MX4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C3	sing	1.53Å	1.52Å
C2	C	sing	1.51Å	1.52Å
C2	H2C1	sing	1.09Å	1.10Å
C2	H2C2	sing	1.09Å	1.10Å
C3	C4	sing	1.51Å	1.51Å
C3	H3C1	sing	1.09Å	1.10Å
C3	H3C2	sing	1.09Å	1.10Å
C4	O5	doub	1.21Å	1.24Å
C4	O6	sing	1.34Å	1.36Å
O6	C9	sing	1.45Å	1.44Å
C	O	doub	1.21Å	1.24Å
C	N9	sing	1.35Å	1.40Å
N9	C10	sing	1.46Å	1.47Å
N9	N	sing	1.37Å	1.41Å
C10	C18	sing	1.51Å	1.52Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C12	C13	doub	1.38Å	1.42Å	Aromatic
C12	C17	sing	1.38Å	1.43Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C13	C14	sing	1.38Å	1.42Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C14	C15	doub	1.38Å	1.42Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	C16	sing	1.38Å	1.43Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	C17	doub	1.38Å	1.44Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C17	C9	sing	1.51Å	1.51Å
C18	O19	doub	1.21Å	1.22Å
C18	O20	sing	1.34Å	1.35Å
C9	H9C1	sing	1.09Å	1.10Å
C9	H9C2	sing	1.09Å	1.10Å
N	H	sing	1.01Å	1.00Å
N	H2	sing	1.01Å	1.00Å
O20	H20	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C2	C	111.5°	109.5°
C3	C2	H2C1	108.3°	109.5°
C3	C2	H2C2	108.8°	109.5°
C2	C3	C4	110.8°	109.5°
C2	C3	H3C1	108.7°	109.5°
C2	C3	H3C2	109.0°	109.5°
C	C2	H2C1	108.3°	109.4°
C	C2	H2C2	108.8°	109.5°
C2	C	O	120.7°	120.0°
C2	C	N9	117.3°	120.0°
H2C1	C2	H2C2	111.1°	109.4°
C4	C3	H3C1	108.7°	109.5°
C4	C3	H3C2	109.0°	109.5°
C3	C4	O5	125.2°	120.0°
C3	C4	O6	107.8°	120.0°
H3C1	C3	H3C2	110.5°	109.5°
O5	C4	O6	127.0°	120.0°
C4	O6	C9	116.6°	120.0°
O6	C9	C17	108.8°	109.5°
O6	C9	H9C1	109.9°	109.5°
O6	C9	H9C2	109.7°	109.5°
O	C	N9	122.0°	120.0°
C	N9	C10	121.3°	120.0°
C	N9	N	122.8°	120.0°
C10	N9	N	115.9°	120.0°
N9	C10	C18	113.4°	109.5°
N9	C10	H101	107.3°	109.5°
N9	C10	H102	108.2°	109.4°
N9	N	H	109.5°	106.7°
N9	N	H2	109.5°	106.7°
C18	C10	H101	107.3°	109.5°
C18	C10	H102	108.2°	109.5°
C10	C18	O19	128.5°	120.0°
C10	C18	O20	111.4°	120.0°
H101	C10	H102	112.6°	109.4°
C13	C12	C17	120.2°	120.0°
C13	C12	H12	119.9°	120.0°
C12	C13	C14	120.8°	119.9°
C12	C13	H13	119.6°	120.0°
C17	C12	H12	119.9°	120.0°
C12	C17	C16	118.6°	120.0°
C12	C17	C9	119.8°	120.0°
C14	C13	H13	119.6°	120.0°
C13	C14	C15	119.8°	120.0°
C13	C14	H14	120.1°	120.0°
C15	C14	H14	120.1°	120.0°
C14	C15	C16	120.1°	120.0°
C14	C15	H15	120.0°	120.0°
C16	C15	H15	120.0°	120.0°
C15	C16	C17	120.5°	120.0°
C15	C16	H16	119.7°	120.0°
C17	C16	H16	119.7°	120.0°
C16	C17	C9	121.6°	120.0°
C17	C9	H9C1	109.8°	109.5°
C17	C9	H9C2	109.7°	109.5°
O19	C18	O20	120.1°	120.0°
C18	O20	H20	109.5°	120.0°
H9C1	C9	H9C2	108.9°	109.4°
H	N	H2	109.4°	106.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C2	C	H2C1	119.1°	120.0°
C3	C2	C	H2C2	120.0°	120.0°
C3	C2	H2C1	H2C2	119.4°	120.0°
C2	C3	C4	H3C1	119.4°	120.0°
C2	C3	C4	H3C2	120.0°	120.0°
C2	C3	H3C1	H3C2	119.6°	120.0°
C2	C3	C4	O5	42.6°	0.0°
C2	C3	C4	O6	137.3°	180.0°
C3	C2	C	O	35.6°	0.0°
C3	C2	C	N9	145.6°	180.0°
C	C2	H2C1	H2C2	119.4°	120.0°
C	C2	C3	C4	98.7°	180.0°
C	C2	C3	H3C1	141.8°	60.0°
C	C2	C3	H3C2	21.3°	60.0°
C2	C	O	N9	178.7°	179.9°
C2	C	N9	C10	178.3°	180.0°
C2	C	N9	N	2.2°	0.1°
H2C1	C2	C3	C4	142.1°	60.0°
H2C1	C2	C3	H3C1	22.7°	180.0°
H2C1	C2	C3	H3C2	97.8°	60.0°
H2C1	C2	C	O	83.5°	120.0°
H2C1	C2	C	N9	95.3°	59.9°
H2C2	C2	C3	C4	21.2°	60.0°
H2C2	C2	C3	H3C1	98.2°	60.0°
H2C2	C2	C3	H3C2	141.2°	180.0°
H2C2	C2	C	O	155.6°	120.1°
H2C2	C2	C	N9	25.6°	60.0°
C4	C3	H3C1	H3C2	119.6°	120.0°
C3	C4	O5	O6	179.9°	180.0°
C3	C4	O6	C9	179.9°	180.0°
H3C1	C3	C4	O5	162.0°	120.0°
H3C1	C3	C4	O6	17.9°	60.0°
H3C2	C3	C4	O5	77.4°	120.0°
H3C2	C3	C4	O6	102.7°	60.0°
O5	C4	O6	C9	0.0°	0.0°
C4	O6	C9	C17	179.8°	180.0°
C4	O6	C9	H9C1	59.9°	60.0°
C4	O6	C9	H9C2	59.8°	60.0°
O6	C9	C17	C12	171.0°	90.2°
O6	C9	C17	C16	9.2°	90.0°
O6	C9	C17	H9C1	120.3°	120.0°
O6	C9	C17	H9C2	120.0°	120.0°
O6	C9	H9C1	H9C2	120.2°	120.0°
O	C	N9	C10	0.5°	0.1°
O	C	N9	N	179.1°	180.0°
C	N9	C10	N	179.6°	179.9°
C	N9	C10	C18	114.7°	89.9°
C	N9	C10	H101	3.5°	150.0°
C	N9	C10	H102	125.3°	30.1°
C	N9	N	H	3.6°	0.1°
C	N9	N	H2	116.4°	113.8°
N9	C10	C18	H101	118.3°	120.0°
N9	C10	C18	H102	120.0°	120.0°
N9	C10	H101	H102	118.9°	119.9°
N9	C10	C18	O19	27.0°	0.0°
N9	C10	C18	O20	153.6°	180.0°
C10	N9	N	H	176.8°	180.0°
C10	N9	N	H2	63.2°	66.3°
N	N9	C10	C18	64.9°	90.0°
N	N9	C10	H101	176.9°	30.1°
N	N9	C10	H102	55.2°	150.0°
N9	N	H	H2	120.0°	113.7°
C18	C10	H101	H102	118.9°	120.0°
C10	C18	O19	O20	179.3°	180.0°
C10	C18	O20	H20	179.4°	180.0°
H101	C10	C18	O19	91.2°	120.0°
H101	C10	C18	O20	88.1°	60.0°
H102	C10	C18	O19	147.0°	120.0°
H102	C10	C18	O20	33.6°	60.0°
C13	C12	C17	H12	180.0°	179.6°
C12	C13	C14	H13	180.0°	179.8°
C12	C13	C14	C15	0.1°	0.2°
C12	C13	C14	H14	179.8°	179.9°
C13	C12	C17	C16	0.0°	0.5°
C13	C12	C17	C9	179.8°	179.7°
C17	C12	C13	C14	0.1°	0.4°
C17	C12	C13	H13	179.9°	179.7°
C12	C17	C16	C15	0.0°	0.3°
C12	C17	C16	C9	179.8°	179.8°
C12	C17	C16	H16	180.0°	179.8°
C12	C17	C9	H9C1	68.7°	149.7°
C12	C17	C9	H9C2	51.0°	29.8°
H12	C12	C13	C14	179.9°	180.0°
H12	C12	C13	H13	0.1°	0.2°
H12	C12	C17	C16	180.0°	180.0°
H12	C12	C17	C9	0.2°	0.2°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	C16	0.1°	0.1°
C13	C14	C15	H15	179.9°	180.0°
H13	C13	C14	C15	179.9°	179.9°
H13	C13	C14	H14	0.1°	0.1°
C14	C15	C16	H15	180.0°	179.9°
C14	C15	C16	C17	0.0°	0.1°
C14	C15	C16	H16	180.0°	180.0°
H14	C14	C15	C16	179.9°	180.0°
H14	C14	C15	H15	0.1°	0.1°
C15	C16	C17	H16	180.0°	179.9°
C15	C16	C17	C9	179.8°	179.9°
H15	C15	C16	C17	180.0°	180.0°
H15	C15	C16	H16	0.0°	0.0°
C16	C17	C9	H9C1	111.1°	30.0°
C16	C17	C9	H9C2	129.2°	150.0°
H16	C16	C17	C9	0.2°	0.0°
C17	C9	H9C1	H9C2	120.2°	120.0°
O19	C18	O20	H20	0.0°	0.0°

Definition date:	2005-09-29
Last modified:	2023-11-03
Release status:	REL
Processing site:	EBI
Derived from:	2C2M