# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 10:04:07 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 1-[3-(4-methylpiperazin-1-yl)phenyl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2cccc(CN)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
 91B  91B  1-[3-(4-methylpiperazin-1-yl)phenyl]methanamine  ligand  34  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_91B
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
 91B  C11   C  CR16  0  -0.227  -2.2716  -2.0482  -0.0434
 91B  C10   C  CR16  0  -0.325  -3.2017  -1.0236  -0.0824
 91B  C12   C  CR16  0  -0.378  -0.9073  -1.7861  -0.0121
 91B  C8    C  CR16  0  -0.395  -1.3979   0.5599  -0.0235
 91B  C9    C  CR6   0   0.102  -2.7588   0.2989  -0.0788
 91B  C7    C  CR6   0   0.385  -0.4414  -0.4670   0.0029
 91B  C3    C  CH2   0  -0.313   1.8564  -1.2430   0.2417
 91B  C5    C  CH2   0  -0.306   1.4219   0.8623  -0.8318
 91B  C2    C  CH2   0  -0.278   3.2154  -0.7167   0.6647
 91B  C6    C  CH2   0  -0.283   2.7817   1.3592  -0.3852
 91B  C15   C  CH3   0  -0.519   5.0383   0.7195   0.0895
 91B  C13   C  CH2   0  -0.335  -3.7319   1.4499  -0.1577
 91B  N4    N  NT    0  -0.518   0.9161  -0.1523   0.0828
 91B  N1    N  NT    0  -0.412   3.7182   0.2605  -0.2769
 91B  N14   N  NH2   0  -0.794  -4.9939   1.1532   0.4954
 91B  H11   H  HCR6  0   0.246  -2.6050  -3.0789  -0.0502
 91B  H10   H  HCR6  0   0.238  -4.2615  -1.2376  -0.1083
 91B  H12   H  HCR6  0   0.263  -0.2208  -2.6209  -0.0085
 91B  H8    H  HCR6  0   0.249  -1.0735   1.5931   0.0239
 91B  H131  H  HCH2  0   0.212  -3.2363   2.3543   0.2211
 91B  H132  H  HCH2  0   0.239  -3.9439   1.6495  -1.2128
 91B  H31C  H  HCH2  0   0.211   1.9590  -1.8320  -0.6828
 91B  H32C  H  HCH2  0   0.250   1.5035  -1.9190   1.0217
 91B  H21C  H  HCH2  0   0.192   3.1350  -0.2957   1.6826
 91B  H22C  H  HCH2  0   0.240   3.9125  -1.5562   0.7191
 91B  H51C  H  HCH2  0   0.254   0.7411   1.7099  -0.8712
 91B  H52C  H  HCH2  0   0.214   1.4996   0.4587  -1.8523
 91B  H61C  H  HCH2  0   0.239   3.1517   2.0770  -1.1212
 91B  H62C  H  HCH2  0   0.193   2.6769   1.9004   0.5718
 91B  H151  H  HCH3  0   0.234   5.7329  -0.1211   0.1181
 91B  H152  H  HCH3  0   0.233   5.4056   1.4326  -0.6501
 91B  H153  H  HCH3  0   0.192   5.0656   1.2128   1.0737
 91B  H141  H  HNH2  0   0.343  -4.8599   1.1255   1.4984
 91B  H142  H  HNH2  0   0.353  -5.6463   1.9061   0.3201

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
 91B  C11  C10   aromatic  1.384  0.020  1.384
 91B  C11  C12   aromatic  1.390  0.020  1.390
 91B  C10  C9    aromatic  1.395  0.020  1.395
 91B  C12  C7    aromatic  1.399  0.020  1.399
 91B  C8   C9    aromatic  1.387  0.020  1.387
 91B  C8   C7    aromatic  1.404  0.020  1.404
 91B  C9   C13   single    1.509  0.020  1.509
 91B  C7   N4    single    1.396  0.020  1.396
 91B  C3   C2    single    1.517  0.020  1.517
 91B  C3   N4    single    1.449  0.020  1.449
 91B  C5   C6    single    1.515  0.020  1.515
 91B  C5   N4    single    1.457  0.020  1.457
 91B  C2   N1    single    1.447  0.020  1.447
 91B  C6   N1    single    1.448  0.020  1.448
 91B  C15  N1    single    1.445  0.020  1.445
 91B  C13  N14   single    1.452  0.020  1.452
 91B  C11  H11   single    0.930  0.020  1.080
 91B  C10  H10   single    0.930  0.020  1.080
 91B  C12  H12   single    0.930  0.020  1.080
 91B  C8   H8    single    0.930  0.020  1.080
 91B  C13  H131  single    0.970  0.020  1.090
 91B  C13  H132  single    0.970  0.020  1.090
 91B  C3   H31C  single    0.970  0.020  1.090
 91B  C3   H32C  single    0.970  0.020  1.090
 91B  C2   H21C  single    0.970  0.020  1.090
 91B  C2   H22C  single    0.970  0.020  1.090
 91B  C5   H51C  single    0.970  0.020  1.090
 91B  C5   H52C  single    0.970  0.020  1.090
 91B  C6   H61C  single    0.970  0.020  1.090
 91B  C6   H62C  single    0.970  0.020  1.090
 91B  C15  H151  single    0.970  0.020  1.090
 91B  C15  H152  single    0.970  0.020  1.090
 91B  C15  H153  single    0.970  0.020  1.090
 91B  N14  H141  single    0.890  0.020  1.040
 91B  N14  H142  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
 91B  H11   C11  C12   118.80  3.000
 91B  H11   C11  C10   119.81  3.000
 91B  C12   C11  C10   121.38  3.000
 91B  H10   C10  C9    119.93  3.000
 91B  H10   C10  C11   120.84  3.000
 91B  C9    C10  C11   119.23  3.000
 91B  H12   C12  C7    121.11  3.000
 91B  H12   C12  C11   118.56  3.000
 91B  C7    C12  C11   120.33  3.000
 91B  H8    C8   C7    119.50  3.000
 91B  H8    C8   C9    118.35  3.000
 91B  C7    C8   C9    122.13  3.000
 91B  C13   C9   C8    119.42  3.000
 91B  C13   C9   C10   121.21  3.000
 91B  C8    C9   C10   119.36  3.000
 91B  N4    C7   C8    119.93  3.000
 91B  N4    C7   C12   122.48  3.000
 91B  C8    C7   C12   117.56  3.000
 91B  H32C  C3   H31C  107.41  3.000
 91B  H32C  C3   N4    109.57  3.000
 91B  H31C  C3   N4    111.78  3.000
 91B  H32C  C3   C2    107.78  3.000
 91B  H31C  C3   C2    109.64  3.000
 91B  N4    C3   C2    110.53  3.000
 91B  H52C  C5   H51C  107.25  3.000
 91B  H52C  C5   N4    110.57  3.000
 91B  H51C  C5   N4    110.38  3.000
 91B  H52C  C5   C6    109.29  3.000
 91B  H51C  C5   C6    108.47  3.000
 91B  N4    C5   C6    110.79  3.000
 91B  H22C  C2   H21C  107.06  3.000
 91B  H22C  C2   N1    109.24  3.000
 91B  H21C  C2   N1    111.56  3.000
 91B  H22C  C2   C3    108.59  3.000
 91B  H21C  C2   C3    108.90  3.000
 91B  N1    C2   C3    111.35  3.000
 91B  H62C  C6   H61C  107.09  3.000
 91B  H62C  C6   N1    111.62  3.000
 91B  H61C  C6   N1    109.26  3.000
 91B  H62C  C6   C5    109.33  3.000
 91B  H61C  C6   C5    108.71  3.000
 91B  N1    C6   C5    110.72  3.000
 91B  H153  C15  H152  107.74  3.000
 91B  H153  C15  H151  107.81  3.000
 91B  H152  C15  H151  107.89  3.000
 91B  H153  C15  N1    113.05  3.000
 91B  H152  C15  N1    110.08  3.000
 91B  H151  C15  N1    110.09  3.000
 91B  H132  C13  H131  105.64  3.000
 91B  H132  C13  N14   107.62  3.000
 91B  H131  C13  N14   113.91  3.000
 91B  H132  C13  C9    108.32  3.000
 91B  H131  C13  C9    108.59  3.000
 91B  N14   C13  C9    112.40  3.000
 91B  C5    N4   C3    111.59  3.000
 91B  C5    N4   C7    117.31  3.000
 91B  C3    N4   C7    117.89  3.000
 91B  C15   N1   C6    111.65  3.000
 91B  C15   N1   C2    111.53  3.000
 91B  C6    N1   C2    109.65  3.000
 91B  H142  N14  H141  106.11  3.000
 91B  H142  N14  C13   109.31  3.000
 91B  H141  N14  C13   109.65  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
 91B  CONST_01  C8    C9   C10  C11     0.00   0.0  0
 91B  CONST_02  C8    C7   C12  C11     0.00   0.0  0
 91B  CONST_03  C7    C12  C11  C10     0.00   0.0  0
 91B  CONST_04  C7    C8   C9   C10     0.00   0.0  0
 91B  CONST_05  C9    C10  C11  C12     0.00   0.0  0
 91B  CONST_06  C9    C8   C7   C12     0.00   0.0  0
 91B  CONST_07  N4    C7   C12  C11   180.00   0.0  0
 91B  CONST_08  N4    C7   C8   C9    180.00   0.0  0
 91B  CONST_09  C13   C9   C10  C11   180.00   0.0  0
 91B  CONST_10  C13   C9   C8   C7    180.00   0.0  0
 91B  CONST_11  H12   C12  C11  C10   180.00   0.0  0
 91B  CONST_12  H8    C8   C9   C10   180.00   0.0  0
 91B  CONST_13  H10   C10  C11  C12   180.00   0.0  0
 91B  CONST_14  H11   C11  C10  C9    180.00   0.0  0
 91B  Var_01    C3    N4   C7   C12    -4.03  30.0  2
 91B  Var_02    C2    C3   N4   C7   -165.43  30.0  1
 91B  Var_03    C6    C5   N4   C7    164.60  30.0  1
 91B  Var_04    C6    N1   C2   C3     58.42  30.0  1
 91B  Var_05    C2    N1   C6   C5    -58.48  30.0  1
 91B  Var_06    N1    C2   C3   N4    -56.47  30.0  1
 91B  Var_07    N1    C6   C5   N4     56.98  30.0  1
 91B  Var_08    N14   C13  C9   C10    32.58  30.0  2
 91B  Var_09    H151  C15  N1   C2     59.58  30.0  3
 91B  Var_10    H141  N14  C13  C9     70.81  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
 91B  plan-1  C11  0.020
 91B  plan-1  C10  0.020
 91B  plan-1  C12  0.020
 91B  plan-1  C8   0.020
 91B  plan-1  C9   0.020
 91B  plan-1  C7   0.020
 91B  plan-1  C13  0.020
 91B  plan-1  N4   0.020
 91B  plan-1  H11  0.020
 91B  plan-1  H10  0.020
 91B  plan-1  H12  0.020
 91B  plan-1  H8   0.020

