11  C12  C14  C15     0.00   0.0  0
 2ET  CONST_02  C11  C17  C16  C15     0.00   0.0  0
 2ET  CONST_03  C14  C12  C11  C17     0.00   0.0  0
 2ET  CONST_04  C14  C15  C16  C17     0.00   0.0  0
 2ET  CONST_05  C16  C17  C11  C12     0.00   0.0  0
 2ET  CONST_06  C16  C15  C14  C12     0.00   0.0  0
 2ET  CONST_07  C14  C12  C11  C10   180.00   0.0  0
 2ET  CONST_08  O18  C17  C11  C10     0.00   0.0  0
 2ET  CONST_09  C16  C17  C11  C10   180.00   0.0  0
 2ET  CONST_10  O13  C12  C14  C15   180.00   0.0  0
 2ET  CONST_11  O13  C12  C11  C17   180.00   0.0  0
 2ET  CONST_12  H3   C15  C16  C17   180.00   0.0  0
 2ET  CONST_13  H19  C14  C12  C11   180.00   0.0  0
 2ET  Var_01    C21  C22  C16  C15  -179.43  30.0  1
 2ET  Var_02    C21  C19  O18  C17     0.01  30.0  1
 2ET  Var_03    O18  C19  C21  C22    -0.17  30.0  1
 2ET  Var_04    C19  C21  C22  C16     0.01  30.0  1
 2ET  Var_05    N09  C10  C11  C17   -89.39  30.0  2
 2ET  Var_06    H20  C23  C22  C21     1.14  30.0  3
 2ET  Var_07    C11  C10  N09  C04  -160.06  30.0  3
 2ET  Var_08    C07  C06  C05  C04  -177.52  30.0  3
 2ET  Var_09    H10  C07  C06  C05  -176.39  30.0  3
 2ET  Var_10    H13  C08  C06  C05    65.23  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 2ET  chir_01  C04  C05  C02  N09  negativ

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
 2ET  plan-1  C02  0.020
 2ET  plan-1  O03  0.020
 2ET  plan-1  C04  0.020
 2ET  plan-1  O01  0.020
 2ET  plan-2  C10  0.020
 2ET  plan-2  C15  0.020
 2ET  plan-2  C17  0.020
 2ET  plan-2  C22  0.020
 2ET  plan-2  C11  0.020
 2ET  plan-2  C12  0.020
 2ET  plan-2  O13  0.020
 2ET  plan-2  C14  0.020
 2ET  plan-2  C16  0.020
 2ET  plan-2  O18  0.020
 2ET  plan-2  H3   0.020
 2ET  plan-2  H19  0.020
 2ET  plan-3  C21  0.020
 2ET  plan-3  O18  0.020
 2ET  plan-3  C19  0.020
 2ET  plan-3  O20  0.020

