# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 07:19:11 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 4'-[(2-phenylethyl)carbamoyl][2,2'-bipyridine]-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccnc(c1)c2cc(ccn2)C(=O)NCCc3ccccc3
#
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
 6E7  6E7  '4'-[(2-phenylethyl)carbamoyl][2,2'-bipyridine]-4-carboxylic acid'  ligand  43  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6E7
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
 6E7  C10  C  CR6   0   0.218   2.2350  -0.4414   0.1331
 6E7  C13  C  CR16  0  -0.358  -0.0654  -1.8944   0.2434
 6E7  C20  C  CH2   0  -0.546  -4.9027  -0.9460  -0.0614
 6E7  C21  C  CR6   0   0.121  -6.2914  -0.3713  -0.0780
 6E7  C22  C  CR16  0  -0.304  -6.9423  -0.0512   1.1115
 6E7  C24  C  CR16  0  -0.271  -8.8418   0.7838  -0.1084
 6E7  C26  C  CR16  0  -0.306  -6.9374  -0.1037  -1.2827
 6E7  O01  O  O     0  -0.422   7.2795  -1.5619  -0.1901
 6E7  O03  O  OH1   0  -0.586   8.2346   0.4549  -0.2584
 6E7  C04  C  CR6   0   0.030   5.8996   0.3709  -0.0975
 6E7  C05  C  CR16  0  -0.331   5.8192   1.7576  -0.0846
 6E7  C06  C  CR16  0  -0.058   4.5598   2.3339   0.0009
 6E7  N07  N  N     0  -0.423   3.4408   1.6324   0.0695
 6E7  C08  C  CR6   0   0.216   3.5139   0.3046   0.0567
 6E7  C09  C  CR16  0  -0.312   4.7288  -0.3690  -0.0259
 6E7  C11  C  CR16  0  -0.324   1.0216   0.2294   0.2475
 6E7  C12  C  CR6   0   0.069  -0.1521  -0.5089   0.2896
 6E7  C14  C  CR16  0  -0.058   1.1930  -2.4711   0.1492
 6E7  N15  N  N     0  -0.428   2.3117  -1.7690   0.0890
 6E7  C16  C  C     0   0.536  -1.4548   0.2236   0.4253
 6E7  O17  O  O     0  -0.477  -1.5031   1.3053   0.9913
 6E7  N18  N  NH1   0  -0.651  -2.5195  -0.3917  -0.1066
 6E7  C19  C  CH2   0  -0.246  -3.8558   0.1644  -0.0874
 6E7  C23  C  CR16  0  -0.240  -8.2077   0.5203   1.0990
 6E7  C25  C  CR16  0  -0.240  -8.2024   0.4685  -1.3004
 6E7  H1   H  HCR6  0   0.278  -0.9372  -2.5319   0.3011
 6E7  H2   H  HCH2  0   0.258  -4.7559  -1.5580   0.8315
 6E7  H3   H  HCH2  0   0.256  -4.7613  -1.6021  -0.9247
 6E7  H4   H  HCR6  0   0.249  -6.4569  -0.2556   2.0587
 6E7  H5   H  HCR6  0   0.255  -9.8283   1.2293  -0.1200
 6E7  H6   H  HCR6  0   0.248  -6.4482  -0.3493  -2.2182
 6E7  H7   H  HOH1  0   0.494   9.0589  -0.0526  -0.3107
 6E7  H8   H  HCR6  0   0.286   6.6930   2.3902  -0.1379
 6E7  H9   H  HCR6  0   0.276   4.4579   3.4125   0.0139
 6E7  H10  H  HCR6  0   0.281   4.7502  -1.4489  -0.0329
 6E7  H11  H  HCR6  0   0.275   0.9998   1.3086   0.2914
 6E7  H12  H  HCR6  0   0.275   1.2943  -3.5498   0.1241
 6E7  H13  H  HNH1  0   0.410  -2.3693  -1.1960  -0.6956
 6E7  H14  H  HCH2  0   0.247  -4.0128   0.8058  -0.9603
 6E7  H15  H  HCH2  0   0.254  -3.9580   0.7947   0.7953
 6E7  H16  H  HCR6  0   0.254  -8.6999   0.7565   2.0337
 6E7  H17  H  HCR6  0   0.254  -8.6898   0.6656  -2.2467
 6E7  C02  C  C     0   0.544   7.1974  -0.3597  -0.1858

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
 6E7  C14  C13  aromatic  1.388  0.020  1.388
 6E7  C14  N15  aromatic  1.322  0.020  1.322
 6E7  C13  C12  aromatic  1.389  0.020  1.389
 6E7  O17  C16  double    1.222  0.020  1.222
 6E7  N15  C10  aromatic  1.331  0.020  1.331
 6E7  C12  C16  single    1.501  0.020  1.501
 6E7  C12  C11  aromatic  1.387  0.020  1.387
 6E7  C16  N18  single    1.340  0.020  1.340
 6E7  N18  C19  single    1.447  0.020  1.447
 6E7  C19  C20  single    1.526  0.020  1.526
 6E7  C10  C11  aromatic  1.391  0.020  1.391
 6E7  C10  C08  single    1.483  0.020  1.483
 6E7  N07  C08  aromatic  1.330  0.020  1.330
 6E7  N07  C06  aromatic  1.323  0.020  1.323
 6E7  C20  C21  single    1.503  0.020  1.503
 6E7  C08  C09  aromatic  1.392  0.020  1.392
 6E7  C06  C05  aromatic  1.388  0.020  1.388
 6E7  C21  C26  aromatic  1.393  0.020  1.393
 6E7  C21  C22  aromatic  1.393  0.020  1.393
 6E7  C09  C04  aromatic  1.387  0.020  1.387
 6E7  C26  C25  aromatic  1.389  0.020  1.389
 6E7  C22  C23  aromatic  1.389  0.020  1.389
 6E7  C05  C04  aromatic  1.389  0.020  1.389
 6E7  C04  C02  single    1.492  0.020  1.492
 6E7  C25  C24  aromatic  1.389  0.020  1.389
 6E7  C23  C24  aromatic  1.389  0.020  1.389
 6E7  C02  O01  double    1.205  0.020  1.205
 6E7  C02  O03  single    1.321  0.020  1.321
 6E7  C13  H1   single    0.930  0.020  1.080
 6E7  C20  H2   single    0.970  0.020  1.090
 6E7  C20  H3   single    0.970  0.020  1.090
 6E7  C22  H4   single    0.930  0.020  1.080
 6E7  C24  H5   single    0.930  0.020  1.080
 6E7  C26  H6   single    0.930  0.020  1.080
 6E7  O03  H7   single    0.850  0.020  0.980
 6E7  C05  H8   single    0.930  0.020  1.080
 6E7  C06  H9   single    0.930  0.020  1.080
 6E7  C09  H10  single    0.930  0.020  1.080
 6E7  C11  H11  single    0.930  0.020  1.080
 6E7  C14  H12  single    0.930  0.020  1.080
 6E7  N18  H13  single    0.860  0.020  1.020
 6E7  C19  H14  single    0.970  0.020  1.090
 6E7  C19  H15  single    0.970  0.020  1.090
 6E7  C23  H16  single    0.930  0.020  1.080
 6E7  C25  H17  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
 6E7  N15  C10  C11  122.29  3.000
 6E7  C11  C10  C08  120.93  3.000
 6E7  N15  C10  C08  116.78  3.000
 6E7  H1   C13  C14  119.32  3.000
 6E7  H1   C13  C12  122.41  3.000
 6E7  C14  C13  C12  118.26  3.000
 6E7  H3   C20  H2   106.96  3.000
 6E7  H3   C20  C19  109.53  3.000
 6E7  H2   C20  C19  109.23  3.000
 6E7  H3   C20  C21  109.89  3.000
 6E7  H2   C20  C21  110.33  3.000
 6E7  C19  C20  C21  110.82  3.000
 6E7  C26  C21  C22  118.53  3.000
 6E7  C22  C21  C20  120.67  3.000
 6E7  C26  C21  C20  120.76  3.000
 6E7  H4   C22  C23  119.58  3.000
 6E7  H4   C22  C21  119.58  3.000
 6E7  C23  C22  C21  120.84  3.000
 6E7  H5   C24  C25  120.24  3.000
 6E7  H5   C24  C23  120.23  3.000
 6E7  C25  C24  C23  119.53  3.000
 6E7  H6   C26  C25  119.58  3.000
 6E7  H6   C26  C21  119.58  3.000
 6E7  C25  C26  C21  120.84  3.000
 6E7  H7   O03  C02  110.36  3.000
 6E7  C09  C04  C05  118.90  3.000
 6E7  C05  C04  C02  122.67  3.000
 6E7  C09  C04  C02  118.43  3.000
 6E7  H8   C05  C06  119.61  3.000
 6E7  H8   C05  C04  122.51  3.000
 6E7  C06  C05  C04  117.89  3.000
 6E7  H9   C06  N07  116.60  3.000
 6E7  H9   C06  C05  119.97  3.000
 6E7  N07  C06  C05  123.42  3.000
 6E7  C08  N07  C06  118.85  3.000
 6E7  C09  C08  N07  122.13  3.000
 6E7  C09  C08  C10  120.84  3.000
 6E7  N07  C08  C10  117.03  3.000
 6E7  H10  C09  C08  120.11  3.000
 6E7  H10  C09  C04  121.08  3.000
 6E7  C08  C09  C04  118.81  3.000
 6E7  H11  C11  C12  120.89  3.000
 6E7  H11  C11  C10  120.18  3.000
 6E7  C12  C11  C10  118.93  3.000
 6E7  C16  C12  C11  118.51  3.000
 6E7  C11  C12  C13  118.50  3.000
 6E7  C16  C12  C13  122.96  3.000
 6E7  H12  C14  N15  116.65  3.000
 6E7  H12  C14  C13  120.00  3.000
 6E7  N15  C14  C13  123.35  3.000
 6E7  C14  N15  C10  118.66  3.000
 6E7  N18  C16  O17  123.99  3.000
 6E7  N18  C16  C12  115.45  3.000
 6E7  O17  C16  C12  120.55  3.000
 6E7  H13  N18  C19  116.86  3.000
 6E7  H13  N18  C16  118.68  3.000
 6E7  C19  N18  C16  123.50  3.000
 6E7  H15  C19  H14  107.07  3.000
 6E7  H15  C19  N18  108.64  3.000
 6E7  H14  C19  N18  110.31  3.000
 6E7  H15  C19  C20  110.04  3.000
 6E7  H14  C19  C20  109.97  3.000
 6E7  N18  C19  C20  110.73  3.000
 6E7  H16  C23  C24  120.11  3.000
 6E7  H16  C23  C22  119.76  3.000
 6E7  C24  C23  C22  120.13  3.000
 6E7  H17  C25  C26  119.75  3.000
 6E7  H17  C25  C24  120.11  3.000
 6E7  C26  C25  C24  120.13  3.000
 6E7  C04  C02  O03  112.60  3.000
 6E7  O03  C02  O01  124.16  3.000
 6E7  C04  C02  O01  123.24  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
 6E7  CONST_01  C13  C14  N15  C10     0.00   0.0  0
 6E7  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 6E7  CONST_03  C06  N07  C08  C10   180.00   0.0  0
 6E7  CONST_04  C04  C09  C08  C10   180.00   0.0  0
 6E7  CONST_05  C24  C25  C26  C21     0.00   0.0  0
 6E7  CONST_06  C24  C23  C22  C21     0.00   0.0  0
 6E7  CONST_07  C25  C26  C21  C22     0.00   0.0  0
 6E7  CONST_08  C25  C24  C23  C22     0.00   0.0  0
 6E7  CONST_09  C23  C22  C21  C26     0.00   0.0  0
 6E7  CONST_10  C23  C24  C25  C26     0.00   0.0  0
 6E7  CONST_11  N07  C08  C09  C04     0.00   0.0  0
 6E7  CONST_12  N07  C06  C05  C04     0.00   0.0  0
 6E7  CONST_13  C08  N07  C06  C05     0.00   0.0  0
 6E7  CONST_14  C08  C09  C04  C05     0.00   0.0  0
 6E7  CONST_15  C09  C08  N07  C06     0.00   0.0  0
 6E7  CONST_16  C09  C04  C05  C06     0.00   0.0  0
 6E7  CONST_17  N15  C10  C08  N07   180.00   0.0  0
 6E7  CONST_18  C11  C10  C08  N07     0.00   0.0  0
 6E7  CONST_19  C14  N15  C10  C08   180.00   0.0  0
 6E7  CONST_20  C12  C11  C10  C08   180.00   0.0  0
 6E7  CONST_21  N15  C10  C08  C09     0.00   0.0  0
 6E7  CONST_22  C11  C10  C08  C09   180.00   0.0  0
 6E7  CONST_23  C14  C13  C12  C11     0.00   0.0  0
 6E7  CONST_24  C14  N15  C10  C11     0.00   0.0  0
 6E7  CONST_25  N15  C14  C13  C12     0.00   0.0  0
 6E7  CONST_26  N15  C10  C11  C12     0.00   0.0  0
 6E7  CONST_27  C16  C12  C11  C10   180.00   0.0  0
 6E7  CONST_28  C25  C26  C21  C20   180.00   0.0  0
 6E7  CONST_29  C23  C22  C21  C20   180.00   0.0  0
 6E7  CONST_30  C08  C09  C04  C02   180.00   0.0  0
 6E7  CONST_31  C06  C05  C04  C02   180.00   0.0  0
 6E7  CONST_32  C16  C12  C13  C14   180.00   0.0  0
 6E7  CONST_33  H12  C14  N15  C10   180.00   0.0  0
 6E7  CONST_34  H10  C09  C08  C10     0.00   0.0  0
 6E7  CONST_35  H11  C11  C12  C13   180.00   0.0  0
 6E7  CONST_36  H17  C25  C26  C21   180.00   0.0  0
 6E7  CONST_37  H16  C23  C22  C21   180.00   0.0  0
 6E7  CONST_38  H6   C26  C21  C22   180.00   0.0  0
 6E7  CONST_39  H5   C24  C23  C22   180.00   0.0  0
 6E7  CONST_40  H4   C22  C23  C24   180.00   0.0  0
 6E7  CONST_41  H9   C06  C05  C04   180.00   0.0  0
 6E7  CONST_42  H8   C05  C06  N07   180.00   0.0  0
 6E7  CONST_43  H1   C13  C12  C11   180.00   0.0  0
 6E7  CONST_44  C19  N18  C16  C12   180.00   0.0  0
 6E7  CONST_45  H13  N18  C16  C12     0.00   0.0  0
 6E7  CONST_46  H7   O03  C02  C04   180.00   0.0  0
 6E7  CONST_47  C19  N18  C16  O17     0.00   0.0  0
 6E7  Var_01    O17  C16  C12  C13   149.79  30.0  2
 6E7  Var_02    C19  C20  C21  C22   -89.05  30.0  2
 6E7  Var_03    C09  C04  C02  O01    -0.45  30.0  2
 6E7  Var_04    N18  C19  C20  C21  -178.51  30.0  1
 6E7  Var_05    C16  N18  C19  C20  -150.24  30.0  1

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
 6E7  plan-1  C20  0.020
 6E7  plan-1  C21  0.020
 6E7  plan-1  C22  0.020
 6E7  plan-1  C24  0.020
 6E7  plan-1  C26  0.020
 6E7  plan-1  C23  0.020
 6E7  plan-1  C25  0.020
 6E7  plan-1  H4   0.020
 6E7  plan-1  H5   0.020
 6E7  plan-1  H6   0.020
 6E7  plan-1  H16  0.020
 6E7  plan-1  H17  0.020
 6E7  plan-2  C10  0.020
 6E7  plan-2  C04  0.020
 6E7  plan-2  C05  0.020
 6E7  plan-2  C06  0.020
 6E7  plan-2  N07  0.020
 6E7  plan-2  C08  0.020
 6E7  plan-2  C09  0.020
 6E7  plan-2  H8   0.020
 6E7  plan-2  H9   0.020
 6E7  plan-2  H10  0.020
 6E7  plan-2  C02  0.020
 6E7  plan-3  C10  0.020
 6E7  plan-3  C13  0.020
 6E7  plan-3  C08  0.020
 6E7  plan-3  C11  0.020
 6E7  plan-3  C12  0.020
 6E7  plan-3  C14  0.020
 6E7  plan-3  N15  0.020
 6E7  plan-3  C16  0.020
 6E7  plan-3  H1   0.020
 6E7  plan-3  H11  0.020
 6E7  plan-3  H12  0.020
 6E7  plan-4  C12  0.020
 6E7  plan-4  C16  0.020
 6E7  plan-4  O17  0.020
 6E7  plan-4  N18  0.020
 6E7  plan-4  C19  0.020
 6E7  plan-4  H13  0.020
 6E7  plan-5  O01  0.020
 6E7  plan-5  O03  0.020
 6E7  plan-5  C04  0.020
 6E7  plan-5  H7   0.020
 6E7  plan-5  C02  0.020

