# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 00:33:54 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: (1r,3R,5S,7r)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@]12CC3C[C@@](C)(C1)CC(N)(C3)C2
#
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
 377  377  (1r,3R,5S,7r)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decan-1-amine  ligand  34  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_377
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
 377  C10  C  C     0  -0.394   0.6738  -1.2609  -1.2889
 377  C11  C  C     0  -0.415  -1.4381   0.0638  -1.2636
 377  N01  N  NH2   0  -0.803  -2.7767   0.1164   0.8515
 377  C02  C  CT    0  -0.097   0.7942   1.2583   0.2334
 377  C03  C  CR6   0  -0.097   0.7048  -1.2736   0.2439
 377  C04  C  CR6   0   0.084  -1.4391   0.0695   0.2716
 377  C05  C  CR16  0  -0.249  -0.0051   0.0105  -1.7968
 377  C06  C  CH2   0  -0.367   1.4579  -0.0307   0.7296
 377  C07  C  CH2   0  -0.384  -0.6485   1.2880   0.7516
 377  C08  C  C     0  -0.383  -0.7362  -1.1980   0.7610
 377  C09  C  CH2   0  -0.393   0.7636   1.2344  -1.2997
 377  C12  C  CH3   0  -0.645   1.5593   2.4767   0.7316
 377  C13  C  CH3   0  -0.644   1.3798  -2.5404   0.7509
 377  H1   H  H     0   0.217   1.6948  -1.3324  -1.6803
 377  H2   H  H     0   0.217   0.1368  -2.1450  -1.6511
 377  H3   H  H     0   0.215  -2.0100  -0.7980  -1.6276
 377  H4   H  H     0   0.216  -1.9467   0.9618  -1.6341
 377  H5   H  HNH2  0   0.333  -3.2645   0.9358   0.5045
 377  H6   H  HNH2  0   0.333  -3.3128  -0.6764   0.5137
 377  H8   H  HCR6  0   0.220  -0.0200   0.0065  -2.8910
 377  H9   H  HCH2  0   0.214   2.4977  -0.0705   0.3834
 377  H10  H  HCH2  0   0.213   1.4953  -0.0279   1.8261
 377  H11  H  HCH2  0   0.216  -0.6548   1.3185   1.8473
 377  H12  H  HCH2  0   0.214  -1.1443   2.2059   0.4093
 377  H13  H  H     0   0.214  -1.2951  -2.0808   0.4235
 377  H14  H  H     0   0.216  -0.7458  -1.2187   1.8568
 377  H15  H  HCH2  0   0.217   0.2934   2.1517  -1.6715
 377  H16  H  HCH2  0   0.216   1.7874   1.2246  -1.6895
 377  H17  H  HCH3  0   0.219   1.5547   2.5287   1.8230
 377  H18  H  HCH3  0   0.219   2.6020   2.4479   0.4063
 377  H19  H  HCH3  0   0.219   1.1181   3.4017   0.3528
 377  H20  H  HCH3  0   0.219   2.4187  -2.5971   0.4174
 377  H21  H  HCH3  0   0.219   1.3802  -2.5810   1.8428
 377  H22  H  HCH3  0   0.219   0.8656  -3.4327   0.3851

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
 377  C12  C02  single  1.523  0.020  1.523
 377  C09  C02  single  1.534  0.020  1.534
 377  C09  C05  single  1.528  0.020  1.528
 377  C02  C07  single  1.533  0.020  1.533
 377  C02  C06  single  1.532  0.020  1.532
 377  C05  C11  single  1.530  0.020  1.530
 377  C05  C10  single  1.528  0.020  1.528
 377  C07  C04  single  1.530  0.020  1.530
 377  C11  C04  single  1.535  0.020  1.535
 377  C06  C03  single  1.532  0.020  1.532
 377  C10  C03  single  1.533  0.020  1.533
 377  C04  N01  single  1.459  0.020  1.459
 377  C04  C08  single  1.530  0.020  1.530
 377  C03  C08  single  1.533  0.020  1.533
 377  C03  C13  single  1.522  0.020  1.522
 377  C10  H1   single  0.970  0.020  1.090
 377  C10  H2   single  0.970  0.020  1.090
 377  C11  H3   single  0.970  0.020  1.090
 377  C11  H4   single  0.970  0.020  1.090
 377  N01  H5   single  0.890  0.020  1.040
 377  N01  H6   single  0.890  0.020  1.040
 377  C05  H8   single  0.970  0.020  1.090
 377  C06  H9   single  0.970  0.020  1.090
 377  C06  H10  single  0.970  0.020  1.090
 377  C07  H11  single  0.970  0.020  1.090
 377  C07  H12  single  0.970  0.020  1.090
 377  C08  H13  single  0.970  0.020  1.090
 377  C08  H14  single  0.970  0.020  1.090
 377  C09  H15  single  0.970  0.020  1.090
 377  C09  H16  single  0.970  0.020  1.090
 377  C12  H17  single  0.970  0.020  1.090
 377  C12  H18  single  0.970  0.020  1.090
 377  C12  H19  single  0.970  0.020  1.090
 377  C13  H20  single  0.970  0.020  1.090
 377  C13  H21  single  0.970  0.020  1.090
 377  C13  H22  single  0.970  0.020  1.090

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
 377  H2   C10  H1   106.61  3.000
 377  H2   C10  C05  110.10  3.000
 377  H1   C10  C05  110.46  3.000
 377  H2   C10  C03  109.49  3.000
 377  H1   C10  C03  109.74  3.000
 377  C05  C10  C03  110.37  3.000
 377  H4   C11  H3   106.83  3.000
 377  H4   C11  C05  110.20  3.000
 377  H3   C11  C05  110.21  3.000
 377  H4   C11  C04  109.54  3.000
 377  H3   C11  C04  109.55  3.000
 377  C05  C11  C04  110.45  3.000
 377  H6   N01  H5   105.24  3.000
 377  H6   N01  C04  109.09  3.000
 377  H5   N01  C04  109.32  3.000
 377  C12  C02  C09  110.46  3.000
 377  C09  C02  C07  108.63  3.000
 377  C12  C02  C07  110.29  3.000
 377  C07  C02  C06  108.32  3.000
 377  C09  C02  C06  108.62  3.000
 377  C12  C02  C06  110.46  3.000
 377  C13  C03  C08  110.21  3.000
 377  C13  C03  C06  110.58  3.000
 377  C08  C03  C06  108.37  3.000
 377  C13  C03  C10  110.41  3.000
 377  C08  C03  C10  108.53  3.000
 377  C06  C03  C10  108.67  3.000
 377  C08  C04  C07  108.79  3.000
 377  C08  C04  N01  108.71  3.000
 377  C07  C04  N01  108.88  3.000
 377  C08  C04  C11  108.45  3.000
 377  N01  C04  C11  113.48  3.000
 377  C07  C04  C11  108.45  3.000
 377  H8   C05  C09  109.57  3.000
 377  H8   C05  C11  109.63  3.000
 377  C09  C05  C11  109.26  3.000
 377  H8   C05  C10  109.59  3.000
 377  C11  C05  C10  109.22  3.000
 377  C09  C05  C10  109.55  3.000
 377  H10  C06  H9   106.46  3.000
 377  H10  C06  C03  109.61  3.000
 377  H9   C06  C03  109.66  3.000
 377  H10  C06  C02  109.65  3.000
 377  H9   C06  C02  109.81  3.000
 377  C03  C06  C02  111.52  3.000
 377  H12  C07  H11  106.60  3.000
 377  H12  C07  C04  109.55  3.000
 377  H11  C07  C04  109.44  3.000
 377  H12  C07  C02  109.62  3.000
 377  H11  C07  C02  110.11  3.000
 377  C04  C07  C02  111.40  3.000
 377  H14  C08  H13  106.72  3.000
 377  H14  C08  C04  109.35  3.000
 377  H13  C08  C04  109.51  3.000
 377  H14  C08  C03  110.16  3.000
 377  H13  C08  C03  109.59  3.000
 377  C04  C08  C03  111.40  3.000
 377  H16  C09  H15  106.72  3.000
 377  H16  C09  C05  110.31  3.000
 377  H15  C09  C05  110.13  3.000
 377  H16  C09  C02  109.71  3.000
 377  H15  C09  C02  109.56  3.000
 377  C05  C09  C02  110.35  3.000
 377  H19  C12  H18  107.73  3.000
 377  H19  C12  H17  107.72  3.000
 377  H18  C12  H17  107.62  3.000
 377  H19  C12  C02  111.17  3.000
 377  H18  C12  C02  111.16  3.000
 377  H17  C12  C02  111.28  3.000
 377  H22  C13  H21  107.71  3.000
 377  H22  C13  H20  107.63  3.000
 377  H21  C13  H20  107.62  3.000
 377  H22  C13  C03  111.06  3.000
 377  H21  C13  C03  111.34  3.000
 377  H20  C13  C03  111.29  3.000

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
 377  chir_01  C02  C09  C07  C06  negativ
 377  chir_02  C03  C10  C08  C13  negativ
 377  chir_03  C04  C08  C11  C07  positiv
 377  chir_04  C05  C09  C11  C10  positiv

