# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 19:45:28 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 1,10-phenanthroline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1cnc2c(c1)ccc3cccnc23
#
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
 PHN  PHN  '1,10-phenanthroline      '  ligand  22  14  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PHN
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
 PHN  N1   N  N     0  -0.403  -1.5334  -0.0008  -1.3990
 PHN  C2   C  CR16  0  -0.082  -1.5285   0.0093  -2.7116
 PHN  C3   C  CR16  0  -0.319  -0.3599   0.0241  -3.4862
 PHN  C4   C  CR16  0  -0.185   0.8487   0.0281  -2.8394
 PHN  C4A  C  CR66  0   0.061   0.8774   0.0173  -1.4345
 PHN  C5   C  CR16  0  -0.314   2.1059   0.0210  -0.7043
 PHN  C6   C  CR16  0  -0.314   2.1052   0.0107   0.6476
 PHN  C6A  C  CR66  0   0.061   0.8760  -0.0049   1.3764
 PHN  C7   C  CR16  0  -0.184   0.8461  -0.0172   2.7812
 PHN  C8   C  CR16  0  -0.319  -0.3628  -0.0322   3.4270
 PHN  C9   C  CR16  0  -0.082  -1.5309  -0.0346   2.6511
 PHN  N10  N  N     0  -0.403  -1.5346  -0.0244   1.3387
 PHN  C10  C  CR66  0   0.160  -0.3580  -0.0091   0.6944
 PHN  C1A  C  CR66  0   0.160  -0.3573   0.0027  -0.7537
 PHN  H2   H  HCR6  0   0.265  -2.4969   0.0058  -3.2007
 PHN  H3   H  HCR6  0   0.275  -0.4239   0.0319  -4.5652
 PHN  H4   H  HCR6  0   0.275   1.7776   0.0399  -3.3959
 PHN  H5   H  HCR6  0   0.266   3.0374   0.0325  -1.2566
 PHN  H6   H  HCR6  0   0.266   3.0360   0.0145   1.2013
 PHN  H7   H  HCR6  0   0.275   1.7749  -0.0145   3.3382
 PHN  H8   H  HCR6  0   0.275  -0.4277  -0.0415   4.5060
 PHN  H9   H  HCR6  0   0.265  -2.4998  -0.0454   3.1390

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
 PHN  N1   C2   aromatic  1.313  0.020  1.313
 PHN  N1   C1A  aromatic  1.341  0.020  1.341
 PHN  C2   C3   aromatic  1.402  0.020  1.402
 PHN  C2   H2   single    0.930  0.020  1.080
 PHN  C3   C4   aromatic  1.371  0.020  1.371
 PHN  C3   H3   single    0.930  0.020  1.080
 PHN  C4   C4A  aromatic  1.405  0.020  1.405
 PHN  C4   H4   single    0.930  0.020  1.080
 PHN  C4A  C5   aromatic  1.429  0.020  1.429
 PHN  C4A  C1A  aromatic  1.410  0.020  1.410
 PHN  C5   C6   aromatic  1.352  0.020  1.352
 PHN  C5   H5   single    0.930  0.020  1.080
 PHN  C6   C6A  aromatic  1.429  0.020  1.429
 PHN  C6   H6   single    0.930  0.020  1.080
 PHN  C6A  C7   aromatic  1.405  0.020  1.405
 PHN  C6A  C10  aromatic  1.410  0.020  1.410
 PHN  C7   C8   aromatic  1.371  0.020  1.371
 PHN  C7   H7   single    0.930  0.020  1.080
 PHN  C8   C9   aromatic  1.402  0.020  1.402
 PHN  C8   H8   single    0.930  0.020  1.080
 PHN  C9   N10  aromatic  1.312  0.020  1.312
 PHN  C9   H9   single    0.930  0.020  1.080
 PHN  N10  C10  aromatic  1.341  0.020  1.341
 PHN  C10  C1A  aromatic  1.448  0.020  1.448

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
 PHN  C1A  N1   C2   118.54  3.000
 PHN  H2   C2   C3   119.66  3.000
 PHN  H2   C2   N1   116.58  3.000
 PHN  C3   C2   N1   123.76  3.000
 PHN  H3   C3   C4   121.55  3.000
 PHN  H3   C3   C2   120.15  3.000
 PHN  C4   C3   C2   118.30  3.000
 PHN  H4   C4   C4A  119.76  3.000
 PHN  H4   C4   C3   120.92  3.000
 PHN  C4A  C4   C3   119.32  3.000
 PHN  C1A  C4A  C5   120.40  3.000
 PHN  C1A  C4A  C4   117.70  3.000
 PHN  C5   C4A  C4   121.89  3.000
 PHN  H5   C5   C6   120.70  3.000
 PHN  H5   C5   C4A  118.61  3.000
 PHN  C6   C5   C4A  120.69  3.000
 PHN  H6   C6   C6A  118.59  3.000
 PHN  H6   C6   C5   120.71  3.000
 PHN  C6A  C6   C5   120.70  3.000
 PHN  C10  C6A  C7   117.71  3.000
 PHN  C10  C6A  C6   120.41  3.000
 PHN  C7   C6A  C6   121.89  3.000
 PHN  H7   C7   C8   120.94  3.000
 PHN  H7   C7   C6A  119.73  3.000
 PHN  C8   C7   C6A  119.34  3.000
 PHN  H8   C8   C9   120.16  3.000
 PHN  H8   C8   C7   121.55  3.000
 PHN  C9   C8   C7   118.29  3.000
 PHN  H9   C9   N10  116.57  3.000
 PHN  H9   C9   C8   119.67  3.000
 PHN  N10  C9   C8   123.76  3.000
 PHN  C10  N10  C9   118.55  3.000
 PHN  C1A  C10  N10  118.74  3.000
 PHN  C1A  C10  C6A  118.90  3.000
 PHN  N10  C10  C6A  122.37  3.000
 PHN  C10  C1A  C4A  118.90  3.000
 PHN  C10  C1A  N1   118.72  3.000
 PHN  C4A  C1A  N1   122.38  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
 PHN  CONST_01  C4   C3   C2   N1     0.00  0.0  0
 PHN  CONST_02  C4   C4A  C1A  N1     0.00  0.0  0
 PHN  CONST_03  C5   C4A  C1A  N1   180.00  0.0  0
 PHN  CONST_04  C6A  C10  C1A  N1   180.00  0.0  0
 PHN  CONST_05  N10  C10  C1A  N1     0.00  0.0  0
 PHN  CONST_06  C4A  C1A  N1   C2     0.00  0.0  0
 PHN  CONST_07  C10  C1A  N1   C2   180.00  0.0  0
 PHN  CONST_08  C4A  C4   C3   C2     0.00  0.0  0
 PHN  CONST_09  C1A  N1   C2   C3     0.00  0.0  0
 PHN  CONST_10  C5   C4A  C4   C3   180.00  0.0  0
 PHN  CONST_11  C1A  C4A  C4   C3     0.00  0.0  0
 PHN  CONST_12  C6   C5   C4A  C4   180.00  0.0  0
 PHN  CONST_13  C10  C1A  C4A  C4   180.00  0.0  0
 PHN  CONST_14  C6A  C6   C5   C4A    0.00  0.0  0
 PHN  CONST_15  C6A  C10  C1A  C4A    0.00  0.0  0
 PHN  CONST_16  N10  C10  C1A  C4A  180.00  0.0  0
 PHN  CONST_17  C10  C1A  C4A  C5     0.00  0.0  0
 PHN  CONST_18  C7   C6A  C6   C5   180.00  0.0  0
 PHN  CONST_19  C10  C6A  C6   C5     0.00  0.0  0
 PHN  CONST_20  C1A  C4A  C5   C6     0.00  0.0  0
 PHN  CONST_21  C8   C7   C6A  C6   180.00  0.0  0
 PHN  CONST_22  N10  C10  C6A  C6   180.00  0.0  0
 PHN  CONST_23  C1A  C10  C6A  C6     0.00  0.0  0
 PHN  CONST_24  C9   C8   C7   C6A    0.00  0.0  0
 PHN  CONST_25  C9   N10  C10  C6A    0.00  0.0  0
 PHN  CONST_26  N10  C10  C6A  C7     0.00  0.0  0
 PHN  CONST_27  C1A  C10  C6A  C7   180.00  0.0  0
 PHN  CONST_28  N10  C9   C8   C7     0.00  0.0  0
 PHN  CONST_29  C10  C6A  C7   C8     0.00  0.0  0
 PHN  CONST_30  C10  N10  C9   C8     0.00  0.0  0
 PHN  CONST_31  C1A  C10  N10  C9   180.00  0.0  0
 PHN  CONST_32  H3   C3   C2   N1   180.00  0.0  0
 PHN  CONST_33  H4   C4   C3   C2   180.00  0.0  0
 PHN  CONST_34  H2   C2   C3   C4   180.00  0.0  0
 PHN  CONST_35  H5   C5   C4A  C4     0.00  0.0  0
 PHN  CONST_36  H6   C6   C5   C4A  180.00  0.0  0
 PHN  CONST_37  H7   C7   C6A  C6     0.00  0.0  0
 PHN  CONST_38  H8   C8   C7   C6A  180.00  0.0  0
 PHN  CONST_39  H9   C9   C8   C7   180.00  0.0  0

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
 PHN  plan-1  N1   0.020
 PHN  plan-1  C2   0.020
 PHN  plan-1  C3   0.020
 PHN  plan-1  C4   0.020
 PHN  plan-1  C4A  0.020
 PHN  plan-1  C5   0.020
 PHN  plan-1  C6   0.020
 PHN  plan-1  C6A  0.020
 PHN  plan-1  C7   0.020
 PHN  plan-1  C8   0.020
 PHN  plan-1  C9   0.020
 PHN  plan-1  N10  0.020
 PHN  plan-1  C10  0.020
 PHN  plan-1  C1A  0.020
 PHN  plan-1  H2   0.020
 PHN  plan-1  H3   0.020
 PHN  plan-1  H4   0.020
 PHN  plan-1  H5   0.020
 PHN  plan-1  H6   0.020
 PHN  plan-1  H7   0.020
 PHN  plan-1  H8   0.020
 PHN  plan-1  H9   0.020

