3T4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N2	sing	1.48Å	1.41Å
C1	C5	doub	1.38Å	1.39Å	Aromatic
C1	C25	sing	1.40Å	1.39Å	Aromatic
CL1	C13	sing	1.74Å	1.76Å
N2	O3	sing	1.22Å	1.22Å
N2	O4	doub	1.22Å	1.23Å
C5	C6	sing	1.38Å	1.39Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	C7	sing	1.51Å	1.52Å
C6	C23	doub	1.38Å	1.39Å	Aromatic
C7	N8	sing	1.47Å	1.46Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
N8	C9	sing	1.35Å	1.32Å
N8	HN8	sing	0.97Å	1.00Å
C9	C10	sing	1.48Å	1.49Å
C9	O22	doub	1.22Å	1.23Å
C10	C11	doub	1.40Å	1.39Å	Aromatic
C10	C16	sing	1.40Å	1.40Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C12	C13	doub	1.39Å	1.39Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C13	C15	sing	1.38Å	1.38Å	Aromatic
C15	C16	doub	1.39Å	1.38Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	O17	sing	1.36Å	1.35Å
O17	C18	sing	1.43Å	1.41Å
C18	C19	sing	1.51Å	1.51Å
C18	H18	sing	1.09Å	1.10Å
C18	H18A	sing	1.09Å	1.10Å
C19	O20	doub	1.21Å	1.22Å
C19	O21	sing	1.34Å	1.26Å
C23	C24	sing	1.38Å	1.39Å	Aromatic
C23	H23	sing	1.08Å	1.08Å
C24	C25	doub	1.40Å	1.39Å	Aromatic
C24	H24	sing	1.08Å	1.08Å
C25	C26	sing	1.43Å	1.29Å
C26	N27	trip	1.14Å	1.16Å
O21	H121	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C1	C5	118.1°	120.1°
N2	C1	C25	122.2°	120.1°
C1	N2	O3	119.4°	120.0°
C1	N2	O4	120.8°	120.0°
C5	C1	C25	119.7°	119.8°
C1	C5	C6	120.6°	120.1°
C1	C5	H5	119.7°	119.9°
C1	C25	C24	120.0°	119.7°
C1	C25	C26	122.1°	120.1°
CL1	C13	C12	118.6°	119.8°
CL1	C13	C15	119.3°	119.8°
O3	N2	O4	119.6°	120.0°
C6	C5	H5	119.7°	119.9°
C5	C6	C7	118.9°	119.8°
C5	C6	C23	119.1°	120.3°
C7	C6	C23	121.9°	119.8°
C6	C7	N8	113.8°	109.5°
C6	C7	H7	108.0°	109.5°
C6	C7	H7A	108.1°	109.5°
C6	C23	C24	120.7°	120.1°
C6	C23	H23	119.6°	119.9°
N8	C7	H7	108.1°	109.5°
N8	C7	H7A	108.0°	109.4°
C7	N8	C9	122.3°	120.0°
C7	N8	HN8	118.8°	120.0°
H7	C7	H7A	110.9°	109.5°
C9	N8	HN8	118.8°	120.0°
N8	C9	C10	120.6°	120.0°
N8	C9	O22	120.5°	120.1°
C10	C9	O22	118.9°	120.0°
C9	C10	C11	117.0°	120.2°
C9	C10	C16	122.4°	120.2°
C11	C10	C16	120.6°	119.6°
C10	C11	C12	119.3°	119.9°
C10	C11	H11	120.4°	120.1°
C10	C16	C15	120.2°	119.7°
C10	C16	O17	118.7°	120.1°
C12	C11	H11	120.3°	120.0°
C11	C12	C13	119.4°	120.3°
C11	C12	H12	120.3°	119.8°
C13	C12	H12	120.3°	119.9°
C12	C13	C15	122.0°	120.3°
C13	C15	C16	118.4°	120.1°
C13	C15	H15	120.8°	120.0°
C16	C15	H15	120.8°	119.9°
C15	C16	O17	121.2°	120.2°
C16	O17	C18	118.4°	117.0°
O17	C18	C19	103.0°	109.5°
O17	C18	H18	111.7°	109.4°
O17	C18	H18A	111.7°	109.5°
C19	C18	H18	111.7°	109.4°
C19	C18	H18A	111.7°	109.5°
C18	C19	O20	116.1°	120.0°
C18	C19	O21	121.0°	120.0°
H18	C18	H18A	107.2°	109.5°
O20	C19	O21	122.9°	120.0°
C19	O21	H121	109.5°	117.0°
C24	C23	H23	119.6°	120.0°
C23	C24	C25	119.9°	119.9°
C23	C24	H24	120.1°	120.0°
C25	C24	H24	120.0°	120.1°
C24	C25	C26	117.9°	120.1°
C25	C26	N27	179.9°	180.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C1	C5	C25	178.3°	179.6°
C1	N2	O3	O4	176.5°	180.0°
N2	C1	C5	C6	179.2°	180.0°
N2	C1	C5	H5	0.8°	0.1°
N2	C1	C25	C24	179.7°	179.8°
N2	C1	C25	C26	2.3°	0.1°
C5	C1	N2	O3	1.1°	0.1°
C5	C1	N2	O4	175.3°	180.0°
C1	C5	C6	H5	180.0°	179.9°
C1	C5	C6	C7	179.7°	179.9°
C1	C5	C6	C23	0.0°	0.1°
C5	C1	C25	C24	1.4°	0.6°
C5	C1	C25	C26	179.4°	179.7°
C25	C1	N2	O3	179.4°	179.7°
C25	C1	N2	O4	3.0°	0.3°
C25	C1	C5	C6	0.8°	0.4°
C25	C1	C5	H5	179.2°	179.7°
C1	C25	C24	C23	1.2°	0.5°
C1	C25	C24	C26	178.1°	179.8°
C1	C25	C24	H24	178.8°	179.7°
C1	C25	C26	N27	24.8°	74.9°
CL1	C13	C12	C11	179.3°	180.0°
CL1	C13	C12	C15	179.2°	180.0°
CL1	C13	C12	H12	0.7°	0.0°
CL1	C13	C15	C16	179.5°	179.7°
CL1	C13	C15	H15	0.6°	0.1°
C5	C6	C7	C23	179.7°	180.0°
C5	C6	C7	N8	172.1°	89.9°
C5	C6	C7	H7	67.9°	150.0°
C5	C6	C7	H7A	52.2°	30.0°
C5	C6	C23	C24	0.2°	0.0°
C5	C6	C23	H23	179.8°	179.9°
H5	C5	C6	C7	0.3°	0.1°
H5	C5	C6	C23	180.0°	180.0°
C6	C7	N8	H7	120.0°	120.1°
C6	C7	N8	H7A	120.0°	120.0°
C6	C7	H7	H7A	118.2°	120.0°
C6	C7	N8	C9	94.4°	179.9°
C6	C7	N8	HN8	85.6°	0.1°
C7	C6	C23	C24	179.9°	180.0°
C7	C6	C23	H23	0.1°	0.0°
C23	C6	C7	N8	8.2°	90.0°
C23	C6	C7	H7	111.8°	30.0°
C23	C6	C7	H7A	128.2°	150.0°
C6	C23	C24	H23	180.0°	179.9°
C6	C23	C24	C25	0.4°	0.2°
C6	C23	C24	H24	179.6°	179.9°
N8	C7	H7	H7A	118.2°	120.0°
C7	N8	C9	HN8	180.0°	179.9°
C7	N8	C9	C10	179.1°	180.0°
C7	N8	C9	O22	2.4°	0.1°
H7	C7	N8	C9	25.6°	59.9°
H7	C7	N8	HN8	154.4°	120.0°
H7A	C7	N8	C9	145.6°	60.1°
H7A	C7	N8	HN8	34.4°	120.0°
N8	C9	C10	O22	178.6°	179.9°
N8	C9	C10	C11	154.9°	0.1°
N8	C9	C10	C16	27.1°	179.7°
HN8	N8	C9	C10	1.0°	0.1°
HN8	N8	C9	O22	177.6°	180.0°
C9	C10	C11	C16	178.1°	179.7°
C9	C10	C11	C12	179.4°	180.0°
C9	C10	C11	H11	0.6°	0.0°
C9	C10	C16	C15	179.1°	179.8°
C9	C10	C16	O17	0.8°	0.1°
O22	C9	C10	C11	23.7°	180.0°
O22	C9	C10	C16	154.3°	0.3°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.7°	0.0°
C10	C11	C12	H12	179.3°	180.0°
C11	C10	C16	C15	1.1°	0.5°
C11	C10	C16	O17	178.8°	179.8°
C16	C10	C11	C12	1.3°	0.3°
C16	C10	C11	H11	178.7°	179.7°
C10	C16	C15	C13	0.4°	0.6°
C10	C16	C15	O17	179.9°	179.7°
C10	C16	C15	H15	179.6°	179.7°
C10	C16	O17	C18	163.0°	180.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C15	0.1°	0.0°
H11	C11	C12	C13	179.3°	180.0°
H11	C11	C12	H12	0.7°	0.0°
C12	C13	C15	C16	0.2°	0.3°
C12	C13	C15	H15	179.8°	180.0°
H12	C12	C13	C15	179.9°	180.0°
C13	C15	C16	H15	180.0°	179.7°
C13	C15	C16	O17	179.6°	179.8°
C15	C16	O17	C18	17.1°	0.3°
H15	C15	C16	O17	0.5°	0.0°
C16	O17	C18	C19	87.6°	180.0°
C16	O17	C18	H18	32.4°	60.1°
C16	O17	C18	H18A	152.4°	60.0°
O17	C18	C19	H18	120.0°	120.0°
O17	C18	C19	H18A	120.0°	120.0°
O17	C18	H18	H18A	122.6°	120.0°
O17	C18	C19	O20	171.5°	0.0°
O17	C18	C19	O21	9.1°	179.9°
C19	C18	H18	H18A	122.6°	120.0°
C18	C19	O20	O21	179.4°	180.0°
C18	C19	O21	H121	179.4°	180.0°
H18	C18	C19	O20	51.5°	120.0°
H18	C18	C19	O21	129.1°	60.0°
H18A	C18	C19	O20	68.5°	120.0°
H18A	C18	C19	O21	110.9°	60.0°
O20	C19	O21	H121	0.0°	0.0°
C23	C24	C25	H24	180.0°	179.9°
C23	C24	C25	C26	179.3°	179.8°
H23	C23	C24	C25	179.6°	179.8°
H23	C23	C24	H24	0.4°	0.1°
C24	C25	C26	N27	153.3°	104.8°
H24	C24	C25	C26	0.7°	0.1°

Definition date:	2011-08-03
Last modified:	2011-09-30
Release status:	REL
Processing site:	RCSB