# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 01:52:26 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: anthracen-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc2cc3ccccc3cc12
#
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
 ANC  ANC  'anthracen-1-amine        '  ligand  26  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ANC
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
 ANC  C1    C  CR66  0   0.117  -1.0348   0.0046   0.9067
 ANC  C2    C  CR16  0  -0.348  -1.8787   0.0247   2.0523
 ANC  C3    C  CR66  0   0.072   0.3898   0.0253   1.0728
 ANC  C4    C  CR16  0  -0.254  -1.3259   0.0585   3.2953
 ANC  C5    C  CR6   0   0.265   0.9370   0.0354   2.4081
 ANC  C6    C  CR16  0  -0.355   0.0762   0.0551   3.4784
 ANC  C7    C  CR16  0  -0.263   0.9407   0.0018  -3.7517
 ANC  C8    C  CR16  0  -0.259  -0.4707  -0.0436  -3.9164
 ANC  C9    C  CR16  0  -0.306   1.4891   0.0326  -2.5062
 ANC  C10   C  CR16  0  -0.308  -1.2926  -0.0552  -2.8316
 ANC  C11   C  CR66  0   0.136   0.6626   0.0178  -1.3467
 ANC  C12   C  CR66  0   0.129  -0.7557  -0.0238  -1.5120
 ANC  C13   C  CR16  0  -0.417  -1.5666  -0.0250  -0.3808
 ANC  C14   C  CR16  0  -0.393   1.1987   0.0454  -0.0600
 ANC  N1    N  NH2   0  -0.857   2.3025   0.0853   2.5851
 ANC  HC2   H  HCR6  0   0.245  -2.9529   0.0159   1.9173
 ANC  HC4   H  HCR6  0   0.253  -1.9628   0.0755   4.1706
 ANC  HC6   H  HCR6  0   0.254   0.4774   0.0609   4.4851
 ANC  HC7   H  HCR6  0   0.258   1.5782   0.0117  -4.6260
 ANC  HC8   H  HCR6  0   0.258  -0.8877  -0.0684  -4.9149
 ANC  HC9   H  HCR6  0   0.254   2.5647   0.0653  -2.3800
 ANC  H10C  H  HCR6  0   0.254  -2.3685  -0.0875  -2.9551
 ANC  H13C  H  HCR6  0   0.251  -2.6443  -0.0447  -0.5016
 ANC  H14C  H  HCR6  0   0.247   2.2769   0.0921   0.0316
 ANC  H1N   H  HNH2  0   0.383   2.6097  -0.1049   3.5262
 ANC  H2N   H  HNH2  0   0.385   2.8639  -0.4211   1.9191

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
 ANC  C1   C2    aromatic  1.423  0.020  1.423
 ANC  C1   C3    aromatic  1.434  0.020  1.434
 ANC  C1   C13   aromatic  1.393  0.020  1.393
 ANC  C2   C4    aromatic  1.361  0.020  1.361
 ANC  C2   HC2   single    0.930  0.020  1.080
 ANC  C3   C5    aromatic  1.443  0.020  1.443
 ANC  C3   C14   aromatic  1.392  0.020  1.392
 ANC  C4   C6    aromatic  1.414  0.020  1.414
 ANC  C4   HC4   single    0.930  0.020  1.080
 ANC  C5   C6    aromatic  1.374  0.020  1.374
 ANC  C5   N1    single    1.378  0.020  1.378
 ANC  C6   HC6   single    0.930  0.020  1.080
 ANC  C7   C8    aromatic  1.422  0.020  1.422
 ANC  C7   C9    aromatic  1.361  0.020  1.361
 ANC  C7   HC7   single    0.930  0.020  1.080
 ANC  C8   C10   aromatic  1.361  0.020  1.361
 ANC  C8   HC8   single    0.930  0.020  1.080
 ANC  C9   C11   aromatic  1.424  0.020  1.424
 ANC  C9   HC9   single    0.930  0.020  1.080
 ANC  C10  C12   aromatic  1.425  0.020  1.425
 ANC  C10  H10C  single    0.930  0.020  1.080
 ANC  C11  C12   aromatic  1.428  0.020  1.428
 ANC  C11  C14   aromatic  1.394  0.020  1.394
 ANC  C12  C13   aromatic  1.392  0.020  1.392
 ANC  C13  H13C  single    0.930  0.020  1.080
 ANC  C14  H14C  single    0.930  0.020  1.080
 ANC  N1   H1N   single    0.890  0.020  1.040
 ANC  N1   H2N   single    0.890  0.020  1.040

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
 ANC  C13   C1   C3   119.10  3.000
 ANC  C13   C1   C2   121.18  3.000
 ANC  C3    C1   C2   119.71  3.000
 ANC  HC2   C2   C4   121.14  3.000
 ANC  HC2   C2   C1   119.21  3.000
 ANC  C4    C2   C1   119.65  3.000
 ANC  C14   C3   C5   122.18  3.000
 ANC  C14   C3   C1   118.89  3.000
 ANC  C5    C3   C1   118.93  3.000
 ANC  HC4   C4   C6   118.60  3.000
 ANC  HC4   C4   C2   119.99  3.000
 ANC  C6    C4   C2   121.40  3.000
 ANC  N1    C5   C6   121.36  3.000
 ANC  N1    C5   C3   119.66  3.000
 ANC  C6    C5   C3   118.91  3.000
 ANC  HC6   C6   C5   119.46  3.000
 ANC  HC6   C6   C4   119.17  3.000
 ANC  C5    C6   C4   121.37  3.000
 ANC  HC7   C7   C9   120.11  3.000
 ANC  HC7   C7   C8   119.45  3.000
 ANC  C9    C7   C8   120.44  3.000
 ANC  HC8   C8   C10  120.17  3.000
 ANC  HC8   C8   C7   119.34  3.000
 ANC  C10   C8   C7   120.49  3.000
 ANC  HC9   C9   C11  118.79  3.000
 ANC  HC9   C9   C7   120.48  3.000
 ANC  C11   C9   C7   120.73  3.000
 ANC  H10C  C10  C12  118.71  3.000
 ANC  H10C  C10  C8   120.60  3.000
 ANC  C12   C10  C8   120.69  3.000
 ANC  C14   C11  C12  119.29  3.000
 ANC  C14   C11  C9   121.88  3.000
 ANC  C12   C11  C9   118.84  3.000
 ANC  C13   C12  C11  118.97  3.000
 ANC  C13   C12  C10  122.22  3.000
 ANC  C11   C12  C10  118.81  3.000
 ANC  H13C  C13  C12  119.23  3.000
 ANC  H13C  C13  C1   118.85  3.000
 ANC  C12   C13  C1   121.91  3.000
 ANC  H14C  C14  C11  117.50  3.000
 ANC  H14C  C14  C3   120.68  3.000
 ANC  C11   C14  C3   121.82  3.000
 ANC  H2N   N1   H1N  110.64  3.000
 ANC  H2N   N1   C5   116.68  3.000
 ANC  H1N   N1   C5   114.53  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
 ANC  CONST_01  C6    C4   C2   C1     0.00  0.0  0
 ANC  CONST_02  C6    C5   C3   C1     0.00  0.0  0
 ANC  CONST_03  C11   C14  C3   C1     0.00  0.0  0
 ANC  CONST_04  C10   C12  C13  C1   180.00  0.0  0
 ANC  CONST_05  C11   C12  C13  C1     0.00  0.0  0
 ANC  CONST_06  C5    C3   C1   C2     0.00  0.0  0
 ANC  CONST_07  C14   C3   C1   C2   180.00  0.0  0
 ANC  CONST_08  C12   C13  C1   C2   180.00  0.0  0
 ANC  CONST_09  C5    C6   C4   C2     0.00  0.0  0
 ANC  CONST_10  C4    C2   C1   C3     0.00  0.0  0
 ANC  CONST_11  C12   C13  C1   C3     0.00  0.0  0
 ANC  CONST_12  C4    C6   C5   C3     0.00  0.0  0
 ANC  CONST_13  C9    C11  C14  C3   180.00  0.0  0
 ANC  CONST_14  C12   C11  C14  C3     0.00  0.0  0
 ANC  CONST_15  C13   C1   C2   C4   180.00  0.0  0
 ANC  CONST_16  C13   C1   C3   C5   180.00  0.0  0
 ANC  CONST_17  C11   C14  C3   C5   180.00  0.0  0
 ANC  CONST_18  C14   C3   C5   C6   180.00  0.0  0
 ANC  CONST_19  C12   C10  C8   C7     0.00  0.0  0
 ANC  CONST_20  C12   C11  C9   C7     0.00  0.0  0
 ANC  CONST_21  C14   C11  C9   C7   180.00  0.0  0
 ANC  CONST_22  C11   C9   C7   C8     0.00  0.0  0
 ANC  CONST_23  C11   C12  C10  C8     0.00  0.0  0
 ANC  CONST_24  C13   C12  C10  C8   180.00  0.0  0
 ANC  CONST_25  C10   C8   C7   C9     0.00  0.0  0
 ANC  CONST_26  C10   C12  C11  C9     0.00  0.0  0
 ANC  CONST_27  C13   C12  C11  C9   180.00  0.0  0
 ANC  CONST_28  C14   C11  C12  C10  180.00  0.0  0
 ANC  CONST_29  C14   C3   C1   C13    0.00  0.0  0
 ANC  CONST_30  C14   C11  C12  C13    0.00  0.0  0
 ANC  CONST_31  N1    C5   C3   C1   180.00  0.0  0
 ANC  CONST_32  N1    C5   C6   C4   180.00  0.0  0
 ANC  CONST_33  N1    C5   C3   C14    0.00  0.0  0
 ANC  CONST_34  HC4   C4   C2   C1   180.00  0.0  0
 ANC  CONST_35  H14C  C14  C3   C1   180.00  0.0  0
 ANC  CONST_36  H13C  C13  C1   C2     0.00  0.0  0
 ANC  CONST_37  HC6   C6   C4   C2   180.00  0.0  0
 ANC  CONST_38  HC2   C2   C1   C3   180.00  0.0  0
 ANC  CONST_39  H10C  C10  C8   C7   180.00  0.0  0
 ANC  CONST_40  HC9   C9   C7   C8   180.00  0.0  0
 ANC  CONST_41  HC8   C8   C7   C9   180.00  0.0  0
 ANC  CONST_42  HC7   C7   C8   C10  180.00  0.0  0
 ANC  CONST_43  H1N   N1   C5   C3   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
 ANC  plan-1  C1    0.020
 ANC  plan-1  C2    0.020
 ANC  plan-1  C3    0.020
 ANC  plan-1  C4    0.020
 ANC  plan-1  C5    0.020
 ANC  plan-1  C6    0.020
 ANC  plan-1  C7    0.020
 ANC  plan-1  C8    0.020
 ANC  plan-1  C9    0.020
 ANC  plan-1  C10   0.020
 ANC  plan-1  C11   0.020
 ANC  plan-1  C12   0.020
 ANC  plan-1  C13   0.020
 ANC  plan-1  C14   0.020
 ANC  plan-1  N1    0.020
 ANC  plan-1  HC2   0.020
 ANC  plan-1  HC4   0.020
 ANC  plan-1  HC6   0.020
 ANC  plan-1  HC7   0.020
 ANC  plan-1  HC8   0.020
 ANC  plan-1  HC9   0.020
 ANC  plan-1  H10C  0.020
 ANC  plan-1  H13C  0.020
 ANC  plan-1  H14C  0.020
 ANC  plan-2  C5    0.020
 ANC  plan-2  N1    0.020
 ANC  plan-2  H1N   0.020
 ANC  plan-2  H2N   0.020

