# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 01:58:07 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 1,1-diphenylmethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(c1ccccc1)c2ccccc2
#
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
 0XM  0XM  '1,1-diphenylmethanamine  '  ligand  27  14  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0XM
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
 0XM  NAV  N  NH2   0  -0.775  -0.0844   2.2134  -1.1294
 0XM  CBF  C  CH1   0  -0.231   0.0092   0.7643  -1.0545
 0XM  CBG  C  CR6   0   0.120   1.2613   0.3195  -0.3228
 0XM  CBH  C  CR6   0   0.140  -1.2297   0.1124  -0.4628
 0XM  CBI  C  CR16  0  -0.329  -2.1251  -0.5742  -1.2748
 0XM  CBJ  C  CR16  0  -0.240  -3.2869  -1.1266  -0.7463
 0XM  CBK  C  CR16  0  -0.271  -3.5658  -0.9946   0.6059
 0XM  CBL  C  CR16  0  -0.242  -2.6757  -0.3099   1.4269
 0XM  CBM  C  CR16  0  -0.291  -1.5180   0.2372   0.8958
 0XM  CBN  C  CR16  0  -0.328   2.1772   1.2248   0.2004
 0XM  CBO  C  CR16  0  -0.238   3.3173   0.7786   0.8619
 0XM  CBP  C  CR16  0  -0.272   3.5622  -0.5790   0.9978
 0XM  CBQ  C  CR16  0  -0.245   2.6567  -1.4924   0.4681
 0XM  CBR  C  CR16  0  -0.281   1.5172  -1.0451  -0.1807
 0XM  H12  H  HNH2  0   0.358  -0.8546   2.4617  -1.7378
 0XM  H26  H  HCH1  0   0.265   0.1009   0.4086  -2.0865
 0XM  H27  H  HCR6  0   0.250  -1.9116  -0.6830  -2.3321
 0XM  H28  H  HCR6  0   0.254  -3.9715  -1.6611  -1.3927
 0XM  H29  H  HCR6  0   0.255  -4.4676  -1.4252   1.0212
 0XM  H30  H  HCR6  0   0.254  -2.8847  -0.2066   2.4841
 0XM  H31  H  HCR6  0   0.247  -0.8268   0.7578   1.5493
 0XM  H32  H  HCR6  0   0.249   2.0091   2.2871   0.0843
 0XM  H33  H  HCR6  0   0.252   4.0165   1.4988   1.2679
 0XM  H34  H  HCR6  0   0.253   4.4512  -0.9261   1.5084
 0XM  H35  H  HCR6  0   0.253   2.8408  -2.5551   0.5621
 0XM  H36  H  HCR6  0   0.246   0.8149  -1.7663  -0.5832
 0XM  H2   H  HNH2  0   0.347  -0.3162   2.5992  -0.2208

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
 0XM  CBO  CBP  aromatic  1.386  0.020  1.386
 0XM  CBO  CBN  aromatic  1.392  0.020  1.392
 0XM  CBP  CBQ  aromatic  1.391  0.020  1.391
 0XM  CBN  CBG  aromatic  1.390  0.020  1.390
 0XM  CBQ  CBR  aromatic  1.386  0.020  1.386
 0XM  CBK  CBJ  aromatic  1.387  0.020  1.387
 0XM  CBK  CBL  aromatic  1.391  0.020  1.391
 0XM  CBJ  CBI  aromatic  1.391  0.020  1.391
 0XM  CBL  CBM  aromatic  1.386  0.020  1.386
 0XM  CBG  CBR  aromatic  1.396  0.020  1.396
 0XM  CBG  CBF  single    1.517  0.020  1.517
 0XM  CBI  CBH  aromatic  1.390  0.020  1.390
 0XM  CBM  CBH  aromatic  1.394  0.020  1.394
 0XM  CBH  CBF  single    1.520  0.020  1.520
 0XM  CBF  NAV  single    1.454  0.020  1.454
 0XM  NAV  H12  single    0.890  0.020  1.040
 0XM  CBF  H26  single    0.970  0.020  1.090
 0XM  CBI  H27  single    0.930  0.020  1.080
 0XM  CBJ  H28  single    0.930  0.020  1.080
 0XM  CBK  H29  single    0.930  0.020  1.080
 0XM  CBL  H30  single    0.930  0.020  1.080
 0XM  CBM  H31  single    0.930  0.020  1.080
 0XM  CBN  H32  single    0.930  0.020  1.080
 0XM  CBO  H33  single    0.930  0.020  1.080
 0XM  CBP  H34  single    0.930  0.020  1.080
 0XM  CBQ  H35  single    0.930  0.020  1.080
 0XM  CBR  H36  single    0.930  0.020  1.080
 0XM  NAV  H2   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
 0XM  H2   NAV  H12  105.74  3.000
 0XM  H2   NAV  CBF  110.35  3.000
 0XM  H12  NAV  CBF  108.93  3.000
 0XM  H26  CBF  CBH  107.20  3.000
 0XM  H26  CBF  CBG  106.87  3.000
 0XM  CBH  CBF  CBG  111.06  3.000
 0XM  H26  CBF  NAV  106.29  3.000
 0XM  CBH  CBF  NAV  113.27  3.000
 0XM  CBG  CBF  NAV  111.73  3.000
 0XM  CBR  CBG  CBN  118.53  3.000
 0XM  CBR  CBG  CBF  119.15  3.000
 0XM  CBN  CBG  CBF  122.31  3.000
 0XM  CBM  CBH  CBI  118.69  3.000
 0XM  CBM  CBH  CBF  120.63  3.000
 0XM  CBI  CBH  CBF  120.63  3.000
 0XM  H27  CBI  CBJ  119.69  3.000
 0XM  H27  CBI  CBH  119.50  3.000
 0XM  CBJ  CBI  CBH  120.82  3.000
 0XM  H28  CBJ  CBK  120.12  3.000
 0XM  H28  CBJ  CBI  119.83  3.000
 0XM  CBK  CBJ  CBI  120.04  3.000
 0XM  H29  CBK  CBL  120.17  3.000
 0XM  H29  CBK  CBJ  120.25  3.000
 0XM  CBL  CBK  CBJ  119.58  3.000
 0XM  H30  CBL  CBM  119.85  3.000
 0XM  H30  CBL  CBK  119.99  3.000
 0XM  CBM  CBL  CBK  120.17  3.000
 0XM  H31  CBM  CBL  119.40  3.000
 0XM  H31  CBM  CBH  119.89  3.000
 0XM  CBL  CBM  CBH  120.70  3.000
 0XM  H32  CBN  CBO  119.55  3.000
 0XM  H32  CBN  CBG  119.79  3.000
 0XM  CBO  CBN  CBG  120.66  3.000
 0XM  H33  CBO  CBP  120.04  3.000
 0XM  H33  CBO  CBN  119.60  3.000
 0XM  CBP  CBO  CBN  120.35  3.000
 0XM  H34  CBP  CBQ  120.24  3.000
 0XM  H34  CBP  CBO  120.36  3.000
 0XM  CBQ  CBP  CBO  119.40  3.000
 0XM  H35  CBQ  CBR  119.83  3.000
 0XM  H35  CBQ  CBP  120.06  3.000
 0XM  CBR  CBQ  CBP  120.11  3.000
 0XM  H36  CBR  CBQ  119.46  3.000
 0XM  H36  CBR  CBG  119.60  3.000
 0XM  CBQ  CBR  CBG  120.94  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
 0XM  CONST_01  CBP  CBO  CBN  CBG     0.00   0.0  0
 0XM  CONST_02  CBP  CBQ  CBR  CBG     0.00   0.0  0
 0XM  CONST_03  CBK  CBJ  CBI  CBH     0.00   0.0  0
 0XM  CONST_04  CBK  CBL  CBM  CBH     0.00   0.0  0
 0XM  CONST_05  CBL  CBK  CBJ  CBI     0.00   0.0  0
 0XM  CONST_06  CBL  CBM  CBH  CBI     0.00   0.0  0
 0XM  CONST_07  CBM  CBL  CBK  CBJ     0.00   0.0  0
 0XM  CONST_08  CBM  CBH  CBI  CBJ     0.00   0.0  0
 0XM  CONST_09  CBQ  CBP  CBO  CBN     0.00   0.0  0
 0XM  CONST_10  CBQ  CBR  CBG  CBN     0.00   0.0  0
 0XM  CONST_11  CBR  CBQ  CBP  CBO     0.00   0.0  0
 0XM  CONST_12  CBR  CBG  CBN  CBO     0.00   0.0  0
 0XM  CONST_13  CBO  CBN  CBG  CBF   180.00   0.0  0
 0XM  CONST_14  CBQ  CBR  CBG  CBF   180.00   0.0  0
 0XM  CONST_15  CBJ  CBI  CBH  CBF   180.00   0.0  0
 0XM  CONST_16  CBL  CBM  CBH  CBF   180.00   0.0  0
 0XM  CONST_17  H33  CBO  CBN  CBG   180.00   0.0  0
 0XM  CONST_18  H35  CBQ  CBR  CBG   180.00   0.0  0
 0XM  CONST_19  H28  CBJ  CBI  CBH   180.00   0.0  0
 0XM  CONST_20  H30  CBL  CBM  CBH   180.00   0.0  0
 0XM  CONST_21  H29  CBK  CBJ  CBI   180.00   0.0  0
 0XM  CONST_22  H31  CBM  CBH  CBI   180.00   0.0  0
 0XM  CONST_23  H27  CBI  CBJ  CBK   180.00   0.0  0
 0XM  CONST_24  H34  CBP  CBO  CBN   180.00   0.0  0
 0XM  CONST_25  H36  CBR  CBG  CBN   180.00   0.0  0
 0XM  CONST_26  H32  CBN  CBO  CBP   180.00   0.0  0
 0XM  Var_01    CBI  CBH  CBF  CBG  -127.20  30.0  2
 0XM  Var_02    CBN  CBG  CBF  CBH  -127.29  30.0  2
 0XM  Var_03    H12  NAV  CBF  CBG   171.76  30.0  3

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
 0XM  plan-1  CBF  0.020
 0XM  plan-1  CBH  0.020
 0XM  plan-1  CBI  0.020
 0XM  plan-1  CBJ  0.020
 0XM  plan-1  CBK  0.020
 0XM  plan-1  CBL  0.020
 0XM  plan-1  CBM  0.020
 0XM  plan-1  H27  0.020
 0XM  plan-1  H28  0.020
 0XM  plan-1  H29  0.020
 0XM  plan-1  H30  0.020
 0XM  plan-1  H31  0.020
 0XM  plan-2  CBF  0.020
 0XM  plan-2  CBG  0.020
 0XM  plan-2  CBN  0.020
 0XM  plan-2  CBO  0.020
 0XM  plan-2  CBP  0.020
 0XM  plan-2  CBQ  0.020
 0XM  plan-2  CBR  0.020
 0XM  plan-2  H32  0.020
 0XM  plan-2  H33  0.020
 0XM  plan-2  H34  0.020
 0XM  plan-2  H35  0.020
 0XM  plan-2  H36  0.020

