# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 08:22:57 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(NC(=O)[C@@H]2CCC\C=C\CC2)cc1)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
 2LQ  2LQ  4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine  ligand  46  23  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2LQ
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
 2LQ  O01   O  O      0  -0.473   1.9605  -1.2573   1.5798
 2LQ  C02   C  C      0   0.538   2.2138  -0.4979   0.6589
 2LQ  C03   C  CH1    0  -0.362   3.6288  -0.0235   0.3752
 2LQ  C04   C  CH2    0  -0.443   4.5611  -1.2556   0.1576
 2LQ  C05   C  CH2    0  -0.432   5.3127  -1.3207  -1.1843
 2LQ  C06   C  CH2    0  -0.481   6.6036  -0.4697  -1.2607
 2LQ  C07   C  C1     0  -0.222   6.2159   0.8803  -0.7691
 2LQ  C08   C  C1     0  -0.209   6.2125   1.1577   0.5327
 2LQ  C09   C  CH2    0  -0.489   5.1206   1.9481   1.1621
 2LQ  C10   C  CH2    0  -0.424   4.0242   0.9241   1.5365
 2LQ  N11   N  NH1    0  -0.739   1.2748   0.0144  -0.1758
 2LQ  C12   C  CR6    0   0.354  -0.1091  -0.1938  -0.2015
 2LQ  C13   C  CR16   0  -0.305  -0.8235  -0.9189   0.7505
 2LQ  C14   C  CR16   0  -0.314  -2.2002  -1.0612   0.6169
 2LQ  C15   C  CR16   0  -0.337  -0.8080   0.3762  -1.2699
 2LQ  C16   C  CR16   0  -0.290  -2.1765   0.2237  -1.3829
 2LQ  C17   C  CR6    0   0.116  -2.9065  -0.5050  -0.4439
 2LQ  C18   C  CH2    0  -0.523  -4.3973  -0.6242  -0.5592
 2LQ  C19   C  CH1    0  -0.200  -5.1388   0.6205  -0.0152
 2LQ  C20   C  C      0   0.403  -6.6494   0.4238  -0.2708
 2LQ  O21   O  OC    -1  -0.621  -7.0190   0.5358  -1.4572
 2LQ  O22   O  O      0  -0.603  -7.3635   0.1290   0.7067
 2LQ  N23   N  NH2    0  -0.793  -4.8713   0.9144   1.3791
 2LQ  H031  H  HCH1   0   0.251   3.6190   0.5682  -0.5443
 2LQ  H042  H  HCH2   0   0.233   5.2714  -1.3308   0.9846
 2LQ  H041  H  HCH2   0   0.247   3.9600  -2.1652   0.2223
 2LQ  H051  H  HCH2   0   0.235   5.5712  -2.3628  -1.3910
 2LQ  H052  H  HCH2   0   0.224   4.6336  -1.0166  -1.9869
 2LQ  H062  H  HCH2   0   0.229   7.3656  -0.9117  -0.6133
 2LQ  H061  H  HCH2   0   0.231   6.9884  -0.4780  -2.2827
 2LQ  H071  H  H      0   0.226   5.6095   1.4860  -1.4408
 2LQ  H081  H  H      0   0.226   6.7906   0.5212   1.2002
 2LQ  H092  H  HCH2   0   0.237   5.4249   2.4882   2.0614
 2LQ  H091  H  HCH2   0   0.233   4.7060   2.6749   0.4588
 2LQ  H102  H  HCH2   0   0.245   3.1468   1.4791   1.8818
 2LQ  H101  H  HCH2   0   0.236   4.3600   0.3241   2.3861
 2LQ  H111  H  HNH1   0   0.414   1.6203   0.6089  -0.9131
 2LQ  H131  H  HCR6   0   0.275  -0.3249  -1.3726   1.5906
 2LQ  H141  H  HCR6   0   0.249  -2.7326  -1.6362   1.3659
 2LQ  H151  H  HCR6   0   0.265  -0.2697   0.9395  -2.0240
 2LQ  H161  H  HCR6   0   0.248  -2.6863   0.6760  -2.2256
 2LQ  H181  H  HCH2   0   0.237  -4.6748  -0.7670  -1.6060
 2LQ  H182  H  HCH2   0   0.233  -4.7439  -1.5076  -0.0131
 2LQ  H191  H  HCH1   0   0.212  -4.8069   1.4783  -0.6117
 2LQ  H232  H  HNH2   0   0.326  -5.3031   0.2011   1.9535
 2LQ  H231  H  HNH2   0   0.335  -3.8751   0.8703   1.5586

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
 2LQ  C05  C04   single    1.539  0.020  1.539
 2LQ  C05  C06   single    1.548  0.020  1.548
 2LQ  C04  C03   single    1.560  0.020  1.560
 2LQ  C06  C07   single    1.488  0.020  1.488
 2LQ  O01  C02   double    1.220  0.020  1.220
 2LQ  C02  C03   single    1.519  0.020  1.519
 2LQ  C02  N11   single    1.357  0.020  1.357
 2LQ  C03  C10   single    1.550  0.020  1.550
 2LQ  C07  C08   double    1.331  0.020  1.331
 2LQ  N11  C12   single    1.400  0.020  1.400
 2LQ  C12  C15   aromatic  1.398  0.020  1.398
 2LQ  C12  C13   aromatic  1.394  0.020  1.394
 2LQ  C15  C16   aromatic  1.382  0.020  1.382
 2LQ  C08  C09   single    1.488  0.020  1.488
 2LQ  N23  C19   single    1.450  0.020  1.450
 2LQ  C13  C14   aromatic  1.390  0.020  1.390
 2LQ  C10  C09   single    1.546  0.020  1.546
 2LQ  C16  C17   aromatic  1.395  0.020  1.395
 2LQ  C14  C17   aromatic  1.391  0.020  1.391
 2LQ  C17  C18   single    1.500  0.020  1.500
 2LQ  C19  C18   single    1.548  0.020  1.548
 2LQ  C19  C20   single    1.545  0.020  1.545
 2LQ  O22  C20   deloc     1.246  0.020  1.246
 2LQ  C20  O21   deloc     1.248  0.020  1.248
 2LQ  C03  H031  single    0.939  0.020  1.096
 2LQ  C04  H042  single    0.939  0.020  1.096
 2LQ  C04  H041  single    0.939  0.020  1.096
 2LQ  C05  H051  single    0.939  0.020  1.096
 2LQ  C05  H052  single    0.939  0.020  1.096
 2LQ  C06  H062  single    0.939  0.020  1.096
 2LQ  C06  H061  single    0.939  0.020  1.096
 2LQ  C07  H071  single    0.930  0.020  1.086
 2LQ  C08  H081  single    0.930  0.020  1.086
 2LQ  C09  H092  single    0.939  0.020  1.096
 2LQ  C09  H091  single    0.939  0.020  1.096
 2LQ  C10  H102  single    0.939  0.020  1.096
 2LQ  C10  H101  single    0.939  0.020  1.096
 2LQ  N11  H111  single    0.868  0.020  1.013
 2LQ  C13  H131  single    0.929  0.020  1.085
 2LQ  C14  H141  single    0.929  0.020  1.085
 2LQ  C15  H151  single    0.929  0.020  1.085
 2LQ  C16  H161  single    0.929  0.020  1.085
 2LQ  C18  H181  single    0.939  0.020  1.096
 2LQ  C18  H182  single    0.939  0.020  1.096
 2LQ  C19  H191  single    0.939  0.020  1.096
 2LQ  N23  H232  single    0.868  0.020  1.013
 2LQ  N23  H231  single    0.868  0.020  1.013

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
 2LQ  N11   C02  C03   114.32  3.000
 2LQ  N11   C02  O01   123.75  3.000
 2LQ  C03   C02  O01   121.91  3.000
 2LQ  H031  C03  C10   107.54  3.000
 2LQ  H031  C03  C04   108.38  3.000
 2LQ  C10   C03  C04   115.77  3.000
 2LQ  H031  C03  C02   108.52  3.000
 2LQ  C10   C03  C02   106.78  3.000
 2LQ  C04   C03  C02   109.63  3.000
 2LQ  H041  C04  H042  104.81  3.000
 2LQ  H041  C04  C05   106.56  3.000
 2LQ  H042  C04  C05   109.84  3.000
 2LQ  H041  C04  C03   108.70  3.000
 2LQ  H042  C04  C03   109.71  3.000
 2LQ  C05   C04  C03   116.53  3.000
 2LQ  H052  C05  H051  105.84  3.000
 2LQ  H052  C05  C06   109.18  3.000
 2LQ  H051  C05  C06   108.51  3.000
 2LQ  H052  C05  C04   108.94  3.000
 2LQ  H051  C05  C04   108.70  3.000
 2LQ  C06   C05  C04   115.27  3.000
 2LQ  H061  C06  H062  107.79  3.000
 2LQ  H061  C06  C07   114.07  3.000
 2LQ  H062  C06  C07   110.66  3.000
 2LQ  H061  C06  C05   109.62  3.000
 2LQ  H062  C06  C05   109.26  3.000
 2LQ  C07   C06  C05   105.38  3.000
 2LQ  H071  C07  C08   119.08  3.000
 2LQ  H071  C07  C06   116.48  3.000
 2LQ  C08   C07  C06   120.85  3.000
 2LQ  H081  C08  C09   116.17  3.000
 2LQ  H081  C08  C07   118.46  3.000
 2LQ  C09   C08  C07   121.76  3.000
 2LQ  H091  C09  H092  107.86  3.000
 2LQ  H091  C09  C10   109.10  3.000
 2LQ  H092  C09  C10   109.01  3.000
 2LQ  H091  C09  C08   111.07  3.000
 2LQ  H092  C09  C08   113.98  3.000
 2LQ  C10   C09  C08   105.73  3.000
 2LQ  H101  C10  H102  106.23  3.000
 2LQ  H101  C10  C09   109.51  3.000
 2LQ  H102  C10  C09   108.01  3.000
 2LQ  H101  C10  C03   108.97  3.000
 2LQ  H102  C10  C03   110.00  3.000
 2LQ  C09   C10  C03   113.85  3.000
 2LQ  H111  N11  C12   114.39  3.000
 2LQ  H111  N11  C02   115.82  3.000
 2LQ  C12   N11  C02   129.75  3.000
 2LQ  C15   C12  C13   118.55  3.000
 2LQ  C13   C12  N11   124.86  3.000
 2LQ  C15   C12  N11   116.59  3.000
 2LQ  H131  C13  C14   119.35  3.000
 2LQ  H131  C13  C12   120.98  3.000
 2LQ  C14   C13  C12   119.68  3.000
 2LQ  H141  C14  C17   119.33  3.000
 2LQ  H141  C14  C13   118.31  3.000
 2LQ  C17   C14  C13   122.36  3.000
 2LQ  H151  C15  C16   119.48  3.000
 2LQ  H151  C15  C12   119.68  3.000
 2LQ  C16   C15  C12   120.84  3.000
 2LQ  H161  C16  C17   119.69  3.000
 2LQ  H161  C16  C15   118.92  3.000
 2LQ  C17   C16  C15   121.39  3.000
 2LQ  C18   C17  C16   120.66  3.000
 2LQ  C18   C17  C14   122.12  3.000
 2LQ  C16   C17  C14   117.18  3.000
 2LQ  H182  C18  H181  106.98  3.000
 2LQ  H182  C18  C19   108.78  3.000
 2LQ  H181  C18  C19   108.68  3.000
 2LQ  H182  C18  C17   109.91  3.000
 2LQ  H181  C18  C17   109.67  3.000
 2LQ  C19   C18  C17   112.66  3.000
 2LQ  H191  C19  N23   107.99  3.000
 2LQ  H191  C19  C20   107.80  3.000
 2LQ  N23   C19  C20   111.44  3.000
 2LQ  H191  C19  C18   107.03  3.000
 2LQ  C20   C19  C18   107.94  3.000
 2LQ  N23   C19  C18   114.37  3.000
 2LQ  O22   C20  O21   126.69  3.000
 2LQ  O21   C20  C19   115.82  3.000
 2LQ  O22   C20  C19   117.44  3.000
 2LQ  H231  N23  H232  106.75  3.000
 2LQ  H231  N23  C19   110.06  3.000
 2LQ  H232  N23  C19   108.91  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
 2LQ  CONST_01  C17   C16  C15  C12    0.00   0.0  0
 2LQ  CONST_02  C17   C14  C13  C12    0.00   0.0  0
 2LQ  CONST_03  C16   C15  C12  C13    0.00   0.0  0
 2LQ  CONST_04  C16   C17  C14  C13    0.00   0.0  0
 2LQ  CONST_05  C15   C12  C13  C14    0.00   0.0  0
 2LQ  CONST_06  C15   C16  C17  C14    0.00   0.0  0
 2LQ  CONST_07  C16   C15  C12  N11  180.00   0.0  0
 2LQ  CONST_08  C14   C13  C12  N11  180.00   0.0  0
 2LQ  CONST_09  C18   C17  C14  C13  180.00   0.0  0
 2LQ  CONST_10  C18   C17  C16  C15  180.00   0.0  0
 2LQ  CONST_11  H161  C16  C15  C12  180.00   0.0  0
 2LQ  CONST_12  H141  C14  C13  C12  180.00   0.0  0
 2LQ  CONST_13  H151  C15  C12  C13  180.00   0.0  0
 2LQ  CONST_14  H131  C13  C12  C15  180.00   0.0  0
 2LQ  CONST_15  C12   N11  C02  C03  180.00   0.0  0
 2LQ  CONST_16  C15   C12  N11  C02  180.00   0.0  0
 2LQ  CONST_17  C13   C12  N11  C02    0.00   0.0  0
 2LQ  CONST_18  H111  N11  C12  C13  180.00   0.0  0
 2LQ  CONST_19  C12   N11  C02  O01    0.00   0.0  0
 2LQ  Var_01    C19   C18  C17  C14   96.77  30.0  2

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
 2LQ  chir_01  C03  C04  C02  C10  negativ
 2LQ  chir_02  C19  N23  C18  C20  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
 2LQ  plan-1  N11   0.020
 2LQ  plan-1  C12   0.020
 2LQ  plan-1  C13   0.020
 2LQ  plan-1  C14   0.020
 2LQ  plan-1  C15   0.020
 2LQ  plan-1  C16   0.020
 2LQ  plan-1  C17   0.020
 2LQ  plan-1  C18   0.020
 2LQ  plan-1  H131  0.020
 2LQ  plan-1  H141  0.020
 2LQ  plan-1  H151  0.020
 2LQ  plan-1  H161  0.020
 2LQ  plan-2  O01   0.020
 2LQ  plan-2  C02   0.020
 2LQ  plan-2  C03   0.020
 2LQ  plan-2  N11   0.020
 2LQ  plan-2  C12   0.020
 2LQ  plan-2  H111  0.020
 2LQ  plan-3  C19   0.020
 2LQ  plan-3  C20   0.020
 2LQ  plan-3  O21   0.020
 2LQ  plan-3  O22   0.020

