P65

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
NH1	C3	sing	1.39Å	1.35Å
C3	N2	doub	1.32Å	1.36Å	Aromatic
C3	N4	sing	1.33Å	1.34Å	Aromatic
N2	C1	sing	1.33Å	1.37Å	Aromatic
N4	C5	doub	1.33Å	1.36Å	Aromatic
C1	CM1	sing	1.51Å	1.51Å
C1	C6	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.40Å	1.38Å	Aromatic
C5	NH2	sing	1.39Å	1.36Å
C6	O7	sing	1.36Å	1.36Å
O7	C8	sing	1.43Å	1.43Å
C8	C9	sing	1.53Å	1.54Å
CL1	C13	sing	1.74Å	1.54Å
C13	C14	doub	1.38Å	1.40Å	Aromatic
C13	C12	sing	1.39Å	1.39Å	Aromatic
C14	C15	sing	1.38Å	1.41Å	Aromatic
C9	C10	sing	1.53Å	1.52Å
O11	C12	sing	1.36Å	1.38Å
O11	C10	sing	1.43Å	1.42Å
C12	C17	doub	1.39Å	1.40Å	Aromatic
C15	CL2	sing	1.74Å	1.51Å
C15	C16	doub	1.38Å	1.37Å	Aromatic
C17	C16	sing	1.38Å	1.39Å	Aromatic
C16	CL3	sing	1.74Å	1.53Å
NH2	H1	sing	0.97Å	1.00Å
NH2	H2	sing	0.97Å	1.00Å
NH1	H3	sing	0.97Å	1.00Å
NH1	H4	sing	0.97Å	1.00Å
CM1	H5	sing	1.09Å	1.10Å
CM1	H6	sing	1.09Å	1.10Å
CM1	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C17	H14	sing	1.08Å	1.08Å
C14	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
NH1	C3	N2	122.3°	119.2°
NH1	C3	N4	117.8°	119.1°
C3	NH1	H3	109.5°	120.0°
C3	NH1	H4	109.4°	120.0°
N2	C3	N4	119.9°	121.7°
C3	N2	C1	120.6°	121.0°
C3	N4	C5	121.7°	120.6°
N2	C1	CM1	121.0°	120.4°
N2	C1	C6	119.1°	119.2°
N4	C5	C6	119.4°	119.0°
N4	C5	NH2	119.5°	120.5°
CM1	C1	C6	119.9°	120.4°
C1	CM1	H5	109.5°	109.5°
C1	CM1	H6	109.4°	109.5°
C1	CM1	H7	109.5°	109.5°
C1	C6	C5	119.3°	118.4°
C1	C6	O7	120.9°	120.8°
C6	C5	NH2	121.0°	120.5°
C5	C6	O7	119.8°	120.8°
C5	NH2	H1	109.5°	120.0°
C5	NH2	H2	109.5°	120.0°
C6	O7	C8	118.3°	117.0°
O7	C8	C9	111.8°	109.5°
O7	C8	H8	108.9°	109.5°
O7	C8	H9	108.9°	109.5°
C8	C9	C10	111.7°	109.5°
C9	C8	H8	108.9°	109.4°
C9	C8	H9	108.9°	109.5°
C8	C9	H10	108.9°	109.4°
C8	C9	H11	108.9°	109.5°
CL1	C13	C14	122.0°	120.0°
CL1	C13	C12	120.3°	120.0°
C14	C13	C12	117.6°	119.9°
C13	C14	C15	120.2°	120.0°
C13	C14	H15	119.9°	120.0°
C13	C12	O11	118.4°	120.0°
C13	C12	C17	121.4°	119.9°
C14	C15	CL2	123.7°	120.0°
C14	C15	C16	121.9°	120.1°
C15	C14	H15	119.9°	120.0°
C9	C10	O11	110.2°	109.5°
C10	C9	H10	108.9°	109.5°
C10	C9	H11	108.9°	109.5°
C9	C10	H12	109.3°	109.5°
C9	C10	H13	109.3°	109.5°
C12	O11	C10	120.3°	117.0°
O11	C12	C17	120.2°	120.0°
O11	C10	H12	109.3°	109.4°
O11	C10	H13	109.3°	109.4°
C12	C17	C16	120.8°	120.0°
C12	C17	H14	119.6°	120.0°
CL2	C15	C16	114.3°	120.0°
C15	C16	C17	118.0°	120.0°
C15	C16	CL3	117.3°	120.0°
C17	C16	CL3	124.7°	120.0°
C16	C17	H14	119.6°	120.0°
H1	NH2	H2	109.5°	120.0°
H3	NH1	H4	109.4°	120.0°
H5	CM1	H6	109.5°	109.4°
H5	CM1	H7	109.5°	109.4°
H6	CM1	H7	109.5°	109.5°
H8	C8	H9	109.5°	109.4°
H10	C9	H11	109.5°	109.4°
H12	C10	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
NH1	C3	N2	N4	180.0°	180.0°
NH1	C3	N2	C1	179.5°	179.9°
NH1	C3	N4	C5	179.7°	180.0°
C3	NH1	H3	H4	120.0°	179.9°
N2	C3	N4	C5	0.3°	0.0°
C3	N2	C1	CM1	179.3°	180.0°
C3	N2	C1	C6	0.4°	0.0°
N2	C3	NH1	H3	0.0°	0.1°
N2	C3	NH1	H4	120.0°	180.0°
N4	C3	N2	C1	0.5°	0.0°
C3	N4	C5	C6	1.1°	0.0°
C3	N4	C5	NH2	179.8°	179.7°
N4	C3	NH1	H3	180.0°	180.0°
N4	C3	NH1	H4	60.0°	0.1°
N2	C1	CM1	C6	179.7°	179.9°
N2	C1	C6	C5	0.5°	0.0°
N2	C1	C6	O7	179.1°	179.7°
N2	C1	CM1	H5	0.0°	90.0°
N2	C1	CM1	H6	120.0°	150.0°
N2	C1	CM1	H7	120.0°	30.0°
N4	C5	C6	C1	1.2°	0.0°
N4	C5	C6	NH2	178.6°	179.7°
N4	C5	C6	O7	179.8°	179.7°
N4	C5	NH2	H1	0.0°	179.7°
N4	C5	NH2	H2	120.0°	0.0°
CM1	C1	C6	C5	179.8°	180.0°
CM1	C1	C6	O7	1.2°	0.2°
C1	CM1	H5	H6	120.0°	120.0°
C1	CM1	H5	H7	120.0°	120.0°
C1	CM1	H6	H7	120.0°	120.1°
C1	C6	C5	O7	178.6°	179.8°
C1	C6	C5	NH2	179.8°	179.8°
C1	C6	O7	C8	100.7°	90.3°
C6	C1	CM1	H5	179.7°	89.9°
C6	C1	CM1	H6	60.3°	30.0°
C6	C1	CM1	H7	59.7°	150.1°
C5	C6	O7	C8	77.8°	90.0°
C6	C5	NH2	H1	178.6°	0.0°
C6	C5	NH2	H2	58.6°	179.7°
NH2	C5	C6	O7	1.6°	0.0°
C5	NH2	H1	H2	120.0°	179.7°
C6	O7	C8	C9	179.8°	179.9°
C6	O7	C8	H8	59.4°	60.0°
C6	O7	C8	H9	59.9°	60.0°
O7	C8	C9	H8	120.4°	120.0°
O7	C8	C9	H9	120.3°	120.1°
O7	C8	C9	C10	59.1°	180.0°
O7	C8	H8	H9	118.9°	120.0°
O7	C8	C9	H10	179.4°	60.0°
O7	C8	C9	H11	61.3°	60.0°
C8	C9	C10	H10	120.3°	120.0°
C8	C9	C10	H11	120.4°	120.0°
C8	C9	C10	O11	80.4°	180.0°
C9	C8	H8	H9	118.9°	119.9°
C8	C9	H10	H11	119.0°	119.9°
C8	C9	C10	H12	159.5°	60.1°
C8	C9	C10	H13	39.7°	60.0°
CL1	C13	C14	C12	178.0°	179.6°
CL1	C13	C14	C15	178.3°	180.0°
CL1	C13	C12	O11	1.4°	0.2°
CL1	C13	C12	C17	177.4°	180.0°
CL1	C13	C14	H15	1.7°	0.2°
C13	C14	C15	H15	180.0°	179.8°
C14	C13	C12	O11	179.4°	179.8°
C14	C13	C12	C17	0.6°	0.4°
C13	C14	C15	CL2	179.8°	179.8°
C13	C14	C15	C16	1.5°	0.2°
C12	C13	C14	C15	0.3°	0.4°
C13	C12	O11	C17	178.8°	179.8°
C13	C12	O11	C10	166.7°	179.8°
C13	C12	C17	C16	0.5°	0.2°
C13	C12	C17	H14	179.5°	179.8°
C12	C13	C14	H15	179.7°	179.8°
C14	C15	CL2	C16	178.8°	180.0°
C14	C15	C16	C17	1.6°	0.0°
C14	C15	C16	CL3	179.3°	180.0°
C9	C10	O11	C12	171.7°	180.0°
C9	C10	O11	H12	120.1°	120.0°
C9	C10	O11	H13	120.1°	120.0°
C10	C9	C8	H8	61.3°	60.0°
C10	C9	C8	H9	179.4°	59.9°
C10	C9	H10	H11	118.9°	120.0°
C9	C10	H12	H13	119.7°	120.1°
O11	C12	C17	C16	179.2°	180.0°
C12	O11	C10	H12	68.2°	60.0°
C12	O11	C10	H13	51.5°	60.0°
O11	C12	C17	H14	0.8°	0.0°
C10	O11	C12	C17	14.5°	0.0°
O11	C10	C9	H10	40.0°	60.0°
O11	C10	C9	H11	159.3°	60.0°
O11	C10	H12	H13	119.6°	119.9°
C12	C17	C16	C15	0.6°	0.0°
C12	C17	C16	H14	180.0°	180.0°
C12	C17	C16	CL3	179.6°	180.0°
CL2	C15	C16	C17	179.5°	180.0°
CL2	C15	C16	CL3	0.5°	0.0°
CL2	C15	C14	H15	0.2°	0.1°
C15	C16	C17	CL3	178.9°	180.0°
C15	C16	C17	H14	179.3°	180.0°
C16	C15	C14	H15	178.5°	180.0°
CL3	C16	C17	H14	0.4°	0.0°
H5	CM1	H6	H7	120.0°	120.0°
H8	C8	C9	H10	59.0°	NaN°
H8	C8	C9	H11	178.4°	60.1°
H9	C8	C9	H10	60.3°	60.1°
H9	C8	C9	H11	59.1°	180.0°
H10	C9	C10	H12	80.1°	180.0°
H10	C9	C10	H13	160.1°	60.0°
H11	C9	C10	H12	39.2°	59.9°
H11	C9	C10	H13	80.6°	NaN°

Release date:	2012-11-09
Definition date:	2012-03-02
Last modified:	2012-11-09
Release status:	REL
Processing site:	PDBJ
Derived from:	4DPH