3RD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	N3	doub	1.29Å	1.20Å
C1	C2	doub	1.39Å	1.43Å	Aromatic
C1	O2	sing	1.35Å	1.37Å
C2	C7	sing	1.51Å	1.54Å
N2	C2	sing	1.31Å	1.36Å	Aromatic
C3	N2	doub	1.33Å	1.37Å	Aromatic
C4	C3	sing	1.40Å	1.44Å	Aromatic
C4	C5	doub	1.40Å	1.46Å	Aromatic
C5	C1	sing	1.41Å	1.45Å	Aromatic
C6	C5	sing	1.47Å	1.57Å
C6	O1	doub	1.21Å	1.25Å
C6	H1	sing	1.08Å	1.08Å
O2	H2	sing	0.97Å	0.95Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C8	C4	sing	1.51Å	1.56Å
C8	O3	sing	1.43Å	1.45Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
P1	O3	sing	1.61Å	1.62Å
P1	O6	sing	1.61Å	1.61Å
O4	P1	doub	1.48Å	1.48Å
O5	P1	sing	1.61Å	1.62Å
O5	H8	sing	0.97Å	0.95Å
O6	H9	sing	0.97Å	0.95Å
N3	C3	sing	1.36Å	1.33Å
N1	C9	sing	1.37Å	1.47Å
C9	C10	doub	1.40Å	1.54Å	Aromatic
C9	C14	sing	1.40Å	1.54Å	Aromatic
C10	C11	sing	1.38Å	1.54Å	Aromatic
C11	C12	doub	1.40Å	1.54Å	Aromatic
C12	C13	sing	1.40Å	1.54Å	Aromatic
C13	C14	doub	1.38Å	1.54Å	Aromatic
C12	C15	sing	1.48Å	1.54Å
C15	O7	sing	1.35Å	1.43Å
C15	O8	doub	1.21Å	1.22Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
O7	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	N3	C3	144.8°	120.0°
N3	N1	C9	120.0°	120.1°
C2	C1	O2	119.9°	120.5°
C1	C2	C7	121.3°	119.5°
C1	C2	N2	120.2°	121.0°
C2	C1	C5	118.3°	119.0°
O2	C1	C5	121.9°	120.5°
C1	O2	H2	109.5°	113.9°
C7	C2	N2	118.5°	119.5°
C2	C7	H3	109.5°	109.5°
C2	C7	H4	109.5°	109.5°
C2	C7	H5	109.5°	109.5°
C2	N2	C3	123.4°	122.1°
N2	C3	C4	121.1°	120.8°
N2	C3	N3	110.8°	119.6°
C3	C4	C5	116.2°	119.0°
C3	C4	C8	121.9°	120.5°
C4	C3	N3	128.1°	119.6°
C4	C5	C1	120.7°	118.1°
C4	C5	C6	121.3°	121.0°
C5	C4	C8	121.8°	120.5°
C1	C5	C6	118.0°	120.9°
C5	C6	O1	119.9°	120.0°
C5	C6	H1	120.0°	120.0°
O1	C6	H1	120.1°	120.0°
H3	C7	H4	109.5°	109.4°
H3	C7	H5	109.5°	109.5°
H4	C7	H5	109.5°	109.5°
C4	C8	O3	95.8°	109.5°
C4	C8	H6	114.3°	109.5°
C4	C8	H7	114.3°	109.5°
O3	C8	H6	114.3°	109.5°
O3	C8	H7	114.3°	109.5°
C8	O3	P1	134.9°	123.0°
H6	C8	H7	104.2°	109.4°
O3	P1	O6	109.3°	109.5°
O3	P1	O4	112.5°	109.5°
O3	P1	O5	103.3°	109.5°
O6	P1	O4	113.6°	109.5°
O6	P1	O5	108.7°	109.5°
P1	O6	H9	109.5°	114.0°
O4	P1	O5	108.9°	109.5°
P1	O5	H8	109.5°	114.0°
N1	C9	C10	94.3°	120.0°
N1	C9	C14	145.7°	120.0°
C10	C9	C14	120.0°	119.9°
C9	C10	C11	120.0°	120.0°
C9	C10	H10	120.0°	120.0°
C9	C14	C13	120.0°	120.0°
C9	C14	H13	120.0°	120.0°
C10	C11	C12	120.0°	120.0°
C11	C10	H10	120.0°	120.0°
C10	C11	H11	120.0°	120.0°
C11	C12	C13	120.0°	120.0°
C11	C12	C15	120.0°	120.0°
C12	C11	H11	120.0°	119.9°
C12	C13	C14	120.0°	120.0°
C13	C12	C15	120.0°	120.0°
C12	C13	H12	120.0°	120.0°
C14	C13	H12	120.0°	120.0°
C13	C14	H13	120.0°	120.0°
C12	C15	O7	109.5°	120.0°
C12	C15	O8	109.5°	120.0°
O7	C15	O8	109.5°	120.0°
C15	O7	H14	109.5°	116.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	N3	C3	N2	0.0°	0.0°
N1	N3	C3	C4	179.9°	180.0°
N3	N1	C9	C10	171.4°	180.0°
N3	N1	C9	C14	12.1°	0.2°
C2	C1	O2	C5	179.9°	179.7°
C1	C2	C7	N2	179.8°	180.0°
C1	C2	N2	C3	0.1°	0.0°
C2	C1	C5	C4	0.1°	0.5°
C2	C1	C5	C6	180.0°	180.0°
C2	C1	O2	H2	169.9°	90.0°
C1	C2	C7	H3	179.8°	90.0°
C1	C2	C7	H4	59.8°	150.1°
C1	C2	C7	H5	60.1°	30.0°
O2	C1	C2	C7	0.3°	0.0°
O2	C1	C2	N2	179.9°	180.0°
O2	C1	C5	C4	179.9°	179.8°
O2	C1	C5	C6	0.0°	0.3°
C7	C2	N2	C3	179.8°	180.0°
C7	C2	C1	C5	179.8°	179.7°
C2	C7	H3	H4	120.0°	120.0°
C2	C7	H3	H5	120.0°	120.0°
C2	C7	H4	H5	120.0°	120.1°
C2	N2	C3	C4	0.1°	0.0°
N2	C2	C1	C5	0.0°	0.3°
N2	C2	C7	H3	0.0°	90.0°
N2	C2	C7	H4	120.0°	30.0°
N2	C2	C7	H5	120.0°	150.0°
C2	N2	C3	N3	179.8°	180.0°
N2	C3	C4	N3	179.9°	180.0°
N2	C3	C4	C5	0.2°	0.3°
N2	C3	C4	C8	179.6°	180.0°
C3	C4	C5	C8	179.8°	179.7°
C3	C4	C5	C1	0.3°	0.5°
C3	C4	C5	C6	179.9°	180.0°
C3	C4	C8	O3	81.0°	90.0°
C3	C4	C8	H6	39.0°	150.0°
C3	C4	C8	H7	159.0°	30.0°
C4	C5	C1	C6	179.9°	179.4°
C4	C5	C6	O1	154.1°	180.0°
C4	C5	C6	H1	25.9°	0.0°
C5	C4	C8	O3	98.8°	89.7°
C5	C4	C8	H6	141.2°	30.3°
C5	C4	C8	H7	21.2°	150.2°
C5	C4	C3	N3	179.7°	179.7°
C1	C5	C6	O1	25.7°	0.6°
C1	C5	C6	H1	154.3°	179.4°
C5	C1	O2	H2	10.2°	90.3°
C1	C5	C4	C8	179.6°	179.7°
C5	C6	O1	H1	180.0°	180.0°
C6	C5	C4	C8	0.3°	0.3°
H3	C7	H4	H5	120.0°	119.9°
C4	C8	O3	H6	120.0°	120.0°
C4	C8	O3	H7	120.0°	120.0°
C4	C8	H6	H7	125.5°	120.0°
C4	C8	O3	P1	179.8°	180.0°
C8	C4	C3	N3	0.5°	0.0°
O3	C8	H6	H7	125.5°	120.0°
C8	O3	P1	O6	133.6°	65.0°
C8	O3	P1	O4	6.5°	55.0°
C8	O3	P1	O5	110.8°	175.0°
H6	C8	O3	P1	60.2°	60.0°
H7	C8	O3	P1	59.8°	60.0°
O3	P1	O6	O4	126.5°	120.0°
O3	P1	O6	O5	112.1°	120.0°
O3	P1	O4	O5	113.9°	120.0°
O3	P1	O5	H8	119.8°	180.0°
O3	P1	O6	H9	126.5°	60.0°
O6	P1	O4	O5	121.3°	120.0°
O6	P1	O5	H8	124.2°	60.0°
O4	P1	O5	H8	0.0°	60.0°
O4	P1	O6	H9	0.0°	180.0°
O5	P1	O6	H9	121.4°	60.0°
C3	N3	N1	C9	180.0°	180.0°
N1	C9	C10	C14	177.7°	179.8°
N1	C9	C10	C11	177.8°	180.0°
N1	C9	C14	C13	176.0°	179.7°
N1	C9	C10	H10	2.2°	0.0°
N1	C9	C14	H13	4.0°	0.1°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.1°	0.1°
C10	C9	C14	C13	0.0°	0.5°
C9	C10	C11	H11	179.9°	180.0°
C10	C9	C14	H13	180.0°	179.7°
C14	C9	C10	C11	0.1°	0.2°
C9	C14	C13	C12	0.0°	0.5°
C9	C14	C13	H13	180.0°	179.8°
C14	C9	C10	H10	179.9°	179.8°
C9	C14	C13	H12	180.0°	179.7°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.0°	0.0°
C10	C11	C12	C15	180.0°	180.0°
C11	C12	C13	C15	180.0°	180.0°
C11	C12	C13	C14	0.0°	0.2°
C11	C12	C15	O7	47.9°	180.0°
C11	C12	C15	O8	72.1°	0.0°
C12	C11	C10	H10	179.9°	180.0°
C11	C12	C13	H12	180.0°	180.0°
C12	C13	C14	H12	180.0°	179.8°
C13	C12	C15	O7	132.1°	0.0°
C13	C12	C15	O8	107.9°	180.0°
C13	C12	C11	H11	180.0°	180.0°
C12	C13	C14	H13	180.0°	179.7°
C14	C13	C12	C15	180.0°	179.8°
C12	C15	O7	O8	120.0°	180.0°
C15	C12	C11	H11	0.0°	0.0°
C15	C12	C13	H12	0.0°	0.0°
C12	C15	O7	H14	120.0°	180.0°
O8	C15	O7	H14	0.0°	0.0°
H10	C10	C11	H11	0.1°	0.0°
H12	C13	C14	H13	0.0°	0.1°

Definition date:	2011-05-21
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	3RDH